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/T3-9d9a1113/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/T3-9d9a1113/inputs/seq.fa: 1 curr_seq: _GGGCAGAGCUCAACACAGCGGCACCGAAAAAGAUGUGUAUAAGAGACAGGCUGUGGCUAGACUGCCAUUAUCCCUAUAGUGAGUCGUAUUAAAUUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGCAGAGCUCAACACAGCGGCACCGAAAAAGAUGUGUAUAAGAGACAGGCUGUGGCUAGACUGCCAUUAUCCCUAUAGUGAGUCGUAUUAAAUUC 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 96 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: 485 n_atoms_counter: 485 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 96.000000 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/T3-9d9a1113/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/T3-9d9a1113/inputs/seq.fa: 1 curr_seq: _GGGCAGAGCUCAACACAGCGGCACCGAAAAAGAUGUGUAUAAGAGACAGGCUGUGGCUAGACUGCCAUUAUCCCUAUAGUGAGUCGUAUUAAAUUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGCAGAGCUCAACACAGCGGCACCGAAAAAGAUGUGUAUAAGAGACAGGCUGUGGCUAGACUGCCAUUAUCCCUAUAGUGAGUCGUAUUAAAUUC 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 96 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: 485 n_atoms_counter: 485 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 96.000000 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/T3-9d9a1113/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/T3-9d9a1113/inputs/seq.fa: 1 curr_seq: _GGGCAGAGCUCAACACAGCGGCACCGAAAAAGAUGUGUAUAAGAGACAGGCUGUGGCUAGACUGCCAUUAUCCCUAUAGUGAGUCGUAUUAAAUUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGCAGAGCUCAACACAGCGGCACCGAAAAAGAUGUGUAUAAGAGACAGGCUGUGGCUAGACUGCCAUUAUCCCUAUAGUGAGUCGUAUUAAAUUC 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 96 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: 485 n_atoms_counter: 485 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 96.000000 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/T3-9d9a1113/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/T3-9d9a1113/inputs/seq.fa: 1 curr_seq: _GGGCAGAGCUCAACACAGCGGCACCGAAAAAGAUGUGUAUAAGAGACAGGCUGUGGCUAGACUGCCAUUAUCCCUAUAGUGAGUCGUAUUAAAUUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGCAGAGCUCAACACAGCGGCACCGAAAAAGAUGUGUAUAAGAGACAGGCUGUGGCUAGACUGCCAUUAUCCCUAUAGUGAGUCGUAUUAAAUUC 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 96 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: 485 n_atoms_counter: 485 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 96.000000 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/T3-9d9a1113/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/T3-9d9a1113/inputs/seq.fa: 1 curr_seq: _GGGCAGAGCUCAACACAGCGGCACCGAAAAAGAUGUGUAUAAGAGACAGGCUGUGGCUAGACUGCCAUUAUCCCUAUAGUGAGUCGUAUUAAAUUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGCAGAGCUCAACACAGCGGCACCGAAAAAGAUGUGUAUAAGAGACAGGCUGUGGCUAGACUGCCAUUAUCCCUAUAGUGAGUCGUAUUAAAUUC 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 96 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: 485 n_atoms_counter: 485 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 96.000000 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/T3-9d9a1113/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/T3-9d9a1113/inputs/seq.fa: 1 curr_seq: _GGGCAGAGCUCAACACAGCGGCACCGAAAAAGAUGUGUAUAAGAGACAGGCUGUGGCUAGACUGCCAUUAUCCCUAUAGUGAGUCGUAUUAAAUUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGCAGAGCUCAACACAGCGGCACCGAAAAAGAUGUGUAUAAGAGACAGGCUGUGGCUAGACUGCCAUUAUCCCUAUAGUGAGUCGUAUUAAAUUC 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 96 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: 485 n_atoms_counter: 485 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 96.000000 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/T3-9d9a1113/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/T3-9d9a1113/inputs/seq.fa: 1 curr_seq: _GGGCAGAGCUCAACACAGCGGCACCGAAAAAGAUGUGUAUAAGAGACAGGCUGUGGCUAGACUGCCAUUAUCCCUAUAGUGAGUCGUAUUAAAUUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGCAGAGCUCAACACAGCGGCACCGAAAAAGAUGUGUAUAAGAGACAGGCUGUGGCUAGACUGCCAUUAUCCCUAUAGUGAGUCGUAUUAAAUUC 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 96 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: 485 n_atoms_counter: 485 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 96.000000 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/T3-9d9a1113/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/T3-9d9a1113/inputs/seq.fa: 1 curr_seq: _GGGCAGAGCUCAACACAGCGGCACCGAAAAAGAUGUGUAUAAGAGACAGGCUGUGGCUAGACUGCCAUUAUCCCUAUAGUGAGUCGUAUUAAAUUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGCAGAGCUCAACACAGCGGCACCGAAAAAGAUGUGUAUAAGAGACAGGCUGUGGCUAGACUGCCAUUAUCCCUAUAGUGAGUCGUAUUAAAUUC 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 96 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: 485 n_atoms_counter: 485 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 96.000000 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/T3-9d9a1113/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/T3-9d9a1113/inputs/seq.fa: 1 curr_seq: _GGGCAGAGCUCAACACAGCGGCACCGAAAAAGAUGUGUAUAAGAGACAGGCUGUGGCUAGACUGCCAUUAUCCCUAUAGUGAGUCGUAUUAAAUUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGCAGAGCUCAACACAGCGGCACCGAAAAAGAUGUGUAUAAGAGACAGGCUGUGGCUAGACUGCCAUUAUCCCUAUAGUGAGUCGUAUUAAAUUC 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 96 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: 485 n_atoms_counter: 485 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 96.000000 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/T3-9d9a1113/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/T3-9d9a1113/inputs/seq.fa: 1 curr_seq: _GGGCAGAGCUCAACACAGCGGCACCGAAAAAGAUGUGUAUAAGAGACAGGCUGUGGCUAGACUGCCAUUAUCCCUAUAGUGAGUCGUAUUAAAUUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGCAGAGCUCAACACAGCGGCACCGAAAAAGAUGUGUAUAAGAGACAGGCUGUGGCUAGACUGCCAUUAUCCCUAUAGUGAGUCGUAUUAAAUUC 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 96 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: 485 n_atoms_counter: 485 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 96.000000 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: -390.404146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.404146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.404146 (E_RNA) where: Base-Base interactions energy: -16.518 where: short stacking energy: -16.518 Base-Backbone interact. energy: -0.000 local terms energy: -373.886345 where: bonds (distance) C4'-P energy: -93.271 bonds (distance) P-C4' energy: -86.781 flat angles C4'-P-C4' energy: -70.486 flat angles P-C4'-P energy: -80.628 tors. eta vs tors. theta energy: -42.720 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: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -390.404146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.404146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.404146 (E_RNA) where: Base-Base interactions energy: -16.518 where: short stacking energy: -16.518 Base-Backbone interact. energy: -0.000 local terms energy: -373.886345 where: bonds (distance) C4'-P energy: -93.271 bonds (distance) P-C4' energy: -86.781 flat angles C4'-P-C4' energy: -70.486 flat angles P-C4'-P energy: -80.628 tors. eta vs tors. theta energy: -42.720 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: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -390.404146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.404146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.404146 (E_RNA) where: Base-Base interactions energy: -16.518 where: short stacking energy: -16.518 Base-Backbone interact. energy: -0.000 local terms energy: -373.886345 where: bonds (distance) C4'-P energy: -93.271 bonds (distance) P-C4' energy: -86.781 flat angles C4'-P-C4' energy: -70.486 flat angles P-C4'-P energy: -80.628 tors. eta vs tors. theta energy: -42.720 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: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -390.404146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.404146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.404146 (E_RNA) where: Base-Base interactions energy: -16.518 where: short stacking energy: -16.518 Base-Backbone interact. energy: -0.000 local terms energy: -373.886345 where: bonds (distance) C4'-P energy: -93.271 bonds (distance) P-C4' energy: -86.781 flat angles C4'-P-C4' energy: -70.486 flat angles P-C4'-P energy: -80.628 tors. eta vs tors. theta energy: -42.720 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: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -390.404146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.404146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.404146 (E_RNA) where: Base-Base interactions energy: -16.518 where: short stacking energy: -16.518 Base-Backbone interact. energy: -0.000 local terms energy: -373.886345 where: bonds (distance) C4'-P energy: -93.271 bonds (distance) P-C4' energy: -86.781 flat angles C4'-P-C4' energy: -70.486 flat angles P-C4'-P energy: -80.628 tors. eta vs tors. theta energy: -42.720 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: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -390.404146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.404146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.404146 (E_RNA) where: Base-Base interactions energy: -16.518 where: short stacking energy: -16.518 Base-Backbone interact. energy: -0.000 local terms energy: -373.886345 where: bonds (distance) C4'-P energy: -93.271 bonds (distance) P-C4' energy: -86.781 flat angles C4'-P-C4' energy: -70.486 flat angles P-C4'-P energy: -80.628 tors. eta vs tors. theta energy: -42.720 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: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -390.404146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.404146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.404146 (E_RNA) where: Base-Base interactions energy: -16.518 where: short stacking energy: -16.518 Base-Backbone interact. energy: -0.000 local terms energy: -373.886345 where: bonds (distance) C4'-P energy: -93.271 bonds (distance) P-C4' energy: -86.781 flat angles C4'-P-C4' energy: -70.486 flat angles P-C4'-P energy: -80.628 tors. eta vs tors. theta energy: -42.720 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: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -390.404146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.404146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.404146 (E_RNA) where: Base-Base interactions energy: -16.518 where: short stacking energy: -16.518 Base-Backbone interact. energy: -0.000 local terms energy: -373.886345 where: bonds (distance) C4'-P energy: -93.271 bonds (distance) P-C4' energy: -86.781 flat angles C4'-P-C4' energy: -70.486 flat angles P-C4'-P energy: -80.628 tors. eta vs tors. theta energy: -42.720 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: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -390.404146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.404146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.404146 (E_RNA) where: Base-Base interactions energy: -16.518 where: short stacking energy: -16.518 Base-Backbone interact. energy: -0.000 local terms energy: -373.886345 where: bonds (distance) C4'-P energy: -93.271 bonds (distance) P-C4' energy: -86.781 flat angles C4'-P-C4' energy: -70.486 flat angles P-C4'-P energy: -80.628 tors. eta vs tors. theta energy: -42.720 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: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -390.404146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.404146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.404146 (E_RNA) where: Base-Base interactions energy: -16.518 where: short stacking energy: -16.518 Base-Backbone interact. energy: -0.000 local terms energy: -373.886345 where: bonds (distance) C4'-P energy: -93.271 bonds (distance) P-C4' energy: -86.781 flat angles C4'-P-C4' energy: -70.486 flat angles P-C4'-P energy: -80.628 tors. eta vs tors. theta energy: -42.720 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: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -513.702322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.702322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.702322 (E_RNA) where: Base-Base interactions energy: -223.144 where: short stacking energy: -216.782 Base-Backbone interact. energy: -0.377 local terms energy: -290.181443 where: bonds (distance) C4'-P energy: -56.692 bonds (distance) P-C4' energy: -68.059 flat angles C4'-P-C4' energy: -63.471 flat angles P-C4'-P energy: -48.874 tors. eta vs tors. theta energy: -53.084 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: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -466.276749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.276749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.276749 (E_RNA) where: Base-Base interactions energy: -190.152 where: short stacking energy: -185.154 Base-Backbone interact. energy: -0.898 local terms energy: -275.226237 where: bonds (distance) C4'-P energy: -50.737 bonds (distance) P-C4' energy: -68.038 flat angles C4'-P-C4' energy: -64.040 flat angles P-C4'-P energy: -51.519 tors. eta vs tors. theta energy: -40.893 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: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -434.933180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.933180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.933180 (E_RNA) where: Base-Base interactions energy: -170.233 where: short stacking energy: -164.979 Base-Backbone interact. energy: -0.105 local terms energy: -264.595286 where: bonds (distance) C4'-P energy: -62.644 bonds (distance) P-C4' energy: -64.557 flat angles C4'-P-C4' energy: -59.763 flat angles P-C4'-P energy: -36.993 tors. eta vs tors. theta energy: -40.639 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: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -402.606711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.606711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.606711 (E_RNA) where: Base-Base interactions energy: -161.109 where: short stacking energy: -156.228 Base-Backbone interact. energy: -1.466 local terms energy: -240.031848 where: bonds (distance) C4'-P energy: -51.562 bonds (distance) P-C4' energy: -62.670 flat angles C4'-P-C4' energy: -53.042 flat angles P-C4'-P energy: -36.605 tors. eta vs tors. theta energy: -36.153 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: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -390.237141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.237141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.237141 (E_RNA) where: Base-Base interactions energy: -161.884 where: short stacking energy: -143.378 Base-Backbone interact. energy: 0.523 local terms energy: -228.875933 where: bonds (distance) C4'-P energy: -62.748 bonds (distance) P-C4' energy: -57.893 flat angles C4'-P-C4' energy: -56.903 flat angles P-C4'-P energy: -29.323 tors. eta vs tors. theta energy: -22.009 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: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -389.775837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.775837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.775837 (E_RNA) where: Base-Base interactions energy: -16.518 where: short stacking energy: -16.518 Base-Backbone interact. energy: -0.000 local terms energy: -373.258036 where: bonds (distance) C4'-P energy: -93.156 bonds (distance) P-C4' energy: -86.774 flat angles C4'-P-C4' energy: -69.901 flat angles P-C4'-P energy: -80.554 tors. eta vs tors. theta energy: -42.874 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: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -389.775837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.775837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.775837 (E_RNA) where: Base-Base interactions energy: -16.518 where: short stacking energy: -16.518 Base-Backbone interact. energy: -0.000 local terms energy: -373.258036 where: bonds (distance) C4'-P energy: -93.156 bonds (distance) P-C4' energy: -86.774 flat angles C4'-P-C4' energy: -69.901 flat angles P-C4'-P energy: -80.554 tors. eta vs tors. theta energy: -42.874 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: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -391.517645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.517645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.517645 (E_RNA) where: Base-Base interactions energy: -20.604 where: short stacking energy: -20.604 Base-Backbone interact. energy: -0.000 local terms energy: -370.913291 where: bonds (distance) C4'-P energy: -91.351 bonds (distance) P-C4' energy: -85.838 flat angles C4'-P-C4' energy: -70.385 flat angles P-C4'-P energy: -79.893 tors. eta vs tors. theta energy: -43.447 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: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -391.084866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.084866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.084866 (E_RNA) where: Base-Base interactions energy: -20.347 where: short stacking energy: -20.347 Base-Backbone interact. energy: -0.000 local terms energy: -370.737911 where: bonds (distance) C4'-P energy: -91.351 bonds (distance) P-C4' energy: -85.838 flat angles C4'-P-C4' energy: -70.385 flat angles P-C4'-P energy: -79.893 tors. eta vs tors. theta energy: -43.272 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: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -390.473241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.473241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.473241 (E_RNA) where: Base-Base interactions energy: -19.647 where: short stacking energy: -19.647 Base-Backbone interact. energy: -0.000 local terms energy: -370.826303 where: bonds (distance) C4'-P energy: -91.351 bonds (distance) P-C4' energy: -85.838 flat angles C4'-P-C4' energy: -70.473 flat angles P-C4'-P energy: -79.893 tors. eta vs tors. theta energy: -43.272 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: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -577.683837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.683837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.683837 (E_RNA) where: Base-Base interactions energy: -293.726 where: short stacking energy: -232.153 Base-Backbone interact. energy: 0.159 local terms energy: -284.116856 where: bonds (distance) C4'-P energy: -62.141 bonds (distance) P-C4' energy: -61.839 flat angles C4'-P-C4' energy: -63.459 flat angles P-C4'-P energy: -36.815 tors. eta vs tors. theta energy: -59.863 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: 3 Temperature: 0.950000 Total energy: -591.101565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.101565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.101565 (E_RNA) where: Base-Base interactions energy: -305.293 where: short stacking energy: -219.812 Base-Backbone interact. energy: -0.310 local terms energy: -285.498149 where: bonds (distance) C4'-P energy: -55.695 bonds (distance) P-C4' energy: -58.519 flat angles C4'-P-C4' energy: -65.479 flat angles P-C4'-P energy: -50.143 tors. eta vs tors. theta energy: -55.663 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: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -469.948856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.948856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.948856 (E_RNA) where: Base-Base interactions energy: -205.616 where: short stacking energy: -191.306 Base-Backbone interact. energy: -0.076 local terms energy: -264.256701 where: bonds (distance) C4'-P energy: -59.989 bonds (distance) P-C4' energy: -60.010 flat angles C4'-P-C4' energy: -60.074 flat angles P-C4'-P energy: -40.503 tors. eta vs tors. theta energy: -43.680 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: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -499.898992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.898992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.898992 (E_RNA) where: Base-Base interactions energy: -253.978 where: short stacking energy: -162.229 Base-Backbone interact. energy: -1.338 local terms energy: -244.583202 where: bonds (distance) C4'-P energy: -57.795 bonds (distance) P-C4' energy: -64.173 flat angles C4'-P-C4' energy: -52.662 flat angles P-C4'-P energy: -43.458 tors. eta vs tors. theta energy: -26.495 Dist. restrs. and SS energy: 0.000 (S_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: 3 Temperature: 1.100000 Total energy: -394.311611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.311611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.311611 (E_RNA) where: Base-Base interactions energy: -184.178 where: short stacking energy: -167.536 Base-Backbone interact. energy: 4.205 local terms energy: -214.338583 where: bonds (distance) C4'-P energy: -52.753 bonds (distance) P-C4' energy: -62.167 flat angles C4'-P-C4' energy: -47.337 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -30.054 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: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -340.744707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.744707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.744707 (E_RNA) where: Base-Base interactions energy: -144.348 where: short stacking energy: -113.289 Base-Backbone interact. energy: -0.835 local terms energy: -195.561706 where: bonds (distance) C4'-P energy: -47.155 bonds (distance) P-C4' energy: -54.346 flat angles C4'-P-C4' energy: -54.772 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -12.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -350.926950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.926950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.926950 (E_RNA) where: Base-Base interactions energy: -164.339 where: short stacking energy: -111.485 Base-Backbone interact. energy: -0.927 local terms energy: -185.660316 where: bonds (distance) C4'-P energy: -47.606 bonds (distance) P-C4' energy: -58.786 flat angles C4'-P-C4' energy: -46.043 flat angles P-C4'-P energy: -29.134 tors. eta vs tors. theta energy: -4.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -353.607058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.607058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.607058 (E_RNA) where: Base-Base interactions energy: -175.531 where: short stacking energy: -106.123 Base-Backbone interact. energy: -2.851 local terms energy: -175.224955 where: bonds (distance) C4'-P energy: -46.347 bonds (distance) P-C4' energy: -57.561 flat angles C4'-P-C4' energy: -40.337 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -5.310 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: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -277.351685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.351685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.351685 (E_RNA) where: Base-Base interactions energy: -96.961 where: short stacking energy: -87.237 Base-Backbone interact. energy: 3.377 local terms energy: -183.767576 where: bonds (distance) C4'-P energy: -53.153 bonds (distance) P-C4' energy: -41.487 flat angles C4'-P-C4' energy: -55.159 flat angles P-C4'-P energy: -33.181 tors. eta vs tors. theta energy: -0.787 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: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -263.783269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.783269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.783269 (E_RNA) where: Base-Base interactions energy: -69.899 where: short stacking energy: -65.172 Base-Backbone interact. energy: -1.188 local terms energy: -192.695432 where: bonds (distance) C4'-P energy: -53.759 bonds (distance) P-C4' energy: -66.660 flat angles C4'-P-C4' energy: -48.034 flat angles P-C4'-P energy: -29.314 tors. eta vs tors. theta energy: 5.071 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: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -632.903104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.903104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.903104 (E_RNA) where: Base-Base interactions energy: -347.810 where: short stacking energy: -228.937 Base-Backbone interact. energy: 0.281 local terms energy: -285.374315 where: bonds (distance) C4'-P energy: -57.708 bonds (distance) P-C4' energy: -67.953 flat angles C4'-P-C4' energy: -55.479 flat angles P-C4'-P energy: -43.169 tors. eta vs tors. theta energy: -61.066 Dist. restrs. and SS energy: 0.000 (S_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: -532.753583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.753583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.753583 (E_RNA) where: Base-Base interactions energy: -269.207 where: short stacking energy: -178.416 Base-Backbone interact. energy: 0.198 local terms energy: -263.744258 where: bonds (distance) C4'-P energy: -63.104 bonds (distance) P-C4' energy: -63.349 flat angles C4'-P-C4' energy: -56.917 flat angles P-C4'-P energy: -44.777 tors. eta vs tors. theta energy: -35.597 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: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -579.929523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.929523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.929523 (E_RNA) where: Base-Base interactions energy: -315.812 where: short stacking energy: -200.907 Base-Backbone interact. energy: -1.245 local terms energy: -262.872924 where: bonds (distance) C4'-P energy: -57.034 bonds (distance) P-C4' energy: -65.235 flat angles C4'-P-C4' energy: -59.844 flat angles P-C4'-P energy: -36.211 tors. eta vs tors. theta energy: -44.549 Dist. restrs. and SS energy: 0.000 (S_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: -457.680639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.680639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.680639 (E_RNA) where: Base-Base interactions energy: -221.079 where: short stacking energy: -140.048 Base-Backbone interact. energy: -1.092 local terms energy: -235.509584 where: bonds (distance) C4'-P energy: -59.838 bonds (distance) P-C4' energy: -60.220 flat angles C4'-P-C4' energy: -60.606 flat angles P-C4'-P energy: -36.887 tors. eta vs tors. theta energy: -17.959 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: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -376.379636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.379636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.379636 (E_RNA) where: Base-Base interactions energy: -156.174 where: short stacking energy: -145.616 Base-Backbone interact. energy: 2.320 local terms energy: -222.526454 where: bonds (distance) C4'-P energy: -53.799 bonds (distance) P-C4' energy: -54.731 flat angles C4'-P-C4' energy: -47.961 flat angles P-C4'-P energy: -33.641 tors. eta vs tors. theta energy: -32.393 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: 6, replica: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -350.996570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.996570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.996570 (E_RNA) where: Base-Base interactions energy: -138.946 where: short stacking energy: -133.556 Base-Backbone interact. energy: -0.428 local terms energy: -211.622941 where: bonds (distance) C4'-P energy: -50.020 bonds (distance) P-C4' energy: -56.527 flat angles C4'-P-C4' energy: -56.005 flat angles P-C4'-P energy: -32.910 tors. eta vs tors. theta energy: -16.161 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: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -395.292547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.292547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.292547 (E_RNA) where: Base-Base interactions energy: -200.962 where: short stacking energy: -93.201 Base-Backbone interact. energy: 1.318 local terms energy: -195.648870 where: bonds (distance) C4'-P energy: -48.493 bonds (distance) P-C4' energy: -62.429 flat angles C4'-P-C4' energy: -44.744 flat angles P-C4'-P energy: -32.966 tors. eta vs tors. theta energy: -7.016 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: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -347.238180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.238180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.238180 (E_RNA) where: Base-Base interactions energy: -169.722 where: short stacking energy: -117.648 Base-Backbone interact. energy: 1.105 local terms energy: -178.620687 where: bonds (distance) C4'-P energy: -45.291 bonds (distance) P-C4' energy: -48.727 flat angles C4'-P-C4' energy: -44.624 flat angles P-C4'-P energy: -33.840 tors. eta vs tors. theta energy: -6.139 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: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -351.983160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.983160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.983160 (E_RNA) where: Base-Base interactions energy: -148.471 where: short stacking energy: -119.055 Base-Backbone interact. energy: 0.720 local terms energy: -204.232336 where: bonds (distance) C4'-P energy: -51.011 bonds (distance) P-C4' energy: -59.459 flat angles C4'-P-C4' energy: -44.920 flat angles P-C4'-P energy: -31.956 tors. eta vs tors. theta energy: -16.887 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: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -249.410263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.410263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.410263 (E_RNA) where: Base-Base interactions energy: -73.087 where: short stacking energy: -56.380 Base-Backbone interact. energy: 0.989 local terms energy: -177.312567 where: bonds (distance) C4'-P energy: -50.479 bonds (distance) P-C4' energy: -61.200 flat angles C4'-P-C4' energy: -46.506 flat angles P-C4'-P energy: -29.299 tors. eta vs tors. theta energy: 10.172 Dist. restrs. and SS energy: 0.000 (S_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: -653.387925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.387925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.387925 (E_RNA) where: Base-Base interactions energy: -370.553 where: short stacking energy: -238.379 Base-Backbone interact. energy: 1.398 local terms energy: -284.232911 where: bonds (distance) C4'-P energy: -55.083 bonds (distance) P-C4' energy: -66.745 flat angles C4'-P-C4' energy: -67.158 flat angles P-C4'-P energy: -43.554 tors. eta vs tors. theta energy: -51.692 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: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -635.092937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.092937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.092937 (E_RNA) where: Base-Base interactions energy: -355.568 where: short stacking energy: -204.975 Base-Backbone interact. energy: -0.521 local terms energy: -279.004036 where: bonds (distance) C4'-P energy: -59.131 bonds (distance) P-C4' energy: -65.783 flat angles C4'-P-C4' energy: -67.086 flat angles P-C4'-P energy: -40.118 tors. eta vs tors. theta energy: -46.886 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: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -571.718156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.718156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.718156 (E_RNA) where: Base-Base interactions energy: -309.575 where: short stacking energy: -188.330 Base-Backbone interact. energy: -1.038 local terms energy: -261.105186 where: bonds (distance) C4'-P energy: -58.760 bonds (distance) P-C4' energy: -57.977 flat angles C4'-P-C4' energy: -66.835 flat angles P-C4'-P energy: -35.883 tors. eta vs tors. theta energy: -41.650 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: 4, replica: 2 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -500.386233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.386233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.386233 (E_RNA) where: Base-Base interactions energy: -263.003 where: short stacking energy: -162.699 Base-Backbone interact. energy: -1.040 local terms energy: -236.343846 where: bonds (distance) C4'-P energy: -56.436 bonds (distance) P-C4' energy: -51.322 flat angles C4'-P-C4' energy: -57.673 flat angles P-C4'-P energy: -33.413 tors. eta vs tors. theta energy: -37.500 Dist. restrs. and SS energy: 0.000 (S_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: 5 Temperature: 1.100000 Total energy: -389.278840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.278840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.278840 (E_RNA) where: Base-Base interactions energy: -182.261 where: short stacking energy: -142.607 Base-Backbone interact. energy: -0.670 local terms energy: -206.348193 where: bonds (distance) C4'-P energy: -43.750 bonds (distance) P-C4' energy: -61.758 flat angles C4'-P-C4' energy: -57.007 flat angles P-C4'-P energy: -42.685 tors. eta vs tors. theta energy: -1.148 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: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -491.951721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.951721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.951721 (E_RNA) where: Base-Base interactions energy: -271.866 where: short stacking energy: -171.777 Base-Backbone interact. energy: -0.558 local terms energy: -219.528550 where: bonds (distance) C4'-P energy: -56.256 bonds (distance) P-C4' energy: -45.904 flat angles C4'-P-C4' energy: -52.654 flat angles P-C4'-P energy: -34.588 tors. eta vs tors. theta energy: -30.126 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: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -357.742422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.742422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.742422 (E_RNA) where: Base-Base interactions energy: -159.012 where: short stacking energy: -132.999 Base-Backbone interact. energy: -0.359 local terms energy: -198.371791 where: bonds (distance) C4'-P energy: -55.053 bonds (distance) P-C4' energy: -56.513 flat angles C4'-P-C4' energy: -56.436 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -10.360 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: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -311.000076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.000076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.000076 (E_RNA) where: Base-Base interactions energy: -131.854 where: short stacking energy: -87.297 Base-Backbone interact. energy: -0.826 local terms energy: -178.319780 where: bonds (distance) C4'-P energy: -59.133 bonds (distance) P-C4' energy: -54.761 flat angles C4'-P-C4' energy: -41.641 flat angles P-C4'-P energy: -34.017 tors. eta vs tors. theta energy: 11.232 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: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -345.399098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.399098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.399098 (E_RNA) where: Base-Base interactions energy: -143.872 where: short stacking energy: -88.405 Base-Backbone interact. energy: -2.118 local terms energy: -199.409519 where: bonds (distance) C4'-P energy: -54.400 bonds (distance) P-C4' energy: -63.526 flat angles C4'-P-C4' energy: -50.054 flat angles P-C4'-P energy: -30.632 tors. eta vs tors. theta energy: -0.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -280.288323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.288323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.288323 (E_RNA) where: Base-Base interactions energy: -108.008 where: short stacking energy: -81.585 Base-Backbone interact. energy: 1.360 local terms energy: -173.640911 where: bonds (distance) C4'-P energy: -59.109 bonds (distance) P-C4' energy: -41.544 flat angles C4'-P-C4' energy: -45.003 flat angles P-C4'-P energy: -32.006 tors. eta vs tors. theta energy: 4.021 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: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -705.894423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.894423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.894423 (E_RNA) where: Base-Base interactions energy: -424.286 where: short stacking energy: -215.229 Base-Backbone interact. energy: -0.748 local terms energy: -280.859765 where: bonds (distance) C4'-P energy: -64.720 bonds (distance) P-C4' energy: -65.781 flat angles C4'-P-C4' energy: -62.649 flat angles P-C4'-P energy: -40.328 tors. eta vs tors. theta energy: -47.382 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: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -595.409146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.409146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.409146 (E_RNA) where: Base-Base interactions energy: -326.582 where: short stacking energy: -214.099 Base-Backbone interact. energy: -0.537 local terms energy: -268.289696 where: bonds (distance) C4'-P energy: -52.363 bonds (distance) P-C4' energy: -65.224 flat angles C4'-P-C4' energy: -64.410 flat angles P-C4'-P energy: -34.897 tors. eta vs tors. theta energy: -51.395 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: 3, replica: 3 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -582.480359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.480359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.480359 (E_RNA) where: Base-Base interactions energy: -326.439 where: short stacking energy: -204.345 Base-Backbone interact. energy: 1.839 local terms energy: -257.880972 where: bonds (distance) C4'-P energy: -51.811 bonds (distance) P-C4' energy: -60.417 flat angles C4'-P-C4' energy: -64.495 flat angles P-C4'-P energy: -29.671 tors. eta vs tors. theta energy: -51.488 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: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -541.837728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.837728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.837728 (E_RNA) where: Base-Base interactions energy: -296.213 where: short stacking energy: -189.643 Base-Backbone interact. energy: -0.296 local terms energy: -245.328883 where: bonds (distance) C4'-P energy: -53.791 bonds (distance) P-C4' energy: -56.765 flat angles C4'-P-C4' energy: -59.319 flat angles P-C4'-P energy: -38.102 tors. eta vs tors. theta energy: -37.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -503.683150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.683150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.683150 (E_RNA) where: Base-Base interactions energy: -271.083 where: short stacking energy: -149.701 Base-Backbone interact. energy: 3.122 local terms energy: -235.722165 where: bonds (distance) C4'-P energy: -59.219 bonds (distance) P-C4' energy: -48.116 flat angles C4'-P-C4' energy: -60.352 flat angles P-C4'-P energy: -35.918 tors. eta vs tors. theta energy: -32.118 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: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -371.807315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.807315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.807315 (E_RNA) where: Base-Base interactions energy: -187.202 where: short stacking energy: -115.573 Base-Backbone interact. energy: 3.062 local terms energy: -187.667212 where: bonds (distance) C4'-P energy: -49.484 bonds (distance) P-C4' energy: -56.109 flat angles C4'-P-C4' energy: -51.663 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -9.895 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: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -340.852124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.852124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.852124 (E_RNA) where: Base-Base interactions energy: -137.372 where: short stacking energy: -115.506 Base-Backbone interact. energy: 1.424 local terms energy: -204.904338 where: bonds (distance) C4'-P energy: -51.679 bonds (distance) P-C4' energy: -41.828 flat angles C4'-P-C4' energy: -66.308 flat angles P-C4'-P energy: -33.059 tors. eta vs tors. theta energy: -12.031 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: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -344.239231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.239231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.239231 (E_RNA) where: Base-Base interactions energy: -149.390 where: short stacking energy: -96.922 Base-Backbone interact. energy: -1.582 local terms energy: -193.266372 where: bonds (distance) C4'-P energy: -57.374 bonds (distance) P-C4' energy: -56.644 flat angles C4'-P-C4' energy: -41.070 flat angles P-C4'-P energy: -38.313 tors. eta vs tors. theta energy: 0.134 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: 9, replica: 7 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -340.590089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.590089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.590089 (E_RNA) where: Base-Base interactions energy: -170.884 where: short stacking energy: -98.693 Base-Backbone interact. energy: 0.213 local terms energy: -169.919526 where: bonds (distance) C4'-P energy: -42.915 bonds (distance) P-C4' energy: -59.706 flat angles C4'-P-C4' energy: -48.130 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: 3.250 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: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -238.371903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.371903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.371903 (E_RNA) where: Base-Base interactions energy: -86.176 where: short stacking energy: -64.239 Base-Backbone interact. energy: -1.273 local terms energy: -150.922869 where: bonds (distance) C4'-P energy: -51.288 bonds (distance) P-C4' energy: -47.143 flat angles C4'-P-C4' energy: -47.927 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: 12.120 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: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -713.542172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.542172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.542172 (E_RNA) where: Base-Base interactions energy: -433.021 where: short stacking energy: -234.052 Base-Backbone interact. energy: -0.593 local terms energy: -279.928577 where: bonds (distance) C4'-P energy: -56.860 bonds (distance) P-C4' energy: -66.563 flat angles C4'-P-C4' energy: -66.029 flat angles P-C4'-P energy: -43.048 tors. eta vs tors. theta energy: -47.428 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: 2, replica: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -704.226508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.226508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.226508 (E_RNA) where: Base-Base interactions energy: -446.286 where: short stacking energy: -234.220 Base-Backbone interact. energy: -0.215 local terms energy: -257.724662 where: bonds (distance) C4'-P energy: -56.765 bonds (distance) P-C4' energy: -63.079 flat angles C4'-P-C4' energy: -65.246 flat angles P-C4'-P energy: -32.008 tors. eta vs tors. theta energy: -40.627 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: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -631.288590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.288590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.288590 (E_RNA) where: Base-Base interactions energy: -356.238 where: short stacking energy: -203.912 Base-Backbone interact. energy: -2.171 local terms energy: -272.879787 where: bonds (distance) C4'-P energy: -46.749 bonds (distance) P-C4' energy: -66.215 flat angles C4'-P-C4' energy: -61.066 flat angles P-C4'-P energy: -54.630 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: 4, replica: 2 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -525.169989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.169989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.169989 (E_RNA) where: Base-Base interactions energy: -274.495 where: short stacking energy: -144.566 Base-Backbone interact. energy: -2.763 local terms energy: -247.911852 where: bonds (distance) C4'-P energy: -60.679 bonds (distance) P-C4' energy: -57.619 flat angles C4'-P-C4' energy: -57.394 flat angles P-C4'-P energy: -39.532 tors. eta vs tors. theta energy: -32.689 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: 9 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -542.495439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.495439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.495439 (E_RNA) where: Base-Base interactions energy: -320.897 where: short stacking energy: -194.482 Base-Backbone interact. energy: 1.696 local terms energy: -223.293980 where: bonds (distance) C4'-P energy: -47.247 bonds (distance) P-C4' energy: -57.586 flat angles C4'-P-C4' energy: -62.539 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -30.422 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: 4 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -441.763177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.763177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.763177 (E_RNA) where: Base-Base interactions energy: -217.827 where: short stacking energy: -143.839 Base-Backbone interact. energy: -1.573 local terms energy: -222.363389 where: bonds (distance) C4'-P energy: -56.762 bonds (distance) P-C4' energy: -61.869 flat angles C4'-P-C4' energy: -48.184 flat angles P-C4'-P energy: -33.581 tors. eta vs tors. theta energy: -21.967 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: 7, replica: 8 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -327.940482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.940482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.940482 (E_RNA) where: Base-Base interactions energy: -136.025 where: short stacking energy: -115.922 Base-Backbone interact. energy: -0.069 local terms energy: -191.847205 where: bonds (distance) C4'-P energy: -54.351 bonds (distance) P-C4' energy: -55.078 flat angles C4'-P-C4' energy: -40.866 flat angles P-C4'-P energy: -33.212 tors. eta vs tors. theta energy: -8.339 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: 8, replica: 6 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -364.131585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.131585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.131585 (E_RNA) where: Base-Base interactions energy: -182.240 where: short stacking energy: -112.282 Base-Backbone interact. energy: 3.362 local terms energy: -185.253833 where: bonds (distance) C4'-P energy: -53.984 bonds (distance) P-C4' energy: -55.142 flat angles C4'-P-C4' energy: -44.827 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -10.809 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: 9, replica: 7 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -328.479814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.479814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.479814 (E_RNA) where: Base-Base interactions energy: -156.665 where: short stacking energy: -88.158 Base-Backbone interact. energy: 4.031 local terms energy: -175.845485 where: bonds (distance) C4'-P energy: -56.974 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -50.595 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -3.623 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: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -250.892203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.892203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.892203 (E_RNA) where: Base-Base interactions energy: -94.200 where: short stacking energy: -73.737 Base-Backbone interact. energy: -0.787 local terms energy: -155.904830 where: bonds (distance) C4'-P energy: -43.981 bonds (distance) P-C4' energy: -56.458 flat angles C4'-P-C4' energy: -46.671 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: 14.527 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: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -710.238791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.238791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.238791 (E_RNA) where: Base-Base interactions energy: -419.471 where: short stacking energy: -224.362 Base-Backbone interact. energy: -4.266 local terms energy: -286.501234 where: bonds (distance) C4'-P energy: -59.653 bonds (distance) P-C4' energy: -66.967 flat angles C4'-P-C4' energy: -59.776 flat angles P-C4'-P energy: -47.112 tors. eta vs tors. theta energy: -52.993 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: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -699.926788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.926788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.926788 (E_RNA) where: Base-Base interactions energy: -441.963 where: short stacking energy: -229.938 Base-Backbone interact. energy: -0.031 local terms energy: -257.932525 where: bonds (distance) C4'-P energy: -53.564 bonds (distance) P-C4' energy: -57.843 flat angles C4'-P-C4' energy: -58.473 flat angles P-C4'-P energy: -41.357 tors. eta vs tors. theta energy: -46.696 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: 3, replica: 1 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -658.339805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.339805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.339805 (E_RNA) where: Base-Base interactions energy: -390.450 where: short stacking energy: -198.480 Base-Backbone interact. energy: -1.828 local terms energy: -266.060857 where: bonds (distance) C4'-P energy: -63.228 bonds (distance) P-C4' energy: -66.978 flat angles C4'-P-C4' energy: -64.426 flat angles P-C4'-P energy: -37.019 tors. eta vs tors. theta energy: -34.410 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: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -492.094054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.094054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.094054 (E_RNA) where: Base-Base interactions energy: -240.134 where: short stacking energy: -162.645 Base-Backbone interact. energy: -0.333 local terms energy: -251.627240 where: bonds (distance) C4'-P energy: -62.357 bonds (distance) P-C4' energy: -61.379 flat angles C4'-P-C4' energy: -64.279 flat angles P-C4'-P energy: -35.268 tors. eta vs tors. theta energy: -28.344 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: 5, replica: 9 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -607.527520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.527520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.527520 (E_RNA) where: Base-Base interactions energy: -360.722 where: short stacking energy: -178.958 Base-Backbone interact. energy: 1.384 local terms energy: -248.189457 where: bonds (distance) C4'-P energy: -60.343 bonds (distance) P-C4' energy: -52.099 flat angles C4'-P-C4' energy: -65.784 flat angles P-C4'-P energy: -43.926 tors. eta vs tors. theta energy: -26.037 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: 6, replica: 4 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -518.813987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.813987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.813987 (E_RNA) where: Base-Base interactions energy: -283.729 where: short stacking energy: -158.704 Base-Backbone interact. energy: -0.986 local terms energy: -234.099090 where: bonds (distance) C4'-P energy: -59.658 bonds (distance) P-C4' energy: -58.466 flat angles C4'-P-C4' energy: -44.129 flat angles P-C4'-P energy: -33.064 tors. eta vs tors. theta energy: -38.782 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: 7, replica: 6 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -408.003670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.003670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.003670 (E_RNA) where: Base-Base interactions energy: -204.093 where: short stacking energy: -133.503 Base-Backbone interact. energy: -0.420 local terms energy: -203.490769 where: bonds (distance) C4'-P energy: -56.745 bonds (distance) P-C4' energy: -58.149 flat angles C4'-P-C4' energy: -44.447 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -23.149 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: 8 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -318.537904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.537904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.537904 (E_RNA) where: Base-Base interactions energy: -103.138 where: short stacking energy: -81.033 Base-Backbone interact. energy: 1.525 local terms energy: -216.925348 where: bonds (distance) C4'-P energy: -65.989 bonds (distance) P-C4' energy: -54.483 flat angles C4'-P-C4' energy: -54.604 flat angles P-C4'-P energy: -29.833 tors. eta vs tors. theta energy: -12.016 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: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -282.149624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.149624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.149624 (E_RNA) where: Base-Base interactions energy: -102.679 where: short stacking energy: -97.489 Base-Backbone interact. energy: -0.391 local terms energy: -179.079544 where: bonds (distance) C4'-P energy: -58.041 bonds (distance) P-C4' energy: -55.258 flat angles C4'-P-C4' energy: -44.086 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: 1.929 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: 10, replica: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -245.983834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.983834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.983834 (E_RNA) where: Base-Base interactions energy: -95.172 where: short stacking energy: -71.243 Base-Backbone interact. energy: -0.831 local terms energy: -149.981092 where: bonds (distance) C4'-P energy: -42.193 bonds (distance) P-C4' energy: -49.051 flat angles C4'-P-C4' energy: -40.182 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: 2.301 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: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -763.806980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.806980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.806980 (E_RNA) where: Base-Base interactions energy: -474.229 where: short stacking energy: -236.853 Base-Backbone interact. energy: -0.333 local terms energy: -289.244397 where: bonds (distance) C4'-P energy: -60.797 bonds (distance) P-C4' energy: -66.125 flat angles C4'-P-C4' energy: -68.724 flat angles P-C4'-P energy: -41.772 tors. eta vs tors. theta energy: -51.827 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: 2, replica: 1 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -731.680278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.680278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.680278 (E_RNA) where: Base-Base interactions energy: -444.002 where: short stacking energy: -214.651 Base-Backbone interact. energy: -0.136 local terms energy: -287.542494 where: bonds (distance) C4'-P energy: -56.359 bonds (distance) P-C4' energy: -61.641 flat angles C4'-P-C4' energy: -58.893 flat angles P-C4'-P energy: -48.483 tors. eta vs tors. theta energy: -62.168 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: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -700.607766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.607766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.607766 (E_RNA) where: Base-Base interactions energy: -443.469 where: short stacking energy: -230.253 Base-Backbone interact. energy: -1.259 local terms energy: -255.879604 where: bonds (distance) C4'-P energy: -53.440 bonds (distance) P-C4' energy: -46.605 flat angles C4'-P-C4' energy: -61.949 flat angles P-C4'-P energy: -37.958 tors. eta vs tors. theta energy: -55.927 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: 4, replica: 9 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -641.627121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.627121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.627121 (E_RNA) where: Base-Base interactions energy: -395.574 where: short stacking energy: -188.068 Base-Backbone interact. energy: 0.248 local terms energy: -246.300459 where: bonds (distance) C4'-P energy: -47.057 bonds (distance) P-C4' energy: -61.431 flat angles C4'-P-C4' energy: -56.970 flat angles P-C4'-P energy: -42.813 tors. eta vs tors. theta energy: -38.029 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: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -531.906124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.906124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.906124 (E_RNA) where: Base-Base interactions energy: -287.226 where: short stacking energy: -153.290 Base-Backbone interact. energy: -0.853 local terms energy: -243.827130 where: bonds (distance) C4'-P energy: -58.303 bonds (distance) P-C4' energy: -60.777 flat angles C4'-P-C4' energy: -54.562 flat angles P-C4'-P energy: -33.624 tors. eta vs tors. theta energy: -36.561 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: 6, replica: 6 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -467.755630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.755630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.755630 (E_RNA) where: Base-Base interactions energy: -235.568 where: short stacking energy: -148.390 Base-Backbone interact. energy: -1.389 local terms energy: -230.798511 where: bonds (distance) C4'-P energy: -56.008 bonds (distance) P-C4' energy: -60.739 flat angles C4'-P-C4' energy: -55.251 flat angles P-C4'-P energy: -33.858 tors. eta vs tors. theta energy: -24.943 Dist. restrs. and SS energy: 0.000 (S_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: 9 Temperature: 1.200000 Total energy: -439.814814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.814814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.814814 (E_RNA) where: Base-Base interactions energy: -238.396 where: short stacking energy: -112.957 Base-Backbone interact. energy: -1.290 local terms energy: -200.127984 where: bonds (distance) C4'-P energy: -45.844 bonds (distance) P-C4' energy: -59.589 flat angles C4'-P-C4' energy: -52.760 flat angles P-C4'-P energy: -36.485 tors. eta vs tors. theta energy: -5.450 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: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -311.047721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.047721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.047721 (E_RNA) where: Base-Base interactions energy: -132.011 where: short stacking energy: -100.040 Base-Backbone interact. energy: -0.249 local terms energy: -178.788582 where: bonds (distance) C4'-P energy: -40.941 bonds (distance) P-C4' energy: -56.116 flat angles C4'-P-C4' energy: -55.828 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -5.754 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: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -278.037395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.037395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.037395 (E_RNA) where: Base-Base interactions energy: -127.913 where: short stacking energy: -91.153 Base-Backbone interact. energy: 1.058 local terms energy: -151.182588 where: bonds (distance) C4'-P energy: -45.804 bonds (distance) P-C4' energy: -44.408 flat angles C4'-P-C4' energy: -46.794 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: 11.419 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: 10, replica: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -253.224224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.224224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.224224 (E_RNA) where: Base-Base interactions energy: -86.053 where: short stacking energy: -66.675 Base-Backbone interact. energy: -0.941 local terms energy: -166.230977 where: bonds (distance) C4'-P energy: -48.192 bonds (distance) P-C4' energy: -57.133 flat angles C4'-P-C4' energy: -44.308 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: 9.634 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: 1, replica: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -766.482831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.482831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.482831 (E_RNA) where: Base-Base interactions energy: -468.810 where: short stacking energy: -247.682 Base-Backbone interact. energy: -4.061 local terms energy: -293.612338 where: bonds (distance) C4'-P energy: -57.438 bonds (distance) P-C4' energy: -60.369 flat angles C4'-P-C4' energy: -65.775 flat angles P-C4'-P energy: -56.543 tors. eta vs tors. theta energy: -53.487 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: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -752.166033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.166033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.166033 (E_RNA) where: Base-Base interactions energy: -471.496 where: short stacking energy: -218.147 Base-Backbone interact. energy: -1.729 local terms energy: -278.941162 where: bonds (distance) C4'-P energy: -60.436 bonds (distance) P-C4' energy: -57.979 flat angles C4'-P-C4' energy: -57.974 flat angles P-C4'-P energy: -47.626 tors. eta vs tors. theta energy: -54.926 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: 3 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -690.669288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.669288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.669288 (E_RNA) where: Base-Base interactions energy: -418.614 where: short stacking energy: -204.361 Base-Backbone interact. energy: -1.056 local terms energy: -270.999746 where: bonds (distance) C4'-P energy: -63.834 bonds (distance) P-C4' energy: -66.148 flat angles C4'-P-C4' energy: -54.803 flat angles P-C4'-P energy: -36.247 tors. eta vs tors. theta energy: -49.968 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: 4, replica: 9 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -635.514386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.514386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.514386 (E_RNA) where: Base-Base interactions energy: -387.029 where: short stacking energy: -193.732 Base-Backbone interact. energy: 0.307 local terms energy: -248.792684 where: bonds (distance) C4'-P energy: -60.134 bonds (distance) P-C4' energy: -47.905 flat angles C4'-P-C4' energy: -57.437 flat angles P-C4'-P energy: -45.151 tors. eta vs tors. theta energy: -38.166 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: 2 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -516.684830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.684830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.684830 (E_RNA) where: Base-Base interactions energy: -274.409 where: short stacking energy: -159.531 Base-Backbone interact. energy: 1.631 local terms energy: -243.906841 where: bonds (distance) C4'-P energy: -52.990 bonds (distance) P-C4' energy: -61.265 flat angles C4'-P-C4' energy: -60.966 flat angles P-C4'-P energy: -38.797 tors. eta vs tors. theta energy: -29.889 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: 6, replica: 6 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -523.905848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.905848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.905848 (E_RNA) where: Base-Base interactions energy: -306.755 where: short stacking energy: -167.347 Base-Backbone interact. energy: -1.709 local terms energy: -215.442335 where: bonds (distance) C4'-P energy: -59.026 bonds (distance) P-C4' energy: -56.525 flat angles C4'-P-C4' energy: -57.446 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: -26.311 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: 7, replica: 4 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -452.385575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.385575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.385575 (E_RNA) where: Base-Base interactions energy: -244.435 where: short stacking energy: -135.872 Base-Backbone interact. energy: -0.934 local terms energy: -207.016630 where: bonds (distance) C4'-P energy: -54.666 bonds (distance) P-C4' energy: -63.506 flat angles C4'-P-C4' energy: -45.051 flat angles P-C4'-P energy: -28.958 tors. eta vs tors. theta energy: -14.835 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: 8 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -335.380421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.380421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.380421 (E_RNA) where: Base-Base interactions energy: -154.738 where: short stacking energy: -98.720 Base-Backbone interact. energy: -1.141 local terms energy: -179.501016 where: bonds (distance) C4'-P energy: -50.488 bonds (distance) P-C4' energy: -54.372 flat angles C4'-P-C4' energy: -40.051 flat angles P-C4'-P energy: -30.015 tors. eta vs tors. theta energy: -4.575 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: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -277.866491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.866491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.866491 (E_RNA) where: Base-Base interactions energy: -99.799 where: short stacking energy: -87.854 Base-Backbone interact. energy: 0.901 local terms energy: -178.968472 where: bonds (distance) C4'-P energy: -47.841 bonds (distance) P-C4' energy: -57.353 flat angles C4'-P-C4' energy: -40.094 flat angles P-C4'-P energy: -29.459 tors. eta vs tors. theta energy: -4.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -286.614738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.614738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.614738 (E_RNA) where: Base-Base interactions energy: -110.991 where: short stacking energy: -81.670 Base-Backbone interact. energy: 1.217 local terms energy: -176.840525 where: bonds (distance) C4'-P energy: -54.440 bonds (distance) P-C4' energy: -57.437 flat angles C4'-P-C4' energy: -47.447 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: 2.462 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: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -754.852992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.852992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.852992 (E_RNA) where: Base-Base interactions energy: -437.555 where: short stacking energy: -239.992 Base-Backbone interact. energy: -1.719 local terms energy: -315.579022 where: bonds (distance) C4'-P energy: -62.195 bonds (distance) P-C4' energy: -73.204 flat angles C4'-P-C4' energy: -64.518 flat angles P-C4'-P energy: -45.574 tors. eta vs tors. theta energy: -70.088 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: 2, replica: 1 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -788.160293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.160293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.160293 (E_RNA) where: Base-Base interactions energy: -503.798 where: short stacking energy: -233.323 Base-Backbone interact. energy: -0.543 local terms energy: -283.820165 where: bonds (distance) C4'-P energy: -48.907 bonds (distance) P-C4' energy: -62.300 flat angles C4'-P-C4' energy: -65.615 flat angles P-C4'-P energy: -36.356 tors. eta vs tors. theta energy: -70.642 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: 3, replica: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -708.287503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.287503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.287503 (E_RNA) where: Base-Base interactions energy: -446.190 where: short stacking energy: -219.418 Base-Backbone interact. energy: 0.938 local terms energy: -263.035395 where: bonds (distance) C4'-P energy: -59.280 bonds (distance) P-C4' energy: -70.239 flat angles C4'-P-C4' energy: -53.057 flat angles P-C4'-P energy: -40.598 tors. eta vs tors. theta energy: -39.862 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: 4, replica: 9 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -678.501478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.501478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.501478 (E_RNA) where: Base-Base interactions energy: -439.626 where: short stacking energy: -226.160 Base-Backbone interact. energy: -2.082 local terms energy: -236.792955 where: bonds (distance) C4'-P energy: -49.292 bonds (distance) P-C4' energy: -54.785 flat angles C4'-P-C4' energy: -56.808 flat angles P-C4'-P energy: -32.366 tors. eta vs tors. theta energy: -43.543 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: 5, replica: 2 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -591.152597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.152597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.152597 (E_RNA) where: Base-Base interactions energy: -348.868 where: short stacking energy: -178.206 Base-Backbone interact. energy: -0.696 local terms energy: -241.588336 where: bonds (distance) C4'-P energy: -54.667 bonds (distance) P-C4' energy: -56.848 flat angles C4'-P-C4' energy: -58.520 flat angles P-C4'-P energy: -30.377 tors. eta vs tors. theta energy: -41.177 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: 6, replica: 6 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -523.547436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.547436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.547436 (E_RNA) where: Base-Base interactions energy: -321.166 where: short stacking energy: -150.326 Base-Backbone interact. energy: -2.254 local terms energy: -200.127205 where: bonds (distance) C4'-P energy: -57.829 bonds (distance) P-C4' energy: -50.609 flat angles C4'-P-C4' energy: -47.044 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -20.005 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: 7, replica: 4 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -450.309412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.309412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.309412 (E_RNA) where: Base-Base interactions energy: -245.927 where: short stacking energy: -134.507 Base-Backbone interact. energy: -1.444 local terms energy: -202.938286 where: bonds (distance) C4'-P energy: -45.337 bonds (distance) P-C4' energy: -63.351 flat angles C4'-P-C4' energy: -48.450 flat angles P-C4'-P energy: -31.870 tors. eta vs tors. theta energy: -13.930 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: 8, replica: 7 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -328.379706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.379706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.379706 (E_RNA) where: Base-Base interactions energy: -136.302 where: short stacking energy: -104.950 Base-Backbone interact. energy: 0.356 local terms energy: -192.434010 where: bonds (distance) C4'-P energy: -49.281 bonds (distance) P-C4' energy: -54.566 flat angles C4'-P-C4' energy: -52.326 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -10.600 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: 8 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -283.299934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.299934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.299934 (E_RNA) where: Base-Base interactions energy: -111.866 where: short stacking energy: -96.325 Base-Backbone interact. energy: 0.815 local terms energy: -172.249026 where: bonds (distance) C4'-P energy: -46.936 bonds (distance) P-C4' energy: -59.908 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -11.298 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: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -252.302682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.302682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.302682 (E_RNA) where: Base-Base interactions energy: -85.983 where: short stacking energy: -61.965 Base-Backbone interact. energy: -1.211 local terms energy: -165.108800 where: bonds (distance) C4'-P energy: -54.697 bonds (distance) P-C4' energy: -49.936 flat angles C4'-P-C4' energy: -46.636 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: 10.747 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: 1 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -813.811310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.811310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.811310 (E_RNA) where: Base-Base interactions energy: -522.639 where: short stacking energy: -221.391 Base-Backbone interact. energy: 0.492 local terms energy: -291.664354 where: bonds (distance) C4'-P energy: -61.644 bonds (distance) P-C4' energy: -67.827 flat angles C4'-P-C4' energy: -55.688 flat angles P-C4'-P energy: -43.896 tors. eta vs tors. theta energy: -62.610 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: 2, replica: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -704.532559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.532559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.532559 (E_RNA) where: Base-Base interactions energy: -441.620 where: short stacking energy: -218.183 Base-Backbone interact. energy: -0.437 local terms energy: -262.475763 where: bonds (distance) C4'-P energy: -58.699 bonds (distance) P-C4' energy: -60.133 flat angles C4'-P-C4' energy: -56.974 flat angles P-C4'-P energy: -41.259 tors. eta vs tors. theta energy: -45.411 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: 3, replica: 9 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -720.122863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.122863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.122863 (E_RNA) where: Base-Base interactions energy: -459.595 where: short stacking energy: -227.423 Base-Backbone interact. energy: -0.243 local terms energy: -260.284222 where: bonds (distance) C4'-P energy: -49.318 bonds (distance) P-C4' energy: -61.386 flat angles C4'-P-C4' energy: -57.623 flat angles P-C4'-P energy: -42.335 tors. eta vs tors. theta energy: -49.622 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: 4, replica: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -644.907955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.907955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.907955 (E_RNA) where: Base-Base interactions energy: -419.572 where: short stacking energy: -205.826 Base-Backbone interact. energy: -0.957 local terms energy: -224.378746 where: bonds (distance) C4'-P energy: -56.059 bonds (distance) P-C4' energy: -43.097 flat angles C4'-P-C4' energy: -46.798 flat angles P-C4'-P energy: -36.737 tors. eta vs tors. theta energy: -41.687 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: 5, replica: 2 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -575.201762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.201762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.201762 (E_RNA) where: Base-Base interactions energy: -348.035 where: short stacking energy: -179.629 Base-Backbone interact. energy: 2.145 local terms energy: -229.312291 where: bonds (distance) C4'-P energy: -55.453 bonds (distance) P-C4' energy: -43.165 flat angles C4'-P-C4' energy: -59.490 flat angles P-C4'-P energy: -32.393 tors. eta vs tors. theta energy: -38.811 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: 6, replica: 6 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -564.877784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.877784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.877784 (E_RNA) where: Base-Base interactions energy: -320.714 where: short stacking energy: -168.666 Base-Backbone interact. energy: -2.191 local terms energy: -241.972264 where: bonds (distance) C4'-P energy: -54.760 bonds (distance) P-C4' energy: -59.356 flat angles C4'-P-C4' energy: -56.573 flat angles P-C4'-P energy: -39.454 tors. eta vs tors. theta energy: -31.830 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: 7, replica: 4 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -444.290750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.290750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.290750 (E_RNA) where: Base-Base interactions energy: -248.261 where: short stacking energy: -149.067 Base-Backbone interact. energy: 0.164 local terms energy: -196.193827 where: bonds (distance) C4'-P energy: -46.446 bonds (distance) P-C4' energy: -49.783 flat angles C4'-P-C4' energy: -50.737 flat angles P-C4'-P energy: -29.113 tors. eta vs tors. theta energy: -20.115 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: 7 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -297.073362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.073362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.073362 (E_RNA) where: Base-Base interactions energy: -109.143 where: short stacking energy: -96.826 Base-Backbone interact. energy: -1.421 local terms energy: -186.509273 where: bonds (distance) C4'-P energy: -54.420 bonds (distance) P-C4' energy: -55.036 flat angles C4'-P-C4' energy: -37.095 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -18.863 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: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -289.669424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.669424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.669424 (E_RNA) where: Base-Base interactions energy: -116.166 where: short stacking energy: -97.381 Base-Backbone interact. energy: 1.826 local terms energy: -175.329333 where: bonds (distance) C4'-P energy: -57.912 bonds (distance) P-C4' energy: -40.467 flat angles C4'-P-C4' energy: -49.724 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -5.018 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: 10, replica: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -268.767838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.767838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.767838 (E_RNA) where: Base-Base interactions energy: -104.592 where: short stacking energy: -90.027 Base-Backbone interact. energy: -0.266 local terms energy: -163.908960 where: bonds (distance) C4'-P energy: -45.427 bonds (distance) P-C4' energy: -53.210 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -31.282 tors. eta vs tors. theta energy: -0.330 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: 1, replica: 1 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -838.451765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.451765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.451765 (E_RNA) where: Base-Base interactions energy: -541.885 where: short stacking energy: -250.003 Base-Backbone interact. energy: -1.082 local terms energy: -295.485074 where: bonds (distance) C4'-P energy: -60.641 bonds (distance) P-C4' energy: -64.417 flat angles C4'-P-C4' energy: -62.186 flat angles P-C4'-P energy: -43.027 tors. eta vs tors. theta energy: -65.214 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: 2, replica: 5 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -751.035646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.035646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.035646 (E_RNA) where: Base-Base interactions energy: -475.139 where: short stacking energy: -251.388 Base-Backbone interact. energy: -0.552 local terms energy: -275.344703 where: bonds (distance) C4'-P energy: -57.755 bonds (distance) P-C4' energy: -51.296 flat angles C4'-P-C4' energy: -66.501 flat angles P-C4'-P energy: -35.749 tors. eta vs tors. theta energy: -64.043 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: 3, replica: 9 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -719.948661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.948661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.948661 (E_RNA) where: Base-Base interactions energy: -444.334 where: short stacking energy: -213.226 Base-Backbone interact. energy: -1.518 local terms energy: -274.096922 where: bonds (distance) C4'-P energy: -56.768 bonds (distance) P-C4' energy: -65.863 flat angles C4'-P-C4' energy: -62.638 flat angles P-C4'-P energy: -41.071 tors. eta vs tors. theta energy: -47.757 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: 2 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -558.604516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.604516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.604516 (E_RNA) where: Base-Base interactions energy: -317.581 where: short stacking energy: -166.187 Base-Backbone interact. energy: -0.453 local terms energy: -240.570577 where: bonds (distance) C4'-P energy: -53.464 bonds (distance) P-C4' energy: -65.858 flat angles C4'-P-C4' energy: -65.024 flat angles P-C4'-P energy: -36.986 tors. eta vs tors. theta energy: -19.238 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: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -606.087365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.087365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.087365 (E_RNA) where: Base-Base interactions energy: -364.340 where: short stacking energy: -160.327 Base-Backbone interact. energy: -2.103 local terms energy: -239.644545 where: bonds (distance) C4'-P energy: -53.110 bonds (distance) P-C4' energy: -58.145 flat angles C4'-P-C4' energy: -66.090 flat angles P-C4'-P energy: -36.674 tors. eta vs tors. theta energy: -25.624 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: 6, replica: 6 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -605.796355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.796355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.796355 (E_RNA) where: Base-Base interactions energy: -361.873 where: short stacking energy: -179.066 Base-Backbone interact. energy: -0.620 local terms energy: -243.303078 where: bonds (distance) C4'-P energy: -53.414 bonds (distance) P-C4' energy: -60.124 flat angles C4'-P-C4' energy: -59.401 flat angles P-C4'-P energy: -36.026 tors. eta vs tors. theta energy: -34.338 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: 7, replica: 4 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -476.449055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.449055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.449055 (E_RNA) where: Base-Base interactions energy: -273.099 where: short stacking energy: -147.236 Base-Backbone interact. energy: -1.430 local terms energy: -201.919738 where: bonds (distance) C4'-P energy: -57.256 bonds (distance) P-C4' energy: -49.210 flat angles C4'-P-C4' energy: -46.961 flat angles P-C4'-P energy: -31.815 tors. eta vs tors. theta energy: -16.677 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: 8, replica: 7 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -322.156632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.156632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.156632 (E_RNA) where: Base-Base interactions energy: -155.287 where: short stacking energy: -87.075 Base-Backbone interact. energy: -0.728 local terms energy: -166.141278 where: bonds (distance) C4'-P energy: -58.512 bonds (distance) P-C4' energy: -51.922 flat angles C4'-P-C4' energy: -46.771 flat angles P-C4'-P energy: -12.141 tors. eta vs tors. theta energy: 3.204 Dist. restrs. and SS energy: 0.000 (S_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: 13 Temperature: 1.300000 Total energy: -279.701139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.701139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.701139 (E_RNA) where: Base-Base interactions energy: -118.134 where: short stacking energy: -81.740 Base-Backbone interact. energy: 5.978 local terms energy: -167.545122 where: bonds (distance) C4'-P energy: -48.719 bonds (distance) P-C4' energy: -49.392 flat angles C4'-P-C4' energy: -48.324 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -1.827 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: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -250.813513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.813513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.813513 (E_RNA) where: Base-Base interactions energy: -65.745 where: short stacking energy: -57.200 Base-Backbone interact. energy: -1.428 local terms energy: -183.639694 where: bonds (distance) C4'-P energy: -49.644 bonds (distance) P-C4' energy: -60.775 flat angles C4'-P-C4' energy: -50.190 flat angles P-C4'-P energy: -31.361 tors. eta vs tors. theta energy: 8.331 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: 1, replica: 1 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -863.774368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.774368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.774368 (E_RNA) where: Base-Base interactions energy: -569.692 where: short stacking energy: -275.854 Base-Backbone interact. energy: -3.649 local terms energy: -290.433161 where: bonds (distance) C4'-P energy: -62.383 bonds (distance) P-C4' energy: -58.403 flat angles C4'-P-C4' energy: -54.871 flat angles P-C4'-P energy: -43.595 tors. eta vs tors. theta energy: -71.180 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: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -756.912007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.912007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.912007 (E_RNA) where: Base-Base interactions energy: -471.877 where: short stacking energy: -219.770 Base-Backbone interact. energy: -1.712 local terms energy: -283.323877 where: bonds (distance) C4'-P energy: -57.693 bonds (distance) P-C4' energy: -66.533 flat angles C4'-P-C4' energy: -66.391 flat angles P-C4'-P energy: -45.091 tors. eta vs tors. theta energy: -47.616 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: 3, replica: 9 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -725.054452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.054452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.054452 (E_RNA) where: Base-Base interactions energy: -452.532 where: short stacking energy: -216.450 Base-Backbone interact. energy: -1.730 local terms energy: -270.792390 where: bonds (distance) C4'-P energy: -56.145 bonds (distance) P-C4' energy: -62.479 flat angles C4'-P-C4' energy: -61.258 flat angles P-C4'-P energy: -43.046 tors. eta vs tors. theta energy: -47.864 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: 4, replica: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -560.584404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.584404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.584404 (E_RNA) where: Base-Base interactions energy: -310.089 where: short stacking energy: -176.531 Base-Backbone interact. energy: -2.044 local terms energy: -248.451190 where: bonds (distance) C4'-P energy: -55.790 bonds (distance) P-C4' energy: -61.671 flat angles C4'-P-C4' energy: -52.679 flat angles P-C4'-P energy: -41.511 tors. eta vs tors. theta energy: -36.799 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: 6 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -675.891402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.891402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.891402 (E_RNA) where: Base-Base interactions energy: -427.677 where: short stacking energy: -201.051 Base-Backbone interact. energy: 2.870 local terms energy: -251.084594 where: bonds (distance) C4'-P energy: -54.148 bonds (distance) P-C4' energy: -60.182 flat angles C4'-P-C4' energy: -60.015 flat angles P-C4'-P energy: -31.926 tors. eta vs tors. theta energy: -44.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -568.652843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.652843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.652843 (E_RNA) where: Base-Base interactions energy: -332.315 where: short stacking energy: -183.534 Base-Backbone interact. energy: -2.633 local terms energy: -233.704367 where: bonds (distance) C4'-P energy: -45.870 bonds (distance) P-C4' energy: -60.817 flat angles C4'-P-C4' energy: -60.950 flat angles P-C4'-P energy: -34.463 tors. eta vs tors. theta energy: -31.604 Dist. restrs. and SS energy: 0.000 (S_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: 14 Temperature: 1.200000 Total energy: -360.269644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.269644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.269644 (E_RNA) where: Base-Base interactions energy: -177.215 where: short stacking energy: -98.540 Base-Backbone interact. energy: -0.967 local terms energy: -182.087952 where: bonds (distance) C4'-P energy: -47.471 bonds (distance) P-C4' energy: -63.113 flat angles C4'-P-C4' energy: -38.551 flat angles P-C4'-P energy: -32.962 tors. eta vs tors. theta energy: 0.010 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: 8, replica: 4 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -416.814269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.814269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.814269 (E_RNA) where: Base-Base interactions energy: -221.010 where: short stacking energy: -118.321 Base-Backbone interact. energy: -0.486 local terms energy: -195.318601 where: bonds (distance) C4'-P energy: -50.222 bonds (distance) P-C4' energy: -54.487 flat angles C4'-P-C4' energy: -53.918 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -14.035 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: 9, replica: 10 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -294.198505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.198505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.198505 (E_RNA) where: Base-Base interactions energy: -114.637 where: short stacking energy: -90.191 Base-Backbone interact. energy: 0.604 local terms energy: -180.166041 where: bonds (distance) C4'-P energy: -52.303 bonds (distance) P-C4' energy: -52.217 flat angles C4'-P-C4' energy: -50.779 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -0.792 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: 10, replica: 8 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -261.689402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.689402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.689402 (E_RNA) where: Base-Base interactions energy: -94.976 where: short stacking energy: -64.919 Base-Backbone interact. energy: 0.710 local terms energy: -167.423517 where: bonds (distance) C4'-P energy: -52.372 bonds (distance) P-C4' energy: -54.112 flat angles C4'-P-C4' energy: -44.587 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: 7.257 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: 1, replica: 1 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -838.317158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.317158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.317158 (E_RNA) where: Base-Base interactions energy: -548.550 where: short stacking energy: -250.864 Base-Backbone interact. energy: -0.089 local terms energy: -289.678732 where: bonds (distance) C4'-P energy: -56.944 bonds (distance) P-C4' energy: -66.695 flat angles C4'-P-C4' energy: -53.914 flat angles P-C4'-P energy: -43.601 tors. eta vs tors. theta energy: -68.526 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: 2, replica: 9 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -764.631405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.631405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.631405 (E_RNA) where: Base-Base interactions energy: -498.790 where: short stacking energy: -211.379 Base-Backbone interact. energy: -1.377 local terms energy: -264.464210 where: bonds (distance) C4'-P energy: -59.612 bonds (distance) P-C4' energy: -62.442 flat angles C4'-P-C4' energy: -64.474 flat angles P-C4'-P energy: -37.901 tors. eta vs tors. theta energy: -40.035 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: 15 Temperature: 1.000000 Total energy: -718.660085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.660085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.660085 (E_RNA) where: Base-Base interactions energy: -434.254 where: short stacking energy: -213.521 Base-Backbone interact. energy: -0.849 local terms energy: -283.557095 where: bonds (distance) C4'-P energy: -56.085 bonds (distance) P-C4' energy: -57.247 flat angles C4'-P-C4' energy: -68.224 flat angles P-C4'-P energy: -51.247 tors. eta vs tors. theta energy: -50.753 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: 4, replica: 6 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -707.359434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.359434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.359434 (E_RNA) where: Base-Base interactions energy: -440.050 where: short stacking energy: -221.459 Base-Backbone interact. energy: -2.067 local terms energy: -265.242242 where: bonds (distance) C4'-P energy: -56.370 bonds (distance) P-C4' energy: -52.052 flat angles C4'-P-C4' energy: -59.644 flat angles P-C4'-P energy: -41.311 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: 5, replica: 2 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -513.442147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.442147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.442147 (E_RNA) where: Base-Base interactions energy: -276.216 where: short stacking energy: -145.264 Base-Backbone interact. energy: -1.233 local terms energy: -235.992569 where: bonds (distance) C4'-P energy: -54.028 bonds (distance) P-C4' energy: -58.989 flat angles C4'-P-C4' energy: -57.195 flat angles P-C4'-P energy: -46.383 tors. eta vs tors. theta energy: -19.397 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: 6, replica: 3 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -573.146445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.146445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.146445 (E_RNA) where: Base-Base interactions energy: -340.359 where: short stacking energy: -181.180 Base-Backbone interact. energy: -0.631 local terms energy: -232.156992 where: bonds (distance) C4'-P energy: -50.458 bonds (distance) P-C4' energy: -57.443 flat angles C4'-P-C4' energy: -56.602 flat angles P-C4'-P energy: -35.024 tors. eta vs tors. theta energy: -32.630 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: 7, replica: 7 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -359.839859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.839859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.839859 (E_RNA) where: Base-Base interactions energy: -180.020 where: short stacking energy: -110.988 Base-Backbone interact. energy: -1.779 local terms energy: -178.040613 where: bonds (distance) C4'-P energy: -48.459 bonds (distance) P-C4' energy: -56.422 flat angles C4'-P-C4' energy: -55.327 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: 4.486 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: 8, replica: 4 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -434.409454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.409454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.409454 (E_RNA) where: Base-Base interactions energy: -231.374 where: short stacking energy: -137.646 Base-Backbone interact. energy: -0.848 local terms energy: -202.187990 where: bonds (distance) C4'-P energy: -51.536 bonds (distance) P-C4' energy: -48.663 flat angles C4'-P-C4' energy: -52.540 flat angles P-C4'-P energy: -31.668 tors. eta vs tors. theta energy: -17.781 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: 9, replica: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -276.180535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.180535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.180535 (E_RNA) where: Base-Base interactions energy: -89.071 where: short stacking energy: -78.455 Base-Backbone interact. energy: -1.656 local terms energy: -185.453379 where: bonds (distance) C4'-P energy: -53.247 bonds (distance) P-C4' energy: -59.019 flat angles C4'-P-C4' energy: -54.705 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: 5.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -252.612660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.612660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.612660 (E_RNA) where: Base-Base interactions energy: -104.934 where: short stacking energy: -75.489 Base-Backbone interact. energy: 0.948 local terms energy: -148.626502 where: bonds (distance) C4'-P energy: -39.125 bonds (distance) P-C4' energy: -53.877 flat angles C4'-P-C4' energy: -38.798 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: 7.038 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: 1, replica: 1 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -892.679882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.679882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.679882 (E_RNA) where: Base-Base interactions energy: -588.933 where: short stacking energy: -258.505 Base-Backbone interact. energy: -1.774 local terms energy: -301.972690 where: bonds (distance) C4'-P energy: -66.376 bonds (distance) P-C4' energy: -61.043 flat angles C4'-P-C4' energy: -61.352 flat angles P-C4'-P energy: -45.157 tors. eta vs tors. theta energy: -68.045 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: 2, replica: 9 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -802.473554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.473554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.473554 (E_RNA) where: Base-Base interactions energy: -527.248 where: short stacking energy: -247.404 Base-Backbone interact. energy: -0.516 local terms energy: -274.709674 where: bonds (distance) C4'-P energy: -55.479 bonds (distance) P-C4' energy: -63.661 flat angles C4'-P-C4' energy: -66.291 flat angles P-C4'-P energy: -39.267 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -708.113983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.113983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.113983 (E_RNA) where: Base-Base interactions energy: -436.863 where: short stacking energy: -228.126 Base-Backbone interact. energy: 1.076 local terms energy: -272.327350 where: bonds (distance) C4'-P energy: -64.627 bonds (distance) P-C4' energy: -59.004 flat angles C4'-P-C4' energy: -58.639 flat angles P-C4'-P energy: -31.781 tors. eta vs tors. theta energy: -58.277 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: 4, replica: 6 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -720.077465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.077465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.077465 (E_RNA) where: Base-Base interactions energy: -442.652 where: short stacking energy: -240.574 Base-Backbone interact. energy: 0.479 local terms energy: -277.904703 where: bonds (distance) C4'-P energy: -54.810 bonds (distance) P-C4' energy: -58.587 flat angles C4'-P-C4' energy: -59.861 flat angles P-C4'-P energy: -38.436 tors. eta vs tors. theta energy: -66.211 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: 5, replica: 3 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -600.308424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.308424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.308424 (E_RNA) where: Base-Base interactions energy: -360.657 where: short stacking energy: -188.161 Base-Backbone interact. energy: -0.660 local terms energy: -238.992093 where: bonds (distance) C4'-P energy: -48.188 bonds (distance) P-C4' energy: -57.046 flat angles C4'-P-C4' energy: -57.234 flat angles P-C4'-P energy: -45.009 tors. eta vs tors. theta energy: -31.516 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: 6, replica: 2 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -566.841693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.841693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.841693 (E_RNA) where: Base-Base interactions energy: -352.483 where: short stacking energy: -162.483 Base-Backbone interact. energy: -1.878 local terms energy: -212.480231 where: bonds (distance) C4'-P energy: -50.926 bonds (distance) P-C4' energy: -60.389 flat angles C4'-P-C4' energy: -46.195 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -30.201 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: 4 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -460.548810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.548810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.548810 (E_RNA) where: Base-Base interactions energy: -250.599 where: short stacking energy: -120.045 Base-Backbone interact. energy: 1.353 local terms energy: -211.302892 where: bonds (distance) C4'-P energy: -47.534 bonds (distance) P-C4' energy: -64.192 flat angles C4'-P-C4' energy: -50.175 flat angles P-C4'-P energy: -31.102 tors. eta vs tors. theta energy: -18.300 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: 7 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -316.136351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.136351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.136351 (E_RNA) where: Base-Base interactions energy: -129.043 where: short stacking energy: -94.974 Base-Backbone interact. energy: 0.404 local terms energy: -187.497499 where: bonds (distance) C4'-P energy: -44.594 bonds (distance) P-C4' energy: -49.228 flat angles C4'-P-C4' energy: -44.264 flat angles P-C4'-P energy: -41.316 tors. eta vs tors. theta energy: -8.097 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: 9, replica: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -300.044179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.044179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.044179 (E_RNA) where: Base-Base interactions energy: -130.681 where: short stacking energy: -109.810 Base-Backbone interact. energy: 0.110 local terms energy: -169.473754 where: bonds (distance) C4'-P energy: -53.313 bonds (distance) P-C4' energy: -49.529 flat angles C4'-P-C4' energy: -44.712 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: 1.787 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: 10, replica: 8 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -259.489166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.489166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.489166 (E_RNA) where: Base-Base interactions energy: -100.599 where: short stacking energy: -88.861 Base-Backbone interact. energy: 1.272 local terms energy: -160.162131 where: bonds (distance) C4'-P energy: -53.837 bonds (distance) P-C4' energy: -57.669 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -1.093 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: 1, replica: 1 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -877.386201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.386201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.386201 (E_RNA) where: Base-Base interactions energy: -570.435 where: short stacking energy: -246.855 Base-Backbone interact. energy: -1.385 local terms energy: -305.566192 where: bonds (distance) C4'-P energy: -65.264 bonds (distance) P-C4' energy: -57.826 flat angles C4'-P-C4' energy: -65.679 flat angles P-C4'-P energy: -48.463 tors. eta vs tors. theta energy: -68.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -788.573560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.573560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.573560 (E_RNA) where: Base-Base interactions energy: -493.740 where: short stacking energy: -247.590 Base-Backbone interact. energy: -2.263 local terms energy: -292.569958 where: bonds (distance) C4'-P energy: -62.212 bonds (distance) P-C4' energy: -62.220 flat angles C4'-P-C4' energy: -67.602 flat angles P-C4'-P energy: -44.653 tors. eta vs tors. theta energy: -55.884 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: 3, replica: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -720.270023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.270023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.270023 (E_RNA) where: Base-Base interactions energy: -444.474 where: short stacking energy: -244.422 Base-Backbone interact. energy: -1.513 local terms energy: -274.282459 where: bonds (distance) C4'-P energy: -55.737 bonds (distance) P-C4' energy: -56.249 flat angles C4'-P-C4' energy: -68.884 flat angles P-C4'-P energy: -33.013 tors. eta vs tors. theta energy: -60.399 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: 17 Temperature: 1.050000 Total energy: -663.347863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.347863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.347863 (E_RNA) where: Base-Base interactions energy: -412.461 where: short stacking energy: -197.030 Base-Backbone interact. energy: 0.399 local terms energy: -251.285301 where: bonds (distance) C4'-P energy: -52.921 bonds (distance) P-C4' energy: -61.546 flat angles C4'-P-C4' energy: -56.493 flat angles P-C4'-P energy: -37.634 tors. eta vs tors. theta energy: -42.691 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: 6 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -663.407316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.407316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.407316 (E_RNA) where: Base-Base interactions energy: -411.222 where: short stacking energy: -188.492 Base-Backbone interact. energy: -1.316 local terms energy: -250.869306 where: bonds (distance) C4'-P energy: -50.418 bonds (distance) P-C4' energy: -56.234 flat angles C4'-P-C4' energy: -68.641 flat angles P-C4'-P energy: -29.655 tors. eta vs tors. theta energy: -45.922 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: 6, replica: 2 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -597.617905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.617905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.617905 (E_RNA) where: Base-Base interactions energy: -375.261 where: short stacking energy: -178.384 Base-Backbone interact. energy: -0.040 local terms energy: -222.317456 where: bonds (distance) C4'-P energy: -45.441 bonds (distance) P-C4' energy: -68.203 flat angles C4'-P-C4' energy: -36.240 flat angles P-C4'-P energy: -39.100 tors. eta vs tors. theta energy: -33.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -452.172049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.172049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.172049 (E_RNA) where: Base-Base interactions energy: -255.965 where: short stacking energy: -132.063 Base-Backbone interact. energy: 1.260 local terms energy: -197.467318 where: bonds (distance) C4'-P energy: -54.662 bonds (distance) P-C4' energy: -48.950 flat angles C4'-P-C4' energy: -56.081 flat angles P-C4'-P energy: -30.700 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: 8, replica: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -293.931219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.931219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.931219 (E_RNA) where: Base-Base interactions energy: -101.222 where: short stacking energy: -93.072 Base-Backbone interact. energy: -0.560 local terms energy: -192.148834 where: bonds (distance) C4'-P energy: -53.862 bonds (distance) P-C4' energy: -47.777 flat angles C4'-P-C4' energy: -57.951 flat angles P-C4'-P energy: -33.766 tors. eta vs tors. theta energy: 1.207 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: 9, replica: 7 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -268.342750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.342750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.342750 (E_RNA) where: Base-Base interactions energy: -84.693 where: short stacking energy: -75.365 Base-Backbone interact. energy: -0.281 local terms energy: -183.368683 where: bonds (distance) C4'-P energy: -46.432 bonds (distance) P-C4' energy: -62.044 flat angles C4'-P-C4' energy: -55.709 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: 3.523 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: 8 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -261.325081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.325081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.325081 (E_RNA) where: Base-Base interactions energy: -112.693 where: short stacking energy: -70.383 Base-Backbone interact. energy: -1.114 local terms energy: -147.518624 where: bonds (distance) C4'-P energy: -42.857 bonds (distance) P-C4' energy: -48.796 flat angles C4'-P-C4' energy: -55.962 flat angles P-C4'-P energy: -7.434 tors. eta vs tors. theta energy: 7.531 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: 1, replica: 1 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -869.909821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.909821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.909821 (E_RNA) where: Base-Base interactions energy: -559.662 where: short stacking energy: -255.753 Base-Backbone interact. energy: -1.376 local terms energy: -308.872317 where: bonds (distance) C4'-P energy: -61.319 bonds (distance) P-C4' energy: -69.577 flat angles C4'-P-C4' energy: -66.165 flat angles P-C4'-P energy: -47.841 tors. eta vs tors. theta energy: -63.970 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: 9 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -784.292818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.292818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.292818 (E_RNA) where: Base-Base interactions energy: -488.833 where: short stacking energy: -240.582 Base-Backbone interact. energy: -0.092 local terms energy: -295.367950 where: bonds (distance) C4'-P energy: -62.391 bonds (distance) P-C4' energy: -67.995 flat angles C4'-P-C4' energy: -64.679 flat angles P-C4'-P energy: -38.776 tors. eta vs tors. theta energy: -61.527 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: 3, replica: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -730.054045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.054045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.054045 (E_RNA) where: Base-Base interactions energy: -458.014 where: short stacking energy: -242.561 Base-Backbone interact. energy: -1.316 local terms energy: -270.723969 where: bonds (distance) C4'-P energy: -43.542 bonds (distance) P-C4' energy: -57.208 flat angles C4'-P-C4' energy: -71.233 flat angles P-C4'-P energy: -35.013 tors. eta vs tors. theta energy: -63.728 Dist. restrs. and SS energy: 0.000 (S_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: 18 Temperature: 1.050000 Total energy: -640.884568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.884568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.884568 (E_RNA) where: Base-Base interactions energy: -385.521 where: short stacking energy: -212.255 Base-Backbone interact. energy: -1.101 local terms energy: -254.262812 where: bonds (distance) C4'-P energy: -54.224 bonds (distance) P-C4' energy: -64.005 flat angles C4'-P-C4' energy: -50.088 flat angles P-C4'-P energy: -35.595 tors. eta vs tors. theta energy: -50.352 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: 5, replica: 6 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -686.523937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.523937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.523937 (E_RNA) where: Base-Base interactions energy: -421.792 where: short stacking energy: -182.786 Base-Backbone interact. energy: -1.080 local terms energy: -263.651657 where: bonds (distance) C4'-P energy: -54.882 bonds (distance) P-C4' energy: -63.348 flat angles C4'-P-C4' energy: -59.188 flat angles P-C4'-P energy: -38.823 tors. eta vs tors. theta energy: -47.411 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: 6, replica: 2 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -587.296926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.296926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.296926 (E_RNA) where: Base-Base interactions energy: -368.203 where: short stacking energy: -182.341 Base-Backbone interact. energy: 0.150 local terms energy: -219.243487 where: bonds (distance) C4'-P energy: -54.333 bonds (distance) P-C4' energy: -49.305 flat angles C4'-P-C4' energy: -54.433 flat angles P-C4'-P energy: -32.760 tors. eta vs tors. theta energy: -28.413 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: 7, replica: 4 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -439.938183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.938183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.938183 (E_RNA) where: Base-Base interactions energy: -238.100 where: short stacking energy: -139.451 Base-Backbone interact. energy: -1.199 local terms energy: -200.639265 where: bonds (distance) C4'-P energy: -49.463 bonds (distance) P-C4' energy: -56.062 flat angles C4'-P-C4' energy: -44.809 flat angles P-C4'-P energy: -32.923 tors. eta vs tors. theta energy: -17.382 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: 8, replica: 10 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -297.706207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.706207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.706207 (E_RNA) where: Base-Base interactions energy: -98.249 where: short stacking energy: -81.885 Base-Backbone interact. energy: -1.968 local terms energy: -197.489233 where: bonds (distance) C4'-P energy: -58.816 bonds (distance) P-C4' energy: -53.125 flat angles C4'-P-C4' energy: -56.949 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -4.030 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: 9, replica: 8 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -307.642576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.642576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.642576 (E_RNA) where: Base-Base interactions energy: -132.566 where: short stacking energy: -87.556 Base-Backbone interact. energy: -0.543 local terms energy: -174.532885 where: bonds (distance) C4'-P energy: -39.120 bonds (distance) P-C4' energy: -58.300 flat angles C4'-P-C4' energy: -48.026 flat angles P-C4'-P energy: -28.086 tors. eta vs tors. theta energy: -1.000 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: 10, replica: 7 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -311.298299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.298299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.298299 (E_RNA) where: Base-Base interactions energy: -130.700 where: short stacking energy: -90.176 Base-Backbone interact. energy: -1.780 local terms energy: -178.818441 where: bonds (distance) C4'-P energy: -54.639 bonds (distance) P-C4' energy: -44.522 flat angles C4'-P-C4' energy: -47.271 flat angles P-C4'-P energy: -30.287 tors. eta vs tors. theta energy: -2.100 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: 1, replica: 1 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -883.019768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.019768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.019768 (E_RNA) where: Base-Base interactions energy: -590.614 where: short stacking energy: -250.787 Base-Backbone interact. energy: -3.489 local terms energy: -288.917248 where: bonds (distance) C4'-P energy: -64.903 bonds (distance) P-C4' energy: -58.892 flat angles C4'-P-C4' energy: -62.134 flat angles P-C4'-P energy: -39.635 tors. eta vs tors. theta energy: -63.354 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: 2, replica: 9 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -815.615762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.615762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.615762 (E_RNA) where: Base-Base interactions energy: -514.776 where: short stacking energy: -259.882 Base-Backbone interact. energy: -1.543 local terms energy: -299.297015 where: bonds (distance) C4'-P energy: -71.897 bonds (distance) P-C4' energy: -57.120 flat angles C4'-P-C4' energy: -66.503 flat angles P-C4'-P energy: -44.159 tors. eta vs tors. theta energy: -59.618 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: 3, replica: 5 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -739.759709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.759709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.759709 (E_RNA) where: Base-Base interactions energy: -450.686 where: short stacking energy: -244.333 Base-Backbone interact. energy: -1.948 local terms energy: -287.125561 where: bonds (distance) C4'-P energy: -60.442 bonds (distance) P-C4' energy: -55.600 flat angles C4'-P-C4' energy: -61.778 flat angles P-C4'-P energy: -42.948 tors. eta vs tors. theta energy: -66.357 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: 4, replica: 6 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -748.497066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.497066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.497066 (E_RNA) where: Base-Base interactions energy: -457.155 where: short stacking energy: -235.562 Base-Backbone interact. energy: -0.929 local terms energy: -290.413163 where: bonds (distance) C4'-P energy: -60.804 bonds (distance) P-C4' energy: -58.849 flat angles C4'-P-C4' energy: -65.434 flat angles P-C4'-P energy: -40.849 tors. eta vs tors. theta energy: -64.477 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: 5, replica: 3 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -651.876762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.876762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.876762 (E_RNA) where: Base-Base interactions energy: -400.371 where: short stacking energy: -212.103 Base-Backbone interact. energy: -0.843 local terms energy: -250.662787 where: bonds (distance) C4'-P energy: -60.539 bonds (distance) P-C4' energy: -47.185 flat angles C4'-P-C4' energy: -55.706 flat angles P-C4'-P energy: -38.267 tors. eta vs tors. theta energy: -48.965 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: 6, replica: 2 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -574.290721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.290721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.290721 (E_RNA) where: Base-Base interactions energy: -343.448 where: short stacking energy: -189.322 Base-Backbone interact. energy: -0.715 local terms energy: -230.128556 where: bonds (distance) C4'-P energy: -44.993 bonds (distance) P-C4' energy: -59.257 flat angles C4'-P-C4' energy: -62.771 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -35.720 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: 7, replica: 4 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -494.250884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.250884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.250884 (E_RNA) where: Base-Base interactions energy: -300.010 where: short stacking energy: -164.844 Base-Backbone interact. energy: -1.559 local terms energy: -192.681859 where: bonds (distance) C4'-P energy: -32.025 bonds (distance) P-C4' energy: -51.810 flat angles C4'-P-C4' energy: -60.143 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -22.150 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: 8, replica: 8 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -356.081602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.081602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.081602 (E_RNA) where: Base-Base interactions energy: -172.068 where: short stacking energy: -106.523 Base-Backbone interact. energy: 1.440 local terms energy: -185.453590 where: bonds (distance) C4'-P energy: -56.510 bonds (distance) P-C4' energy: -45.821 flat angles C4'-P-C4' energy: -43.773 flat angles P-C4'-P energy: -37.239 tors. eta vs tors. theta energy: -2.111 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: 9, replica: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -327.073727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.073727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.073727 (E_RNA) where: Base-Base interactions energy: -138.882 where: short stacking energy: -96.524 Base-Backbone interact. energy: 0.879 local terms energy: -189.070973 where: bonds (distance) C4'-P energy: -50.882 bonds (distance) P-C4' energy: -46.745 flat angles C4'-P-C4' energy: -49.867 flat angles P-C4'-P energy: -33.950 tors. eta vs tors. theta energy: -7.628 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: 7 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -253.356558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.356558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.356558 (E_RNA) where: Base-Base interactions energy: -77.547 where: short stacking energy: -58.392 Base-Backbone interact. energy: -0.415 local terms energy: -175.394182 where: bonds (distance) C4'-P energy: -53.105 bonds (distance) P-C4' energy: -56.025 flat angles C4'-P-C4' energy: -44.952 flat angles P-C4'-P energy: -30.447 tors. eta vs tors. theta energy: 9.134 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: 1 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -876.923915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.923915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.923915 (E_RNA) where: Base-Base interactions energy: -569.262 where: short stacking energy: -258.739 Base-Backbone interact. energy: -2.954 local terms energy: -304.707996 where: bonds (distance) C4'-P energy: -66.906 bonds (distance) P-C4' energy: -64.114 flat angles C4'-P-C4' energy: -61.554 flat angles P-C4'-P energy: -45.017 tors. eta vs tors. theta energy: -67.117 Dist. restrs. and SS energy: 0.000 (S_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: 20 Temperature: 0.950000 Total energy: -841.751769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.751769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.751769 (E_RNA) where: Base-Base interactions energy: -547.429 where: short stacking energy: -266.094 Base-Backbone interact. energy: 0.127 local terms energy: -294.449445 where: bonds (distance) C4'-P energy: -55.096 bonds (distance) P-C4' energy: -64.153 flat angles C4'-P-C4' energy: -65.862 flat angles P-C4'-P energy: -43.061 tors. eta vs tors. theta energy: -66.277 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: 3, replica: 6 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -746.112472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.112472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.112472 (E_RNA) where: Base-Base interactions energy: -476.667 where: short stacking energy: -228.474 Base-Backbone interact. energy: -1.458 local terms energy: -267.987342 where: bonds (distance) C4'-P energy: -49.994 bonds (distance) P-C4' energy: -51.057 flat angles C4'-P-C4' energy: -67.589 flat angles P-C4'-P energy: -35.792 tors. eta vs tors. theta energy: -63.556 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: 5 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -695.593921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.593921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.593921 (E_RNA) where: Base-Base interactions energy: -436.674 where: short stacking energy: -214.075 Base-Backbone interact. energy: 0.873 local terms energy: -259.792794 where: bonds (distance) C4'-P energy: -57.856 bonds (distance) P-C4' energy: -63.394 flat angles C4'-P-C4' energy: -52.903 flat angles P-C4'-P energy: -30.104 tors. eta vs tors. theta energy: -55.535 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: 5, replica: 2 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -611.522542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.522542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.522542 (E_RNA) where: Base-Base interactions energy: -371.628 where: short stacking energy: -181.109 Base-Backbone interact. energy: 2.488 local terms energy: -242.382428 where: bonds (distance) C4'-P energy: -54.267 bonds (distance) P-C4' energy: -63.282 flat angles C4'-P-C4' energy: -56.751 flat angles P-C4'-P energy: -32.609 tors. eta vs tors. theta energy: -35.474 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: 6, replica: 3 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -579.230221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.230221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.230221 (E_RNA) where: Base-Base interactions energy: -358.290 where: short stacking energy: -156.770 Base-Backbone interact. energy: -1.455 local terms energy: -219.485959 where: bonds (distance) C4'-P energy: -55.062 bonds (distance) P-C4' energy: -55.984 flat angles C4'-P-C4' energy: -46.735 flat angles P-C4'-P energy: -43.030 tors. eta vs tors. theta energy: -18.675 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: 7, replica: 4 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -549.490446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.490446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.490446 (E_RNA) where: Base-Base interactions energy: -328.845 where: short stacking energy: -150.630 Base-Backbone interact. energy: -1.462 local terms energy: -219.183250 where: bonds (distance) C4'-P energy: -49.486 bonds (distance) P-C4' energy: -58.584 flat angles C4'-P-C4' energy: -52.388 flat angles P-C4'-P energy: -31.593 tors. eta vs tors. theta energy: -27.132 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: 8, replica: 8 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -396.552962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.552962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.552962 (E_RNA) where: Base-Base interactions energy: -218.912 where: short stacking energy: -112.320 Base-Backbone interact. energy: -2.449 local terms energy: -175.192096 where: bonds (distance) C4'-P energy: -47.401 bonds (distance) P-C4' energy: -54.168 flat angles C4'-P-C4' energy: -45.986 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -2.629 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: 9, replica: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -327.239619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.239619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.239619 (E_RNA) where: Base-Base interactions energy: -153.161 where: short stacking energy: -102.777 Base-Backbone interact. energy: 4.101 local terms energy: -178.179408 where: bonds (distance) C4'-P energy: -42.095 bonds (distance) P-C4' energy: -57.784 flat angles C4'-P-C4' energy: -48.035 flat angles P-C4'-P energy: -30.445 tors. eta vs tors. theta energy: 0.180 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: 10, replica: 7 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -282.152620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.152620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.152620 (E_RNA) where: Base-Base interactions energy: -89.529 where: short stacking energy: -86.054 Base-Backbone interact. energy: 9.364 local terms energy: -201.988033 where: bonds (distance) C4'-P energy: -53.684 bonds (distance) P-C4' energy: -52.005 flat angles C4'-P-C4' energy: -47.900 flat angles P-C4'-P energy: -41.086 tors. eta vs tors. theta energy: -7.312 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: 1, replica: 1 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -894.418037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.418037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.418037 (E_RNA) where: Base-Base interactions energy: -602.263 where: short stacking energy: -228.973 Base-Backbone interact. energy: -1.708 local terms energy: -290.447111 where: bonds (distance) C4'-P energy: -59.593 bonds (distance) P-C4' energy: -70.518 flat angles C4'-P-C4' energy: -63.883 flat angles P-C4'-P energy: -43.589 tors. eta vs tors. theta energy: -52.864 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: 2, replica: 9 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -823.939004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.939004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.939004 (E_RNA) where: Base-Base interactions energy: -530.000 where: short stacking energy: -250.087 Base-Backbone interact. energy: -0.624 local terms energy: -293.314928 where: bonds (distance) C4'-P energy: -63.898 bonds (distance) P-C4' energy: -61.343 flat angles C4'-P-C4' energy: -60.430 flat angles P-C4'-P energy: -45.423 tors. eta vs tors. theta energy: -62.221 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: 6 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -748.707252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.707252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.707252 (E_RNA) where: Base-Base interactions energy: -460.237 where: short stacking energy: -224.954 Base-Backbone interact. energy: 0.638 local terms energy: -289.108365 where: bonds (distance) C4'-P energy: -60.849 bonds (distance) P-C4' energy: -65.713 flat angles C4'-P-C4' energy: -61.916 flat angles P-C4'-P energy: -45.291 tors. eta vs tors. theta energy: -55.339 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: 4, replica: 5 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -721.296144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.296144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.296144 (E_RNA) where: Base-Base interactions energy: -463.554 where: short stacking energy: -201.847 Base-Backbone interact. energy: -3.576 local terms energy: -254.166494 where: bonds (distance) C4'-P energy: -51.276 bonds (distance) P-C4' energy: -62.802 flat angles C4'-P-C4' energy: -63.280 flat angles P-C4'-P energy: -30.879 tors. eta vs tors. theta energy: -45.930 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: 5, replica: 2 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -637.495873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.495873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.495873 (E_RNA) where: Base-Base interactions energy: -387.421 where: short stacking energy: -209.561 Base-Backbone interact. energy: -1.570 local terms energy: -248.504964 where: bonds (distance) C4'-P energy: -49.300 bonds (distance) P-C4' energy: -59.502 flat angles C4'-P-C4' energy: -57.394 flat angles P-C4'-P energy: -33.162 tors. eta vs tors. theta energy: -49.147 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: 6, replica: 3 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -571.001807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.001807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.001807 (E_RNA) where: Base-Base interactions energy: -314.433 where: short stacking energy: -148.874 Base-Backbone interact. energy: -1.948 local terms energy: -254.620769 where: bonds (distance) C4'-P energy: -65.065 bonds (distance) P-C4' energy: -65.417 flat angles C4'-P-C4' energy: -57.247 flat angles P-C4'-P energy: -38.157 tors. eta vs tors. theta energy: -28.735 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: 7, replica: 4 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -602.264418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.264418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.264418 (E_RNA) where: Base-Base interactions energy: -369.916 where: short stacking energy: -171.108 Base-Backbone interact. energy: -3.376 local terms energy: -228.972511 where: bonds (distance) C4'-P energy: -44.824 bonds (distance) P-C4' energy: -56.909 flat angles C4'-P-C4' energy: -58.731 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -44.030 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: 10 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -355.977000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.977000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.977000 (E_RNA) where: Base-Base interactions energy: -179.589 where: short stacking energy: -111.799 Base-Backbone interact. energy: 1.235 local terms energy: -177.623577 where: bonds (distance) C4'-P energy: -49.929 bonds (distance) P-C4' energy: -48.708 flat angles C4'-P-C4' energy: -42.981 flat angles P-C4'-P energy: -28.660 tors. eta vs tors. theta energy: -7.347 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: 8 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -383.178744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.178744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.178744 (E_RNA) where: Base-Base interactions energy: -222.668 where: short stacking energy: -114.579 Base-Backbone interact. energy: 4.852 local terms energy: -165.362645 where: bonds (distance) C4'-P energy: -37.527 bonds (distance) P-C4' energy: -44.509 flat angles C4'-P-C4' energy: -35.307 flat angles P-C4'-P energy: -33.312 tors. eta vs tors. theta energy: -14.707 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: 10, replica: 7 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -253.631368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.631368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.631368 (E_RNA) where: Base-Base interactions energy: -74.199 where: short stacking energy: -61.024 Base-Backbone interact. energy: 0.162 local terms energy: -179.593881 where: bonds (distance) C4'-P energy: -53.334 bonds (distance) P-C4' energy: -59.066 flat angles C4'-P-C4' energy: -39.661 flat angles P-C4'-P energy: -30.354 tors. eta vs tors. theta energy: 2.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -887.298872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.298872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.298872 (E_RNA) where: Base-Base interactions energy: -603.677 where: short stacking energy: -240.308 Base-Backbone interact. energy: -4.388 local terms energy: -279.233651 where: bonds (distance) C4'-P energy: -52.593 bonds (distance) P-C4' energy: -55.841 flat angles C4'-P-C4' energy: -67.971 flat angles P-C4'-P energy: -43.892 tors. eta vs tors. theta energy: -58.935 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: 2, replica: 9 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -821.619073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.619073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.619073 (E_RNA) where: Base-Base interactions energy: -549.569 where: short stacking energy: -250.449 Base-Backbone interact. energy: -2.742 local terms energy: -269.307703 where: bonds (distance) C4'-P energy: -60.370 bonds (distance) P-C4' energy: -59.307 flat angles C4'-P-C4' energy: -54.519 flat angles P-C4'-P energy: -37.799 tors. eta vs tors. theta energy: -57.313 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: 3, replica: 6 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -755.362319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.362319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.362319 (E_RNA) where: Base-Base interactions energy: -470.089 where: short stacking energy: -223.182 Base-Backbone interact. energy: -0.402 local terms energy: -284.870816 where: bonds (distance) C4'-P energy: -49.976 bonds (distance) P-C4' energy: -65.987 flat angles C4'-P-C4' energy: -66.161 flat angles P-C4'-P energy: -42.361 tors. eta vs tors. theta energy: -60.386 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: 4, replica: 5 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -706.618841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.618841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.618841 (E_RNA) where: Base-Base interactions energy: -464.014 where: short stacking energy: -201.478 Base-Backbone interact. energy: -1.448 local terms energy: -241.156837 where: bonds (distance) C4'-P energy: -54.119 bonds (distance) P-C4' energy: -54.081 flat angles C4'-P-C4' energy: -61.578 flat angles P-C4'-P energy: -37.684 tors. eta vs tors. theta energy: -33.694 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: 5, replica: 3 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -560.484635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.484635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.484635 (E_RNA) where: Base-Base interactions energy: -329.830 where: short stacking energy: -177.631 Base-Backbone interact. energy: -0.357 local terms energy: -230.297253 where: bonds (distance) C4'-P energy: -56.874 bonds (distance) P-C4' energy: -55.166 flat angles C4'-P-C4' energy: -52.260 flat angles P-C4'-P energy: -33.222 tors. eta vs tors. theta energy: -32.776 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: 6, replica: 2 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -659.360583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.360583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.360583 (E_RNA) where: Base-Base interactions energy: -419.156 where: short stacking energy: -198.052 Base-Backbone interact. energy: -2.033 local terms energy: -238.172337 where: bonds (distance) C4'-P energy: -49.845 bonds (distance) P-C4' energy: -58.433 flat angles C4'-P-C4' energy: -56.022 flat angles P-C4'-P energy: -30.791 tors. eta vs tors. theta energy: -43.081 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: 7, replica: 4 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -611.527068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.527068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.527068 (E_RNA) where: Base-Base interactions energy: -371.813 where: short stacking energy: -178.557 Base-Backbone interact. energy: -1.323 local terms energy: -238.391018 where: bonds (distance) C4'-P energy: -45.325 bonds (distance) P-C4' energy: -64.423 flat angles C4'-P-C4' energy: -53.274 flat angles P-C4'-P energy: -44.850 tors. eta vs tors. theta energy: -30.518 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: 8, replica: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -406.503989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.503989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.503989 (E_RNA) where: Base-Base interactions energy: -233.906 where: short stacking energy: -141.484 Base-Backbone interact. energy: 1.646 local terms energy: -174.244180 where: bonds (distance) C4'-P energy: -51.407 bonds (distance) P-C4' energy: -49.139 flat angles C4'-P-C4' energy: -56.093 flat angles P-C4'-P energy: -8.249 tors. eta vs tors. theta energy: -9.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -382.267719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.267719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.267719 (E_RNA) where: Base-Base interactions energy: -177.700 where: short stacking energy: -100.771 Base-Backbone interact. energy: -0.019 local terms energy: -204.548185 where: bonds (distance) C4'-P energy: -46.542 bonds (distance) P-C4' energy: -60.030 flat angles C4'-P-C4' energy: -51.519 flat angles P-C4'-P energy: -37.359 tors. eta vs tors. theta energy: -9.098 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: 7 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -273.103635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.103635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.103635 (E_RNA) where: Base-Base interactions energy: -119.199 where: short stacking energy: -82.427 Base-Backbone interact. energy: 0.665 local terms energy: -154.568691 where: bonds (distance) C4'-P energy: -39.095 bonds (distance) P-C4' energy: -52.079 flat angles C4'-P-C4' energy: -34.965 flat angles P-C4'-P energy: -34.965 tors. eta vs tors. theta energy: 6.536 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: 1 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -894.799275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.799275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.799275 (E_RNA) where: Base-Base interactions energy: -614.258 where: short stacking energy: -254.269 Base-Backbone interact. energy: -2.093 local terms energy: -278.448712 where: bonds (distance) C4'-P energy: -52.049 bonds (distance) P-C4' energy: -56.983 flat angles C4'-P-C4' energy: -62.880 flat angles P-C4'-P energy: -49.553 tors. eta vs tors. theta energy: -56.984 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: 2, replica: 9 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -855.919240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.919240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.919240 (E_RNA) where: Base-Base interactions energy: -554.075 where: short stacking energy: -242.843 Base-Backbone interact. energy: 1.465 local terms energy: -303.309626 where: bonds (distance) C4'-P energy: -67.600 bonds (distance) P-C4' energy: -63.220 flat angles C4'-P-C4' energy: -67.622 flat angles P-C4'-P energy: -44.768 tors. eta vs tors. theta energy: -60.100 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: 3, replica: 6 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -793.390396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.390396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.390396 (E_RNA) where: Base-Base interactions energy: -512.052 where: short stacking energy: -250.430 Base-Backbone interact. energy: -2.082 local terms energy: -279.256520 where: bonds (distance) C4'-P energy: -52.795 bonds (distance) P-C4' energy: -66.377 flat angles C4'-P-C4' energy: -56.040 flat angles P-C4'-P energy: -39.652 tors. eta vs tors. theta energy: -64.393 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: 4, replica: 5 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -694.028926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.028926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.028926 (E_RNA) where: Base-Base interactions energy: -437.905 where: short stacking energy: -208.367 Base-Backbone interact. energy: -2.141 local terms energy: -253.982699 where: bonds (distance) C4'-P energy: -58.481 bonds (distance) P-C4' energy: -57.537 flat angles C4'-P-C4' energy: -56.979 flat angles P-C4'-P energy: -37.005 tors. eta vs tors. theta energy: -43.981 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: 23 Temperature: 1.100000 Total energy: -601.331983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.331983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.331983 (E_RNA) where: Base-Base interactions energy: -357.843 where: short stacking energy: -179.558 Base-Backbone interact. energy: -0.418 local terms energy: -243.071062 where: bonds (distance) C4'-P energy: -55.796 bonds (distance) P-C4' energy: -53.909 flat angles C4'-P-C4' energy: -63.330 flat angles P-C4'-P energy: -33.367 tors. eta vs tors. theta energy: -36.668 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: 6, replica: 2 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -692.370203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.370203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.370203 (E_RNA) where: Base-Base interactions energy: -439.927 where: short stacking energy: -201.006 Base-Backbone interact. energy: -2.130 local terms energy: -250.313503 where: bonds (distance) C4'-P energy: -39.977 bonds (distance) P-C4' energy: -59.350 flat angles C4'-P-C4' energy: -56.590 flat angles P-C4'-P energy: -40.735 tors. eta vs tors. theta energy: -53.661 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: 7, replica: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -565.514309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.514309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.514309 (E_RNA) where: Base-Base interactions energy: -349.786 where: short stacking energy: -163.320 Base-Backbone interact. energy: 2.844 local terms energy: -218.571999 where: bonds (distance) C4'-P energy: -50.782 bonds (distance) P-C4' energy: -51.807 flat angles C4'-P-C4' energy: -54.168 flat angles P-C4'-P energy: -34.340 tors. eta vs tors. theta energy: -27.474 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: 8 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -420.818784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.818784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.818784 (E_RNA) where: Base-Base interactions energy: -225.645 where: short stacking energy: -127.854 Base-Backbone interact. energy: -3.204 local terms energy: -191.969804 where: bonds (distance) C4'-P energy: -44.568 bonds (distance) P-C4' energy: -44.439 flat angles C4'-P-C4' energy: -53.632 flat angles P-C4'-P energy: -33.536 tors. eta vs tors. theta energy: -15.796 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: 9, replica: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -396.157584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.157584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.157584 (E_RNA) where: Base-Base interactions energy: -206.993 where: short stacking energy: -106.121 Base-Backbone interact. energy: 0.755 local terms energy: -189.919536 where: bonds (distance) C4'-P energy: -38.841 bonds (distance) P-C4' energy: -57.705 flat angles C4'-P-C4' energy: -54.910 flat angles P-C4'-P energy: -35.435 tors. eta vs tors. theta energy: -3.029 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: 7 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -241.849295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.849295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.849295 (E_RNA) where: Base-Base interactions energy: -86.233 where: short stacking energy: -72.762 Base-Backbone interact. energy: 3.026 local terms energy: -158.642402 where: bonds (distance) C4'-P energy: -46.416 bonds (distance) P-C4' energy: -46.102 flat angles C4'-P-C4' energy: -51.946 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: 9.227 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: 1 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -905.241526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.241526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.241526 (E_RNA) where: Base-Base interactions energy: -611.380 where: short stacking energy: -251.147 Base-Backbone interact. energy: 1.401 local terms energy: -295.262962 where: bonds (distance) C4'-P energy: -60.785 bonds (distance) P-C4' energy: -63.380 flat angles C4'-P-C4' energy: -50.128 flat angles P-C4'-P energy: -42.892 tors. eta vs tors. theta energy: -78.078 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: 9 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -884.712438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.712438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.712438 (E_RNA) where: Base-Base interactions energy: -585.135 where: short stacking energy: -239.254 Base-Backbone interact. energy: -2.102 local terms energy: -297.474870 where: bonds (distance) C4'-P energy: -63.130 bonds (distance) P-C4' energy: -63.281 flat angles C4'-P-C4' energy: -68.578 flat angles P-C4'-P energy: -46.037 tors. eta vs tors. theta energy: -56.449 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: 3, replica: 6 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -827.150150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.150150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.150150 (E_RNA) where: Base-Base interactions energy: -537.455 where: short stacking energy: -260.704 Base-Backbone interact. energy: 0.100 local terms energy: -289.795080 where: bonds (distance) C4'-P energy: -61.126 bonds (distance) P-C4' energy: -51.334 flat angles C4'-P-C4' energy: -64.123 flat angles P-C4'-P energy: -37.172 tors. eta vs tors. theta energy: -76.040 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: 4, replica: 5 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -729.478204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.478204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.478204 (E_RNA) where: Base-Base interactions energy: -475.432 where: short stacking energy: -214.748 Base-Backbone interact. energy: -2.249 local terms energy: -251.797237 where: bonds (distance) C4'-P energy: -60.238 bonds (distance) P-C4' energy: -52.475 flat angles C4'-P-C4' energy: -53.636 flat angles P-C4'-P energy: -37.192 tors. eta vs tors. theta energy: -48.255 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: 2 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -752.856132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.856132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.856132 (E_RNA) where: Base-Base interactions energy: -479.378 where: short stacking energy: -229.292 Base-Backbone interact. energy: -1.929 local terms energy: -271.549089 where: bonds (distance) C4'-P energy: -57.606 bonds (distance) P-C4' energy: -55.050 flat angles C4'-P-C4' energy: -60.015 flat angles P-C4'-P energy: -33.359 tors. eta vs tors. theta energy: -65.520 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: 6, replica: 3 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -586.332639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.332639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.332639 (E_RNA) where: Base-Base interactions energy: -359.500 where: short stacking energy: -164.528 Base-Backbone interact. energy: -3.190 local terms energy: -223.642469 where: bonds (distance) C4'-P energy: -41.087 bonds (distance) P-C4' energy: -54.893 flat angles C4'-P-C4' energy: -54.789 flat angles P-C4'-P energy: -38.706 tors. eta vs tors. theta energy: -34.168 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: 4 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -583.381411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.381411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.381411 (E_RNA) where: Base-Base interactions energy: -347.782 where: short stacking energy: -194.045 Base-Backbone interact. energy: 3.243 local terms energy: -238.843192 where: bonds (distance) C4'-P energy: -53.262 bonds (distance) P-C4' energy: -60.728 flat angles C4'-P-C4' energy: -54.492 flat angles P-C4'-P energy: -34.758 tors. eta vs tors. theta energy: -35.603 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: 8 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -404.350578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.350578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.350578 (E_RNA) where: Base-Base interactions energy: -205.436 where: short stacking energy: -112.077 Base-Backbone interact. energy: -1.216 local terms energy: -197.698601 where: bonds (distance) C4'-P energy: -55.074 bonds (distance) P-C4' energy: -51.578 flat angles C4'-P-C4' energy: -52.125 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -14.670 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: 9, replica: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -411.671603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.671603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.671603 (E_RNA) where: Base-Base interactions energy: -212.679 where: short stacking energy: -126.784 Base-Backbone interact. energy: 2.015 local terms energy: -201.007911 where: bonds (distance) C4'-P energy: -40.977 bonds (distance) P-C4' energy: -49.617 flat angles C4'-P-C4' energy: -59.156 flat angles P-C4'-P energy: -31.006 tors. eta vs tors. theta energy: -20.253 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: 7 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -297.296505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.296505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.296505 (E_RNA) where: Base-Base interactions energy: -133.350 where: short stacking energy: -72.667 Base-Backbone interact. energy: 1.644 local terms energy: -165.590842 where: bonds (distance) C4'-P energy: -51.372 bonds (distance) P-C4' energy: -62.479 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -31.008 tors. eta vs tors. theta energy: 14.271 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: 1, replica: 1 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -919.527871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.527871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.527871 (E_RNA) where: Base-Base interactions energy: -625.966 where: short stacking energy: -260.921 Base-Backbone interact. energy: -1.796 local terms energy: -291.765849 where: bonds (distance) C4'-P energy: -60.151 bonds (distance) P-C4' energy: -55.098 flat angles C4'-P-C4' energy: -58.540 flat angles P-C4'-P energy: -46.129 tors. eta vs tors. theta energy: -71.848 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: 2, replica: 9 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -892.309177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.309177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.309177 (E_RNA) where: Base-Base interactions energy: -595.173 where: short stacking energy: -247.283 Base-Backbone interact. energy: -4.068 local terms energy: -293.068008 where: bonds (distance) C4'-P energy: -63.913 bonds (distance) P-C4' energy: -63.089 flat angles C4'-P-C4' energy: -57.708 flat angles P-C4'-P energy: -47.609 tors. eta vs tors. theta energy: -60.748 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: 6 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -823.785843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.785843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.785843 (E_RNA) where: Base-Base interactions energy: -538.060 where: short stacking energy: -274.893 Base-Backbone interact. energy: 3.786 local terms energy: -289.511943 where: bonds (distance) C4'-P energy: -59.448 bonds (distance) P-C4' energy: -60.276 flat angles C4'-P-C4' energy: -52.356 flat angles P-C4'-P energy: -43.883 tors. eta vs tors. theta energy: -73.549 Dist. restrs. and SS energy: 0.000 (S_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: 25 Temperature: 1.050000 Total energy: -754.268081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.268081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.268081 (E_RNA) where: Base-Base interactions energy: -488.147 where: short stacking energy: -215.408 Base-Backbone interact. energy: -2.528 local terms energy: -263.593181 where: bonds (distance) C4'-P energy: -60.497 bonds (distance) P-C4' energy: -57.398 flat angles C4'-P-C4' energy: -58.138 flat angles P-C4'-P energy: -34.812 tors. eta vs tors. theta energy: -52.747 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: 5, replica: 5 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -701.821863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.821863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.821863 (E_RNA) where: Base-Base interactions energy: -432.783 where: short stacking energy: -202.651 Base-Backbone interact. energy: -2.084 local terms energy: -266.954873 where: bonds (distance) C4'-P energy: -53.726 bonds (distance) P-C4' energy: -63.907 flat angles C4'-P-C4' energy: -59.435 flat angles P-C4'-P energy: -38.120 tors. eta vs tors. theta energy: -51.767 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: 3 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -586.907513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.907513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.907513 (E_RNA) where: Base-Base interactions energy: -352.666 where: short stacking energy: -180.535 Base-Backbone interact. energy: -0.410 local terms energy: -233.831153 where: bonds (distance) C4'-P energy: -50.298 bonds (distance) P-C4' energy: -53.901 flat angles C4'-P-C4' energy: -50.835 flat angles P-C4'-P energy: -44.452 tors. eta vs tors. theta energy: -34.345 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: 7, replica: 4 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -586.769184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.769184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.769184 (E_RNA) where: Base-Base interactions energy: -364.790 where: short stacking energy: -195.626 Base-Backbone interact. energy: 0.137 local terms energy: -222.116339 where: bonds (distance) C4'-P energy: -53.528 bonds (distance) P-C4' energy: -46.545 flat angles C4'-P-C4' energy: -48.709 flat angles P-C4'-P energy: -33.169 tors. eta vs tors. theta energy: -40.166 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: 8, replica: 10 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -409.053659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.053659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.053659 (E_RNA) where: Base-Base interactions energy: -206.844 where: short stacking energy: -123.092 Base-Backbone interact. energy: -2.083 local terms energy: -200.125816 where: bonds (distance) C4'-P energy: -52.930 bonds (distance) P-C4' energy: -44.036 flat angles C4'-P-C4' energy: -66.685 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -11.029 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: 9, replica: 8 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -383.629244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.629244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.629244 (E_RNA) where: Base-Base interactions energy: -204.305 where: short stacking energy: -116.070 Base-Backbone interact. energy: 0.381 local terms energy: -179.705013 where: bonds (distance) C4'-P energy: -49.507 bonds (distance) P-C4' energy: -58.582 flat angles C4'-P-C4' energy: -43.465 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -5.806 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: 10, replica: 7 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -258.992676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.992676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.992676 (E_RNA) where: Base-Base interactions energy: -89.939 where: short stacking energy: -79.269 Base-Backbone interact. energy: -3.126 local terms energy: -165.927463 where: bonds (distance) C4'-P energy: -47.378 bonds (distance) P-C4' energy: -51.966 flat angles C4'-P-C4' energy: -37.994 flat angles P-C4'-P energy: -30.668 tors. eta vs tors. theta energy: 2.078 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: 1, replica: 1 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -930.146503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.146503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.146503 (E_RNA) where: Base-Base interactions energy: -634.835 where: short stacking energy: -264.613 Base-Backbone interact. energy: -1.828 local terms energy: -293.482991 where: bonds (distance) C4'-P energy: -58.471 bonds (distance) P-C4' energy: -63.048 flat angles C4'-P-C4' energy: -58.705 flat angles P-C4'-P energy: -43.494 tors. eta vs tors. theta energy: -69.764 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: 2, replica: 9 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -856.540805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.540805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.540805 (E_RNA) where: Base-Base interactions energy: -562.916 where: short stacking energy: -261.800 Base-Backbone interact. energy: 2.244 local terms energy: -295.868215 where: bonds (distance) C4'-P energy: -65.276 bonds (distance) P-C4' energy: -60.419 flat angles C4'-P-C4' energy: -62.513 flat angles P-C4'-P energy: -37.119 tors. eta vs tors. theta energy: -70.541 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: 3, replica: 6 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -799.692857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.692857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.692857 (E_RNA) where: Base-Base interactions energy: -513.696 where: short stacking energy: -231.008 Base-Backbone interact. energy: 1.534 local terms energy: -287.530826 where: bonds (distance) C4'-P energy: -50.023 bonds (distance) P-C4' energy: -62.998 flat angles C4'-P-C4' energy: -58.743 flat angles P-C4'-P energy: -44.246 tors. eta vs tors. theta energy: -71.522 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: 2 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -808.797675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.797675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.797675 (E_RNA) where: Base-Base interactions energy: -523.698 where: short stacking energy: -251.621 Base-Backbone interact. energy: 0.179 local terms energy: -285.278736 where: bonds (distance) C4'-P energy: -67.319 bonds (distance) P-C4' energy: -56.911 flat angles C4'-P-C4' energy: -58.445 flat angles P-C4'-P energy: -43.207 tors. eta vs tors. theta energy: -59.397 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: 3 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -634.522946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.522946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.522946 (E_RNA) where: Base-Base interactions energy: -377.935 where: short stacking energy: -196.233 Base-Backbone interact. energy: 1.121 local terms energy: -257.709181 where: bonds (distance) C4'-P energy: -54.995 bonds (distance) P-C4' energy: -61.603 flat angles C4'-P-C4' energy: -59.538 flat angles P-C4'-P energy: -42.402 tors. eta vs tors. theta energy: -39.171 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: 5 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -649.609870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.609870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.609870 (E_RNA) where: Base-Base interactions energy: -410.185 where: short stacking energy: -206.670 Base-Backbone interact. energy: -0.269 local terms energy: -239.155701 where: bonds (distance) C4'-P energy: -49.476 bonds (distance) P-C4' energy: -51.892 flat angles C4'-P-C4' energy: -56.355 flat angles P-C4'-P energy: -30.770 tors. eta vs tors. theta energy: -50.662 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: 4 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -629.149316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.149316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.149316 (E_RNA) where: Base-Base interactions energy: -395.161 where: short stacking energy: -187.901 Base-Backbone interact. energy: 0.757 local terms energy: -234.744921 where: bonds (distance) C4'-P energy: -63.602 bonds (distance) P-C4' energy: -50.839 flat angles C4'-P-C4' energy: -50.035 flat angles P-C4'-P energy: -32.269 tors. eta vs tors. theta energy: -38.000 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: 8, replica: 10 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -415.795689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.795689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.795689 (E_RNA) where: Base-Base interactions energy: -221.462 where: short stacking energy: -140.558 Base-Backbone interact. energy: 1.104 local terms energy: -195.437671 where: bonds (distance) C4'-P energy: -54.694 bonds (distance) P-C4' energy: -54.691 flat angles C4'-P-C4' energy: -51.501 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -9.335 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: 9, replica: 8 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -376.743704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.743704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.743704 (E_RNA) where: Base-Base interactions energy: -181.898 where: short stacking energy: -85.025 Base-Backbone interact. energy: -1.296 local terms energy: -193.549759 where: bonds (distance) C4'-P energy: -41.568 bonds (distance) P-C4' energy: -56.482 flat angles C4'-P-C4' energy: -51.761 flat angles P-C4'-P energy: -41.957 tors. eta vs tors. theta energy: -1.782 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: 10, replica: 7 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -271.091226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.091226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.091226 (E_RNA) where: Base-Base interactions energy: -110.131 where: short stacking energy: -91.580 Base-Backbone interact. energy: 0.864 local terms energy: -161.824647 where: bonds (distance) C4'-P energy: -51.598 bonds (distance) P-C4' energy: -41.866 flat angles C4'-P-C4' energy: -44.063 flat angles P-C4'-P energy: -30.606 tors. eta vs tors. theta energy: 6.309 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: 1, replica: 1 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -919.717194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.717194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.717194 (E_RNA) where: Base-Base interactions energy: -631.872 where: short stacking energy: -252.172 Base-Backbone interact. energy: -1.925 local terms energy: -285.920158 where: bonds (distance) C4'-P energy: -53.724 bonds (distance) P-C4' energy: -60.323 flat angles C4'-P-C4' energy: -69.387 flat angles P-C4'-P energy: -40.124 tors. eta vs tors. theta energy: -62.361 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: 9 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -835.776005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.776005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.776005 (E_RNA) where: Base-Base interactions energy: -533.344 where: short stacking energy: -257.440 Base-Backbone interact. energy: -0.906 local terms energy: -301.525242 where: bonds (distance) C4'-P energy: -65.589 bonds (distance) P-C4' energy: -62.465 flat angles C4'-P-C4' energy: -60.310 flat angles P-C4'-P energy: -50.009 tors. eta vs tors. theta energy: -63.152 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: 3, replica: 6 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -805.134126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.134126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.134126 (E_RNA) where: Base-Base interactions energy: -515.161 where: short stacking energy: -270.681 Base-Backbone interact. energy: 1.588 local terms energy: -291.560165 where: bonds (distance) C4'-P energy: -60.147 bonds (distance) P-C4' energy: -57.083 flat angles C4'-P-C4' energy: -60.008 flat angles P-C4'-P energy: -40.450 tors. eta vs tors. theta energy: -73.873 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: 4, replica: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -782.940127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.940127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.940127 (E_RNA) where: Base-Base interactions energy: -500.327 where: short stacking energy: -235.713 Base-Backbone interact. energy: -0.772 local terms energy: -281.841190 where: bonds (distance) C4'-P energy: -57.401 bonds (distance) P-C4' energy: -58.949 flat angles C4'-P-C4' energy: -71.053 flat angles P-C4'-P energy: -38.289 tors. eta vs tors. theta energy: -56.150 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: 5, replica: 3 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -630.464610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.464610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.464610 (E_RNA) where: Base-Base interactions energy: -385.929 where: short stacking energy: -203.943 Base-Backbone interact. energy: -2.681 local terms energy: -241.854648 where: bonds (distance) C4'-P energy: -52.343 bonds (distance) P-C4' energy: -64.154 flat angles C4'-P-C4' energy: -48.373 flat angles P-C4'-P energy: -35.493 tors. eta vs tors. theta energy: -41.490 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: 6, replica: 4 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -608.763430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.763430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.763430 (E_RNA) where: Base-Base interactions energy: -392.266 where: short stacking energy: -186.935 Base-Backbone interact. energy: 0.408 local terms energy: -216.905189 where: bonds (distance) C4'-P energy: -58.540 bonds (distance) P-C4' energy: -41.487 flat angles C4'-P-C4' energy: -52.673 flat angles P-C4'-P energy: -32.000 tors. eta vs tors. theta energy: -32.206 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: 5 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -635.182796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.182796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.182796 (E_RNA) where: Base-Base interactions energy: -410.695 where: short stacking energy: -190.316 Base-Backbone interact. energy: -0.817 local terms energy: -223.670456 where: bonds (distance) C4'-P energy: -45.300 bonds (distance) P-C4' energy: -51.747 flat angles C4'-P-C4' energy: -54.648 flat angles P-C4'-P energy: -35.739 tors. eta vs tors. theta energy: -36.236 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: 27 Temperature: 1.250000 Total energy: -414.879780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.879780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.879780 (E_RNA) where: Base-Base interactions energy: -206.587 where: short stacking energy: -117.639 Base-Backbone interact. energy: -2.268 local terms energy: -206.024616 where: bonds (distance) C4'-P energy: -53.527 bonds (distance) P-C4' energy: -61.101 flat angles C4'-P-C4' energy: -42.964 flat angles P-C4'-P energy: -37.443 tors. eta vs tors. theta energy: -10.990 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: 9, replica: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -320.833338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.833338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.833338 (E_RNA) where: Base-Base interactions energy: -156.183 where: short stacking energy: -90.932 Base-Backbone interact. energy: -1.555 local terms energy: -163.095288 where: bonds (distance) C4'-P energy: -40.209 bonds (distance) P-C4' energy: -58.331 flat angles C4'-P-C4' energy: -44.348 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: 2.617 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: 7 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -259.016001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.016001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.016001 (E_RNA) where: Base-Base interactions energy: -86.410 where: short stacking energy: -58.954 Base-Backbone interact. energy: -1.485 local terms energy: -171.120115 where: bonds (distance) C4'-P energy: -49.232 bonds (distance) P-C4' energy: -40.444 flat angles C4'-P-C4' energy: -54.994 flat angles P-C4'-P energy: -32.368 tors. eta vs tors. theta energy: 5.917 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: 1, replica: 1 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -885.821205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.821205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.821205 (E_RNA) where: Base-Base interactions energy: -587.245 where: short stacking energy: -273.006 Base-Backbone interact. energy: 1.472 local terms energy: -300.048137 where: bonds (distance) C4'-P energy: -54.979 bonds (distance) P-C4' energy: -60.536 flat angles C4'-P-C4' energy: -64.846 flat angles P-C4'-P energy: -39.715 tors. eta vs tors. theta energy: -79.972 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: 9 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -832.294563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.294563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.294563 (E_RNA) where: Base-Base interactions energy: -541.392 where: short stacking energy: -247.762 Base-Backbone interact. energy: 0.617 local terms energy: -291.519085 where: bonds (distance) C4'-P energy: -62.557 bonds (distance) P-C4' energy: -58.371 flat angles C4'-P-C4' energy: -66.938 flat angles P-C4'-P energy: -39.945 tors. eta vs tors. theta energy: -63.707 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: 3, replica: 6 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -849.642268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.642268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.642268 (E_RNA) where: Base-Base interactions energy: -548.010 where: short stacking energy: -269.981 Base-Backbone interact. energy: 0.058 local terms energy: -301.690278 where: bonds (distance) C4'-P energy: -53.958 bonds (distance) P-C4' energy: -63.106 flat angles C4'-P-C4' energy: -63.221 flat angles P-C4'-P energy: -45.399 tors. eta vs tors. theta energy: -76.006 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: 2 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -790.576385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.576385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.576385 (E_RNA) where: Base-Base interactions energy: -513.086 where: short stacking energy: -244.358 Base-Backbone interact. energy: -0.783 local terms energy: -276.707552 where: bonds (distance) C4'-P energy: -58.174 bonds (distance) P-C4' energy: -55.579 flat angles C4'-P-C4' energy: -61.018 flat angles P-C4'-P energy: -35.632 tors. eta vs tors. theta energy: -66.304 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: 5, replica: 4 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -632.891512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.891512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.891512 (E_RNA) where: Base-Base interactions energy: -371.725 where: short stacking energy: -202.499 Base-Backbone interact. energy: 0.287 local terms energy: -261.453522 where: bonds (distance) C4'-P energy: -64.077 bonds (distance) P-C4' energy: -64.809 flat angles C4'-P-C4' energy: -57.414 flat angles P-C4'-P energy: -33.684 tors. eta vs tors. theta energy: -41.469 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: 6, replica: 3 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -627.423902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.423902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.423902 (E_RNA) where: Base-Base interactions energy: -383.647 where: short stacking energy: -177.914 Base-Backbone interact. energy: -1.425 local terms energy: -242.351849 where: bonds (distance) C4'-P energy: -53.597 bonds (distance) P-C4' energy: -64.568 flat angles C4'-P-C4' energy: -51.270 flat angles P-C4'-P energy: -36.645 tors. eta vs tors. theta energy: -36.272 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: 7, replica: 5 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -582.294627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.294627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.294627 (E_RNA) where: Base-Base interactions energy: -362.370 where: short stacking energy: -166.589 Base-Backbone interact. energy: -1.872 local terms energy: -218.052659 where: bonds (distance) C4'-P energy: -54.530 bonds (distance) P-C4' energy: -62.975 flat angles C4'-P-C4' energy: -49.231 flat angles P-C4'-P energy: -27.657 tors. eta vs tors. theta energy: -23.660 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: 8, replica: 10 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -416.755480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.755480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.755480 (E_RNA) where: Base-Base interactions energy: -217.630 where: short stacking energy: -133.660 Base-Backbone interact. energy: -0.882 local terms energy: -198.243665 where: bonds (distance) C4'-P energy: -47.588 bonds (distance) P-C4' energy: -56.826 flat angles C4'-P-C4' energy: -47.673 flat angles P-C4'-P energy: -28.033 tors. eta vs tors. theta energy: -18.123 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: 9, replica: 8 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -315.548575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.548575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.548575 (E_RNA) where: Base-Base interactions energy: -141.624 where: short stacking energy: -77.210 Base-Backbone interact. energy: 1.291 local terms energy: -175.215905 where: bonds (distance) C4'-P energy: -60.550 bonds (distance) P-C4' energy: -54.227 flat angles C4'-P-C4' energy: -42.155 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: 8.655 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: 10, replica: 7 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -259.810722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.810722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.810722 (E_RNA) where: Base-Base interactions energy: -85.000 where: short stacking energy: -71.664 Base-Backbone interact. energy: -1.567 local terms energy: -173.243609 where: bonds (distance) C4'-P energy: -48.988 bonds (distance) P-C4' energy: -49.345 flat angles C4'-P-C4' energy: -39.014 flat angles P-C4'-P energy: -36.426 tors. eta vs tors. theta energy: 0.529 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: 1, replica: 1 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -868.147347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.147347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.147347 (E_RNA) where: Base-Base interactions energy: -567.734 where: short stacking energy: -253.533 Base-Backbone interact. energy: 3.809 local terms energy: -304.222388 where: bonds (distance) C4'-P energy: -58.804 bonds (distance) P-C4' energy: -67.840 flat angles C4'-P-C4' energy: -65.075 flat angles P-C4'-P energy: -40.144 tors. eta vs tors. theta energy: -72.360 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: 6 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -888.267393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.267393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.267393 (E_RNA) where: Base-Base interactions energy: -584.346 where: short stacking energy: -266.135 Base-Backbone interact. energy: -1.200 local terms energy: -302.721605 where: bonds (distance) C4'-P energy: -60.456 bonds (distance) P-C4' energy: -60.094 flat angles C4'-P-C4' energy: -63.394 flat angles P-C4'-P energy: -42.656 tors. eta vs tors. theta energy: -76.121 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: 3, replica: 9 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -810.486116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.486116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.486116 (E_RNA) where: Base-Base interactions energy: -524.892 where: short stacking energy: -257.218 Base-Backbone interact. energy: -4.112 local terms energy: -281.481625 where: bonds (distance) C4'-P energy: -55.804 bonds (distance) P-C4' energy: -63.779 flat angles C4'-P-C4' energy: -65.186 flat angles P-C4'-P energy: -43.009 tors. eta vs tors. theta energy: -53.703 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: 4, replica: 2 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -813.727601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.727601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.727601 (E_RNA) where: Base-Base interactions energy: -548.978 where: short stacking energy: -266.116 Base-Backbone interact. energy: -0.338 local terms energy: -264.411528 where: bonds (distance) C4'-P energy: -53.344 bonds (distance) P-C4' energy: -55.715 flat angles C4'-P-C4' energy: -51.594 flat angles P-C4'-P energy: -35.981 tors. eta vs tors. theta energy: -67.777 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: 5, replica: 4 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -673.014809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.014809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.014809 (E_RNA) where: Base-Base interactions energy: -415.443 where: short stacking energy: -205.435 Base-Backbone interact. energy: -0.481 local terms energy: -257.090612 where: bonds (distance) C4'-P energy: -59.354 bonds (distance) P-C4' energy: -57.904 flat angles C4'-P-C4' energy: -58.937 flat angles P-C4'-P energy: -33.601 tors. eta vs tors. theta energy: -47.295 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: 6, replica: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -621.141412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.141412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.141412 (E_RNA) where: Base-Base interactions energy: -389.735 where: short stacking energy: -223.321 Base-Backbone interact. energy: 0.556 local terms energy: -231.962045 where: bonds (distance) C4'-P energy: -58.809 bonds (distance) P-C4' energy: -56.302 flat angles C4'-P-C4' energy: -54.219 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -39.665 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: 7, replica: 3 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -561.667560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.667560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.667560 (E_RNA) where: Base-Base interactions energy: -345.000 where: short stacking energy: -159.016 Base-Backbone interact. energy: -1.777 local terms energy: -214.890363 where: bonds (distance) C4'-P energy: -44.789 bonds (distance) P-C4' energy: -57.587 flat angles C4'-P-C4' energy: -62.095 flat angles P-C4'-P energy: -28.877 tors. eta vs tors. theta energy: -21.541 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: 8, replica: 10 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -459.869096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.869096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.869096 (E_RNA) where: Base-Base interactions energy: -267.425 where: short stacking energy: -135.985 Base-Backbone interact. energy: 0.008 local terms energy: -192.451917 where: bonds (distance) C4'-P energy: -49.006 bonds (distance) P-C4' energy: -48.544 flat angles C4'-P-C4' energy: -49.059 flat angles P-C4'-P energy: -29.075 tors. eta vs tors. theta energy: -16.768 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: 9, replica: 8 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -290.154365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.154365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.154365 (E_RNA) where: Base-Base interactions energy: -114.302 where: short stacking energy: -90.436 Base-Backbone interact. energy: -0.155 local terms energy: -175.697860 where: bonds (distance) C4'-P energy: -57.722 bonds (distance) P-C4' energy: -59.640 flat angles C4'-P-C4' energy: -43.447 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -2.575 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: 10, replica: 7 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -287.132306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.132306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.132306 (E_RNA) where: Base-Base interactions energy: -107.275 where: short stacking energy: -88.336 Base-Backbone interact. energy: -0.803 local terms energy: -179.054704 where: bonds (distance) C4'-P energy: -48.742 bonds (distance) P-C4' energy: -54.444 flat angles C4'-P-C4' energy: -49.365 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -0.934 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: 1, replica: 6 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -884.339437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.339437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.339437 (E_RNA) where: Base-Base interactions energy: -574.786 where: short stacking energy: -254.951 Base-Backbone interact. energy: -2.780 local terms energy: -306.774290 where: bonds (distance) C4'-P energy: -67.424 bonds (distance) P-C4' energy: -60.799 flat angles C4'-P-C4' energy: -60.948 flat angles P-C4'-P energy: -55.332 tors. eta vs tors. theta energy: -62.271 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: 2, replica: 1 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -842.107923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.107923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.107923 (E_RNA) where: Base-Base interactions energy: -549.712 where: short stacking energy: -243.408 Base-Backbone interact. energy: -3.178 local terms energy: -289.218256 where: bonds (distance) C4'-P energy: -52.455 bonds (distance) P-C4' energy: -65.993 flat angles C4'-P-C4' energy: -60.874 flat angles P-C4'-P energy: -37.377 tors. eta vs tors. theta energy: -72.520 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: 3, replica: 9 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -808.241286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.241286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.241286 (E_RNA) where: Base-Base interactions energy: -543.888 where: short stacking energy: -243.645 Base-Backbone interact. energy: 2.718 local terms energy: -267.071306 where: bonds (distance) C4'-P energy: -60.255 bonds (distance) P-C4' energy: -62.170 flat angles C4'-P-C4' energy: -59.696 flat angles P-C4'-P energy: -28.721 tors. eta vs tors. theta energy: -56.228 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: 4, replica: 2 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -781.242397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.242397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.242397 (E_RNA) where: Base-Base interactions energy: -506.844 where: short stacking energy: -228.109 Base-Backbone interact. energy: -1.321 local terms energy: -273.077216 where: bonds (distance) C4'-P energy: -58.013 bonds (distance) P-C4' energy: -55.862 flat angles C4'-P-C4' energy: -55.501 flat angles P-C4'-P energy: -41.416 tors. eta vs tors. theta energy: -62.286 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: 4 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -677.673627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.673627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.673627 (E_RNA) where: Base-Base interactions energy: -420.946 where: short stacking energy: -222.526 Base-Backbone interact. energy: 0.102 local terms energy: -256.829340 where: bonds (distance) C4'-P energy: -54.446 bonds (distance) P-C4' energy: -54.949 flat angles C4'-P-C4' energy: -51.759 flat angles P-C4'-P energy: -41.272 tors. eta vs tors. theta energy: -54.403 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: 5 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -630.768303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.768303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.768303 (E_RNA) where: Base-Base interactions energy: -398.779 where: short stacking energy: -197.271 Base-Backbone interact. energy: -1.336 local terms energy: -230.652793 where: bonds (distance) C4'-P energy: -51.364 bonds (distance) P-C4' energy: -59.264 flat angles C4'-P-C4' energy: -55.763 flat angles P-C4'-P energy: -31.950 tors. eta vs tors. theta energy: -32.311 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: 7, replica: 3 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -547.949570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.949570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.949570 (E_RNA) where: Base-Base interactions energy: -340.790 where: short stacking energy: -152.814 Base-Backbone interact. energy: -3.559 local terms energy: -203.600548 where: bonds (distance) C4'-P energy: -46.612 bonds (distance) P-C4' energy: -47.753 flat angles C4'-P-C4' energy: -51.476 flat angles P-C4'-P energy: -33.748 tors. eta vs tors. theta energy: -24.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -425.577295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.577295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.577295 (E_RNA) where: Base-Base interactions energy: -222.574 where: short stacking energy: -141.124 Base-Backbone interact. energy: 1.727 local terms energy: -204.730663 where: bonds (distance) C4'-P energy: -46.958 bonds (distance) P-C4' energy: -43.388 flat angles C4'-P-C4' energy: -44.408 flat angles P-C4'-P energy: -44.248 tors. eta vs tors. theta energy: -25.729 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: 7 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -298.184354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.184354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.184354 (E_RNA) where: Base-Base interactions energy: -102.035 where: short stacking energy: -86.155 Base-Backbone interact. energy: -0.007 local terms energy: -196.142508 where: bonds (distance) C4'-P energy: -58.997 bonds (distance) P-C4' energy: -38.745 flat angles C4'-P-C4' energy: -58.492 flat angles P-C4'-P energy: -40.911 tors. eta vs tors. theta energy: 1.003 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: 8 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -256.595000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.595000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.595000 (E_RNA) where: Base-Base interactions energy: -85.330 where: short stacking energy: -74.709 Base-Backbone interact. energy: -1.095 local terms energy: -170.170631 where: bonds (distance) C4'-P energy: -55.969 bonds (distance) P-C4' energy: -53.814 flat angles C4'-P-C4' energy: -46.166 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: 1.222 Dist. restrs. and SS energy: 0.000 (S_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: 31 Temperature: 0.900000 Total energy: -912.303118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.303118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.303118 (E_RNA) where: Base-Base interactions energy: -603.831 where: short stacking energy: -274.547 Base-Backbone interact. energy: -0.292 local terms energy: -308.179916 where: bonds (distance) C4'-P energy: -62.769 bonds (distance) P-C4' energy: -60.467 flat angles C4'-P-C4' energy: -64.142 flat angles P-C4'-P energy: -52.274 tors. eta vs tors. theta energy: -68.528 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: 2, replica: 1 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -831.113004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.113004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.113004 (E_RNA) where: Base-Base interactions energy: -535.881 where: short stacking energy: -229.665 Base-Backbone interact. energy: -2.485 local terms energy: -292.747390 where: bonds (distance) C4'-P energy: -65.194 bonds (distance) P-C4' energy: -64.214 flat angles C4'-P-C4' energy: -65.324 flat angles P-C4'-P energy: -39.731 tors. eta vs tors. theta energy: -58.284 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: 9 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -781.168827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.168827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.168827 (E_RNA) where: Base-Base interactions energy: -529.427 where: short stacking energy: -239.922 Base-Backbone interact. energy: 2.089 local terms energy: -253.831111 where: bonds (distance) C4'-P energy: -56.064 bonds (distance) P-C4' energy: -61.310 flat angles C4'-P-C4' energy: -55.182 flat angles P-C4'-P energy: -35.933 tors. eta vs tors. theta energy: -45.342 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: 4, replica: 2 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -805.594228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.594228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.594228 (E_RNA) where: Base-Base interactions energy: -517.190 where: short stacking energy: -238.217 Base-Backbone interact. energy: -1.691 local terms energy: -286.713880 where: bonds (distance) C4'-P energy: -63.022 bonds (distance) P-C4' energy: -52.625 flat angles C4'-P-C4' energy: -67.910 flat angles P-C4'-P energy: -43.274 tors. eta vs tors. theta energy: -59.882 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: 5, replica: 4 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -699.176463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.176463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.176463 (E_RNA) where: Base-Base interactions energy: -429.390 where: short stacking energy: -220.911 Base-Backbone interact. energy: -2.008 local terms energy: -267.777885 where: bonds (distance) C4'-P energy: -54.843 bonds (distance) P-C4' energy: -58.497 flat angles C4'-P-C4' energy: -53.561 flat angles P-C4'-P energy: -44.819 tors. eta vs tors. theta energy: -56.057 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: 6, replica: 5 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -636.427773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.427773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.427773 (E_RNA) where: Base-Base interactions energy: -396.538 where: short stacking energy: -214.262 Base-Backbone interact. energy: -1.178 local terms energy: -238.712439 where: bonds (distance) C4'-P energy: -55.254 bonds (distance) P-C4' energy: -48.015 flat angles C4'-P-C4' energy: -50.334 flat angles P-C4'-P energy: -37.694 tors. eta vs tors. theta energy: -47.416 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: 7, replica: 3 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -540.893298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.893298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.893298 (E_RNA) where: Base-Base interactions energy: -312.866 where: short stacking energy: -155.163 Base-Backbone interact. energy: -2.529 local terms energy: -225.498447 where: bonds (distance) C4'-P energy: -51.063 bonds (distance) P-C4' energy: -60.439 flat angles C4'-P-C4' energy: -50.928 flat angles P-C4'-P energy: -28.635 tors. eta vs tors. theta energy: -34.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -427.462374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.462374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.462374 (E_RNA) where: Base-Base interactions energy: -220.102 where: short stacking energy: -129.361 Base-Backbone interact. energy: 2.525 local terms energy: -209.885900 where: bonds (distance) C4'-P energy: -48.869 bonds (distance) P-C4' energy: -62.430 flat angles C4'-P-C4' energy: -47.976 flat angles P-C4'-P energy: -38.406 tors. eta vs tors. theta energy: -12.205 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: 9, replica: 7 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -283.854683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.854683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.854683 (E_RNA) where: Base-Base interactions energy: -109.979 where: short stacking energy: -72.772 Base-Backbone interact. energy: -0.660 local terms energy: -173.216033 where: bonds (distance) C4'-P energy: -48.250 bonds (distance) P-C4' energy: -60.173 flat angles C4'-P-C4' energy: -44.068 flat angles P-C4'-P energy: -30.995 tors. eta vs tors. theta energy: 10.270 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: 8 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -269.040421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.040421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.040421 (E_RNA) where: Base-Base interactions energy: -85.743 where: short stacking energy: -57.345 Base-Backbone interact. energy: 3.337 local terms energy: -186.635039 where: bonds (distance) C4'-P energy: -47.487 bonds (distance) P-C4' energy: -65.877 flat angles C4'-P-C4' energy: -42.009 flat angles P-C4'-P energy: -35.667 tors. eta vs tors. theta energy: 4.404 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: 1, replica: 6 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -905.875218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.875218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.875218 (E_RNA) where: Base-Base interactions energy: -599.425 where: short stacking energy: -267.087 Base-Backbone interact. energy: -1.376 local terms energy: -305.073423 where: bonds (distance) C4'-P energy: -56.711 bonds (distance) P-C4' energy: -71.353 flat angles C4'-P-C4' energy: -65.551 flat angles P-C4'-P energy: -43.464 tors. eta vs tors. theta energy: -67.994 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: 1 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -845.040365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.040365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.040365 (E_RNA) where: Base-Base interactions energy: -542.468 where: short stacking energy: -250.640 Base-Backbone interact. energy: 0.743 local terms energy: -303.315207 where: bonds (distance) C4'-P energy: -63.843 bonds (distance) P-C4' energy: -53.296 flat angles C4'-P-C4' energy: -70.527 flat angles P-C4'-P energy: -40.593 tors. eta vs tors. theta energy: -75.056 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: 3, replica: 9 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -816.683366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.683366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.683366 (E_RNA) where: Base-Base interactions energy: -536.075 where: short stacking energy: -244.589 Base-Backbone interact. energy: 0.371 local terms energy: -280.980138 where: bonds (distance) C4'-P energy: -51.340 bonds (distance) P-C4' energy: -60.974 flat angles C4'-P-C4' energy: -68.428 flat angles P-C4'-P energy: -41.185 tors. eta vs tors. theta energy: -59.053 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: 2 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -785.824680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.824680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.824680 (E_RNA) where: Base-Base interactions energy: -502.884 where: short stacking energy: -230.918 Base-Backbone interact. energy: -1.111 local terms energy: -281.829457 where: bonds (distance) C4'-P energy: -53.372 bonds (distance) P-C4' energy: -57.711 flat angles C4'-P-C4' energy: -64.429 flat angles P-C4'-P energy: -38.878 tors. eta vs tors. theta energy: -67.439 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: 5, replica: 4 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -706.339742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.339742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.339742 (E_RNA) where: Base-Base interactions energy: -439.015 where: short stacking energy: -218.404 Base-Backbone interact. energy: 0.592 local terms energy: -267.916876 where: bonds (distance) C4'-P energy: -59.093 bonds (distance) P-C4' energy: -54.169 flat angles C4'-P-C4' energy: -58.100 flat angles P-C4'-P energy: -41.515 tors. eta vs tors. theta energy: -55.039 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: 6, replica: 5 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -620.589132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.589132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.589132 (E_RNA) where: Base-Base interactions energy: -386.144 where: short stacking energy: -206.957 Base-Backbone interact. energy: -0.172 local terms energy: -234.273663 where: bonds (distance) C4'-P energy: -51.946 bonds (distance) P-C4' energy: -48.736 flat angles C4'-P-C4' energy: -49.954 flat angles P-C4'-P energy: -35.743 tors. eta vs tors. theta energy: -47.895 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: 10 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -462.629387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.629387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.629387 (E_RNA) where: Base-Base interactions energy: -269.322 where: short stacking energy: -153.809 Base-Backbone interact. energy: -1.077 local terms energy: -192.230114 where: bonds (distance) C4'-P energy: -51.445 bonds (distance) P-C4' energy: -60.170 flat angles C4'-P-C4' energy: -37.989 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -16.360 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: 8, replica: 3 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -453.162342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.162342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.162342 (E_RNA) where: Base-Base interactions energy: -270.500 where: short stacking energy: -148.840 Base-Backbone interact. energy: -0.586 local terms energy: -182.076349 where: bonds (distance) C4'-P energy: -49.899 bonds (distance) P-C4' energy: -43.867 flat angles C4'-P-C4' energy: -45.393 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -16.682 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: 32 Temperature: 1.300000 Total energy: -287.493491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.493491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.493491 (E_RNA) where: Base-Base interactions energy: -126.171 where: short stacking energy: -81.997 Base-Backbone interact. energy: -0.054 local terms energy: -161.268443 where: bonds (distance) C4'-P energy: -48.378 bonds (distance) P-C4' energy: -56.396 flat angles C4'-P-C4' energy: -43.695 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: 11.345 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: 10, replica: 8 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -252.638565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.638565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.638565 (E_RNA) where: Base-Base interactions energy: -90.982 where: short stacking energy: -70.809 Base-Backbone interact. energy: -2.089 local terms energy: -159.567667 where: bonds (distance) C4'-P energy: -39.009 bonds (distance) P-C4' energy: -45.783 flat angles C4'-P-C4' energy: -42.683 flat angles P-C4'-P energy: -30.882 tors. eta vs tors. theta energy: -1.211 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: 1, replica: 6 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -918.996594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.996594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.996594 (E_RNA) where: Base-Base interactions energy: -604.504 where: short stacking energy: -282.092 Base-Backbone interact. energy: -1.398 local terms energy: -313.094670 where: bonds (distance) C4'-P energy: -61.549 bonds (distance) P-C4' energy: -59.799 flat angles C4'-P-C4' energy: -65.684 flat angles P-C4'-P energy: -47.685 tors. eta vs tors. theta energy: -78.377 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: 2, replica: 1 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -868.307723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.307723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.307723 (E_RNA) where: Base-Base interactions energy: -566.786 where: short stacking energy: -277.372 Base-Backbone interact. energy: -2.148 local terms energy: -299.373505 where: bonds (distance) C4'-P energy: -63.055 bonds (distance) P-C4' energy: -51.596 flat angles C4'-P-C4' energy: -60.611 flat angles P-C4'-P energy: -42.456 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: 3, replica: 9 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -843.714702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.714702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.714702 (E_RNA) where: Base-Base interactions energy: -559.185 where: short stacking energy: -248.717 Base-Backbone interact. energy: -2.154 local terms energy: -282.374832 where: bonds (distance) C4'-P energy: -50.616 bonds (distance) P-C4' energy: -69.047 flat angles C4'-P-C4' energy: -68.055 flat angles P-C4'-P energy: -33.200 tors. eta vs tors. theta energy: -61.457 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: 4, replica: 2 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -800.270120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.270120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.270120 (E_RNA) where: Base-Base interactions energy: -530.067 where: short stacking energy: -251.314 Base-Backbone interact. energy: -2.089 local terms energy: -268.114579 where: bonds (distance) C4'-P energy: -54.153 bonds (distance) P-C4' energy: -54.701 flat angles C4'-P-C4' energy: -61.575 flat angles P-C4'-P energy: -35.567 tors. eta vs tors. theta energy: -62.118 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: 5, replica: 4 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -694.476298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.476298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.476298 (E_RNA) where: Base-Base interactions energy: -439.167 where: short stacking energy: -220.308 Base-Backbone interact. energy: -1.622 local terms energy: -253.687456 where: bonds (distance) C4'-P energy: -49.362 bonds (distance) P-C4' energy: -60.101 flat angles C4'-P-C4' energy: -55.495 flat angles P-C4'-P energy: -34.388 tors. eta vs tors. theta energy: -54.341 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: 6, replica: 5 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -616.338397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.338397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.338397 (E_RNA) where: Base-Base interactions energy: -371.568 where: short stacking energy: -166.502 Base-Backbone interact. energy: -0.696 local terms energy: -244.074625 where: bonds (distance) C4'-P energy: -59.916 bonds (distance) P-C4' energy: -61.740 flat angles C4'-P-C4' energy: -55.131 flat angles P-C4'-P energy: -43.500 tors. eta vs tors. theta energy: -23.787 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: 10 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -467.772010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.772010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.772010 (E_RNA) where: Base-Base interactions energy: -274.636 where: short stacking energy: -133.230 Base-Backbone interact. energy: -0.839 local terms energy: -192.296851 where: bonds (distance) C4'-P energy: -47.368 bonds (distance) P-C4' energy: -58.897 flat angles C4'-P-C4' energy: -48.967 flat angles P-C4'-P energy: -31.264 tors. eta vs tors. theta energy: -5.800 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: 8, replica: 3 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -441.916967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.916967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.916967 (E_RNA) where: Base-Base interactions energy: -262.802 where: short stacking energy: -130.962 Base-Backbone interact. energy: -0.726 local terms energy: -178.389563 where: bonds (distance) C4'-P energy: -42.294 bonds (distance) P-C4' energy: -51.341 flat angles C4'-P-C4' energy: -43.093 flat angles P-C4'-P energy: -27.241 tors. eta vs tors. theta energy: -14.420 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: 9, replica: 7 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -282.554362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.554362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.554362 (E_RNA) where: Base-Base interactions energy: -101.838 where: short stacking energy: -69.346 Base-Backbone interact. energy: -0.970 local terms energy: -179.746114 where: bonds (distance) C4'-P energy: -55.450 bonds (distance) P-C4' energy: -60.365 flat angles C4'-P-C4' energy: -41.924 flat angles P-C4'-P energy: -27.835 tors. eta vs tors. theta energy: 5.827 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: 8 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -313.703551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.703551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.703551 (E_RNA) where: Base-Base interactions energy: -155.564 where: short stacking energy: -81.963 Base-Backbone interact. energy: -1.408 local terms energy: -156.731881 where: bonds (distance) C4'-P energy: -43.677 bonds (distance) P-C4' energy: -55.335 flat angles C4'-P-C4' energy: -37.954 flat angles P-C4'-P energy: -32.730 tors. eta vs tors. theta energy: 12.965 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: 1, replica: 6 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -916.581153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.581153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.581153 (E_RNA) where: Base-Base interactions energy: -600.055 where: short stacking energy: -270.636 Base-Backbone interact. energy: 0.715 local terms energy: -317.241037 where: bonds (distance) C4'-P energy: -59.350 bonds (distance) P-C4' energy: -69.351 flat angles C4'-P-C4' energy: -70.637 flat angles P-C4'-P energy: -33.630 tors. eta vs tors. theta energy: -84.274 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: 2, replica: 1 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -860.305709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.305709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.305709 (E_RNA) where: Base-Base interactions energy: -561.717 where: short stacking energy: -267.530 Base-Backbone interact. energy: -2.798 local terms energy: -295.790690 where: bonds (distance) C4'-P energy: -55.731 bonds (distance) P-C4' energy: -58.860 flat angles C4'-P-C4' energy: -65.756 flat angles P-C4'-P energy: -35.667 tors. eta vs tors. theta energy: -79.777 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: 3, replica: 9 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -863.584092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.584092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.584092 (E_RNA) where: Base-Base interactions energy: -569.249 where: short stacking energy: -266.448 Base-Backbone interact. energy: -0.087 local terms energy: -294.247957 where: bonds (distance) C4'-P energy: -55.362 bonds (distance) P-C4' energy: -58.308 flat angles C4'-P-C4' energy: -64.242 flat angles P-C4'-P energy: -48.875 tors. eta vs tors. theta energy: -67.461 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: 4, replica: 2 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -828.287084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.287084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.287084 (E_RNA) where: Base-Base interactions energy: -547.441 where: short stacking energy: -264.068 Base-Backbone interact. energy: -0.909 local terms energy: -279.936788 where: bonds (distance) C4'-P energy: -54.646 bonds (distance) P-C4' energy: -66.741 flat angles C4'-P-C4' energy: -59.391 flat angles P-C4'-P energy: -30.672 tors. eta vs tors. theta energy: -68.487 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: 5, replica: 4 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -728.184194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.184194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.184194 (E_RNA) where: Base-Base interactions energy: -475.792 where: short stacking energy: -218.982 Base-Backbone interact. energy: -1.497 local terms energy: -250.894724 where: bonds (distance) C4'-P energy: -51.779 bonds (distance) P-C4' energy: -63.347 flat angles C4'-P-C4' energy: -57.108 flat angles P-C4'-P energy: -31.435 tors. eta vs tors. theta energy: -47.225 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: 6, replica: 5 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -609.476544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.476544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.476544 (E_RNA) where: Base-Base interactions energy: -368.148 where: short stacking energy: -165.591 Base-Backbone interact. energy: -2.718 local terms energy: -238.610860 where: bonds (distance) C4'-P energy: -55.233 bonds (distance) P-C4' energy: -59.534 flat angles C4'-P-C4' energy: -50.687 flat angles P-C4'-P energy: -33.114 tors. eta vs tors. theta energy: -40.043 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: 7, replica: 3 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -500.276218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.276218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.276218 (E_RNA) where: Base-Base interactions energy: -272.205 where: short stacking energy: -150.803 Base-Backbone interact. energy: -1.077 local terms energy: -226.994151 where: bonds (distance) C4'-P energy: -43.552 bonds (distance) P-C4' energy: -60.159 flat angles C4'-P-C4' energy: -55.290 flat angles P-C4'-P energy: -40.019 tors. eta vs tors. theta energy: -27.975 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: 8, replica: 10 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -446.391206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.391206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.391206 (E_RNA) where: Base-Base interactions energy: -248.011 where: short stacking energy: -121.947 Base-Backbone interact. energy: 2.449 local terms energy: -200.828754 where: bonds (distance) C4'-P energy: -55.320 bonds (distance) P-C4' energy: -48.044 flat angles C4'-P-C4' energy: -57.778 flat angles P-C4'-P energy: -32.292 tors. eta vs tors. theta energy: -7.394 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: 9, replica: 8 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -352.820913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.820913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.820913 (E_RNA) where: Base-Base interactions energy: -171.652 where: short stacking energy: -105.327 Base-Backbone interact. energy: -1.292 local terms energy: -179.877463 where: bonds (distance) C4'-P energy: -42.822 bonds (distance) P-C4' energy: -54.865 flat angles C4'-P-C4' energy: -42.375 flat angles P-C4'-P energy: -39.191 tors. eta vs tors. theta energy: -0.624 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: 10, replica: 7 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -256.875287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.875287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.875287 (E_RNA) where: Base-Base interactions energy: -106.830 where: short stacking energy: -78.896 Base-Backbone interact. energy: -0.205 local terms energy: -149.840409 where: bonds (distance) C4'-P energy: -31.417 bonds (distance) P-C4' energy: -41.139 flat angles C4'-P-C4' energy: -48.007 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -2.232 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: 1, replica: 6 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -897.778233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.778233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.778233 (E_RNA) where: Base-Base interactions energy: -577.653 where: short stacking energy: -255.496 Base-Backbone interact. energy: -2.544 local terms energy: -317.581518 where: bonds (distance) C4'-P energy: -62.003 bonds (distance) P-C4' energy: -68.399 flat angles C4'-P-C4' energy: -67.283 flat angles P-C4'-P energy: -49.047 tors. eta vs tors. theta energy: -70.850 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: 2, replica: 1 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -833.199571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.199571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.199571 (E_RNA) where: Base-Base interactions energy: -529.519 where: short stacking energy: -232.557 Base-Backbone interact. energy: -2.830 local terms energy: -300.850569 where: bonds (distance) C4'-P energy: -54.724 bonds (distance) P-C4' energy: -63.953 flat angles C4'-P-C4' energy: -67.744 flat angles P-C4'-P energy: -45.469 tors. eta vs tors. theta energy: -68.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -807.784790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.784790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.784790 (E_RNA) where: Base-Base interactions energy: -520.717 where: short stacking energy: -250.541 Base-Backbone interact. energy: -3.102 local terms energy: -283.965184 where: bonds (distance) C4'-P energy: -55.744 bonds (distance) P-C4' energy: -58.789 flat angles C4'-P-C4' energy: -69.231 flat angles P-C4'-P energy: -39.302 tors. eta vs tors. theta energy: -60.900 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: 4, replica: 2 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -801.163571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.163571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.163571 (E_RNA) where: Base-Base interactions energy: -538.438 where: short stacking energy: -242.583 Base-Backbone interact. energy: 1.147 local terms energy: -263.872335 where: bonds (distance) C4'-P energy: -45.111 bonds (distance) P-C4' energy: -54.397 flat angles C4'-P-C4' energy: -63.906 flat angles P-C4'-P energy: -39.238 tors. eta vs tors. theta energy: -61.220 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: 5, replica: 4 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -710.690164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.690164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.690164 (E_RNA) where: Base-Base interactions energy: -447.816 where: short stacking energy: -224.692 Base-Backbone interact. energy: -2.614 local terms energy: -260.260524 where: bonds (distance) C4'-P energy: -60.202 bonds (distance) P-C4' energy: -49.599 flat angles C4'-P-C4' energy: -57.207 flat angles P-C4'-P energy: -35.319 tors. eta vs tors. theta energy: -57.933 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: 6, replica: 5 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -588.778453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.778453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.778453 (E_RNA) where: Base-Base interactions energy: -351.042 where: short stacking energy: -147.727 Base-Backbone interact. energy: -1.326 local terms energy: -236.410532 where: bonds (distance) C4'-P energy: -46.648 bonds (distance) P-C4' energy: -64.912 flat angles C4'-P-C4' energy: -59.795 flat angles P-C4'-P energy: -39.394 tors. eta vs tors. theta energy: -25.661 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: 7, replica: 3 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -489.401279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.401279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.401279 (E_RNA) where: Base-Base interactions energy: -289.467 where: short stacking energy: -135.651 Base-Backbone interact. energy: 1.126 local terms energy: -201.060327 where: bonds (distance) C4'-P energy: -53.780 bonds (distance) P-C4' energy: -58.423 flat angles C4'-P-C4' energy: -45.937 flat angles P-C4'-P energy: -30.449 tors. eta vs tors. theta energy: -12.472 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: 8, replica: 10 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -453.292932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.292932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.292932 (E_RNA) where: Base-Base interactions energy: -248.528 where: short stacking energy: -123.706 Base-Backbone interact. energy: -0.989 local terms energy: -203.775314 where: bonds (distance) C4'-P energy: -53.720 bonds (distance) P-C4' energy: -56.735 flat angles C4'-P-C4' energy: -53.044 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -13.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -342.472936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.472936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.472936 (E_RNA) where: Base-Base interactions energy: -141.712 where: short stacking energy: -103.089 Base-Backbone interact. energy: -0.481 local terms energy: -200.280402 where: bonds (distance) C4'-P energy: -52.427 bonds (distance) P-C4' energy: -56.637 flat angles C4'-P-C4' energy: -49.394 flat angles P-C4'-P energy: -29.812 tors. eta vs tors. theta energy: -12.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -262.778776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.778776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.778776 (E_RNA) where: Base-Base interactions energy: -102.626 where: short stacking energy: -91.185 Base-Backbone interact. energy: 1.740 local terms energy: -161.893179 where: bonds (distance) C4'-P energy: -48.314 bonds (distance) P-C4' energy: -50.737 flat angles C4'-P-C4' energy: -50.098 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: 0.223 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: 1, replica: 1 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -879.210663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.210663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.210663 (E_RNA) where: Base-Base interactions energy: -572.883 where: short stacking energy: -245.317 Base-Backbone interact. energy: -1.392 local terms energy: -304.935461 where: bonds (distance) C4'-P energy: -60.783 bonds (distance) P-C4' energy: -64.231 flat angles C4'-P-C4' energy: -72.161 flat angles P-C4'-P energy: -41.872 tors. eta vs tors. theta energy: -65.889 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: 2, replica: 6 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -882.938971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.938971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.938971 (E_RNA) where: Base-Base interactions energy: -559.522 where: short stacking energy: -252.514 Base-Backbone interact. energy: -5.369 local terms energy: -318.048030 where: bonds (distance) C4'-P energy: -62.576 bonds (distance) P-C4' energy: -66.328 flat angles C4'-P-C4' energy: -75.303 flat angles P-C4'-P energy: -38.381 tors. eta vs tors. theta energy: -75.459 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: 3, replica: 9 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -861.021730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.021730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.021730 (E_RNA) where: Base-Base interactions energy: -558.344 where: short stacking energy: -244.612 Base-Backbone interact. energy: -0.662 local terms energy: -302.015658 where: bonds (distance) C4'-P energy: -72.301 bonds (distance) P-C4' energy: -68.148 flat angles C4'-P-C4' energy: -58.166 flat angles P-C4'-P energy: -44.649 tors. eta vs tors. theta energy: -58.752 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: 2 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -837.961871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.961871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.961871 (E_RNA) where: Base-Base interactions energy: -541.863 where: short stacking energy: -268.399 Base-Backbone interact. energy: -1.041 local terms energy: -295.057627 where: bonds (distance) C4'-P energy: -56.504 bonds (distance) P-C4' energy: -55.639 flat angles C4'-P-C4' energy: -66.082 flat angles P-C4'-P energy: -39.810 tors. eta vs tors. theta energy: -77.024 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: 5, replica: 4 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -714.428404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.428404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.428404 (E_RNA) where: Base-Base interactions energy: -440.898 where: short stacking energy: -218.211 Base-Backbone interact. energy: -2.364 local terms energy: -271.167170 where: bonds (distance) C4'-P energy: -50.386 bonds (distance) P-C4' energy: -56.211 flat angles C4'-P-C4' energy: -66.215 flat angles P-C4'-P energy: -42.761 tors. eta vs tors. theta energy: -55.594 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: 6, replica: 5 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -565.497671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.497671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.497671 (E_RNA) where: Base-Base interactions energy: -327.035 where: short stacking energy: -167.578 Base-Backbone interact. energy: -1.325 local terms energy: -237.138062 where: bonds (distance) C4'-P energy: -51.742 bonds (distance) P-C4' energy: -43.882 flat angles C4'-P-C4' energy: -63.886 flat angles P-C4'-P energy: -44.609 tors. eta vs tors. theta energy: -33.020 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: 7, replica: 3 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -499.144555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.144555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.144555 (E_RNA) where: Base-Base interactions energy: -273.633 where: short stacking energy: -153.835 Base-Backbone interact. energy: -0.002 local terms energy: -225.509881 where: bonds (distance) C4'-P energy: -52.745 bonds (distance) P-C4' energy: -51.609 flat angles C4'-P-C4' energy: -48.550 flat angles P-C4'-P energy: -37.407 tors. eta vs tors. theta energy: -35.199 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: 8, replica: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -428.627480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.627480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.627480 (E_RNA) where: Base-Base interactions energy: -254.141 where: short stacking energy: -128.318 Base-Backbone interact. energy: -0.910 local terms energy: -173.576946 where: bonds (distance) C4'-P energy: -46.378 bonds (distance) P-C4' energy: -46.305 flat angles C4'-P-C4' energy: -52.501 flat angles P-C4'-P energy: -28.892 tors. eta vs tors. theta energy: 0.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -299.095702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.095702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.095702 (E_RNA) where: Base-Base interactions energy: -147.912 where: short stacking energy: -96.236 Base-Backbone interact. energy: 1.362 local terms energy: -152.546392 where: bonds (distance) C4'-P energy: -57.545 bonds (distance) P-C4' energy: -32.772 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -36.793 tors. eta vs tors. theta energy: 6.315 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: 10, replica: 7 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -257.605362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.605362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.605362 (E_RNA) where: Base-Base interactions energy: -116.318 where: short stacking energy: -94.102 Base-Backbone interact. energy: -1.932 local terms energy: -139.355498 where: bonds (distance) C4'-P energy: -33.718 bonds (distance) P-C4' energy: -46.457 flat angles C4'-P-C4' energy: -47.958 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: 10.093 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: 1, replica: 1 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -897.016554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.016554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.016554 (E_RNA) where: Base-Base interactions energy: -591.491 where: short stacking energy: -250.110 Base-Backbone interact. energy: -1.584 local terms energy: -303.940603 where: bonds (distance) C4'-P energy: -58.688 bonds (distance) P-C4' energy: -57.294 flat angles C4'-P-C4' energy: -68.339 flat angles P-C4'-P energy: -47.052 tors. eta vs tors. theta energy: -72.568 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: 37 Temperature: 0.950000 Total energy: -859.747409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.747409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.747409 (E_RNA) where: Base-Base interactions energy: -556.815 where: short stacking energy: -242.838 Base-Backbone interact. energy: -1.645 local terms energy: -301.287844 where: bonds (distance) C4'-P energy: -66.288 bonds (distance) P-C4' energy: -56.538 flat angles C4'-P-C4' energy: -66.169 flat angles P-C4'-P energy: -40.045 tors. eta vs tors. theta energy: -72.248 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: 6 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -872.309568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.309568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.309568 (E_RNA) where: Base-Base interactions energy: -588.842 where: short stacking energy: -285.805 Base-Backbone interact. energy: -2.425 local terms energy: -281.043106 where: bonds (distance) C4'-P energy: -47.316 bonds (distance) P-C4' energy: -59.665 flat angles C4'-P-C4' energy: -58.093 flat angles P-C4'-P energy: -39.012 tors. eta vs tors. theta energy: -76.957 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: 4, replica: 2 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -824.492978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.492978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.492978 (E_RNA) where: Base-Base interactions energy: -547.639 where: short stacking energy: -267.624 Base-Backbone interact. energy: 6.261 local terms energy: -283.115111 where: bonds (distance) C4'-P energy: -53.174 bonds (distance) P-C4' energy: -51.845 flat angles C4'-P-C4' energy: -70.324 flat angles P-C4'-P energy: -38.842 tors. eta vs tors. theta energy: -68.930 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: 5, replica: 4 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -702.905887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.905887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.905887 (E_RNA) where: Base-Base interactions energy: -458.705 where: short stacking energy: -214.143 Base-Backbone interact. energy: 0.264 local terms energy: -244.464661 where: bonds (distance) C4'-P energy: -55.523 bonds (distance) P-C4' energy: -55.188 flat angles C4'-P-C4' energy: -53.861 flat angles P-C4'-P energy: -32.660 tors. eta vs tors. theta energy: -47.232 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: 6, replica: 5 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -580.816846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.816846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.816846 (E_RNA) where: Base-Base interactions energy: -342.527 where: short stacking energy: -181.499 Base-Backbone interact. energy: -2.690 local terms energy: -235.599714 where: bonds (distance) C4'-P energy: -46.800 bonds (distance) P-C4' energy: -48.873 flat angles C4'-P-C4' energy: -61.135 flat angles P-C4'-P energy: -35.250 tors. eta vs tors. theta energy: -43.542 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: 7, replica: 3 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -530.708380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.708380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.708380 (E_RNA) where: Base-Base interactions energy: -306.405 where: short stacking energy: -153.634 Base-Backbone interact. energy: -1.809 local terms energy: -222.494304 where: bonds (distance) C4'-P energy: -53.211 bonds (distance) P-C4' energy: -57.861 flat angles C4'-P-C4' energy: -50.677 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -37.864 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: 8, replica: 10 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -475.448086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.448086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.448086 (E_RNA) where: Base-Base interactions energy: -277.517 where: short stacking energy: -121.721 Base-Backbone interact. energy: -1.747 local terms energy: -196.183811 where: bonds (distance) C4'-P energy: -49.250 bonds (distance) P-C4' energy: -57.365 flat angles C4'-P-C4' energy: -40.025 flat angles P-C4'-P energy: -29.633 tors. eta vs tors. theta energy: -19.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -309.393914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.393914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.393914 (E_RNA) where: Base-Base interactions energy: -133.957 where: short stacking energy: -91.843 Base-Backbone interact. energy: -1.166 local terms energy: -174.270696 where: bonds (distance) C4'-P energy: -53.925 bonds (distance) P-C4' energy: -56.489 flat angles C4'-P-C4' energy: -48.429 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: 10.725 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: 10, replica: 7 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -249.179925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.179925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.179925 (E_RNA) where: Base-Base interactions energy: -88.458 where: short stacking energy: -67.318 Base-Backbone interact. energy: -0.488 local terms energy: -160.233710 where: bonds (distance) C4'-P energy: -42.363 bonds (distance) P-C4' energy: -61.263 flat angles C4'-P-C4' energy: -44.877 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: 14.381 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: 1, replica: 1 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -907.355681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.355681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.355681 (E_RNA) where: Base-Base interactions energy: -587.739 where: short stacking energy: -235.631 Base-Backbone interact. energy: -0.809 local terms energy: -318.807992 where: bonds (distance) C4'-P energy: -71.394 bonds (distance) P-C4' energy: -70.156 flat angles C4'-P-C4' energy: -63.586 flat angles P-C4'-P energy: -45.860 tors. eta vs tors. theta energy: -67.812 Dist. restrs. and SS energy: 0.000 (S_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: 38 Temperature: 0.950000 Total energy: -852.139699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.139699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.139699 (E_RNA) where: Base-Base interactions energy: -570.621 where: short stacking energy: -266.638 Base-Backbone interact. energy: -0.489 local terms energy: -281.029889 where: bonds (distance) C4'-P energy: -64.108 bonds (distance) P-C4' energy: -55.388 flat angles C4'-P-C4' energy: -59.531 flat angles P-C4'-P energy: -32.705 tors. eta vs tors. theta energy: -69.297 Dist. restrs. and SS energy: 0.000 (S_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: 38 Temperature: 1.000000 Total energy: -863.123449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.123449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.123449 (E_RNA) where: Base-Base interactions energy: -578.347 where: short stacking energy: -262.065 Base-Backbone interact. energy: -2.028 local terms energy: -282.748515 where: bonds (distance) C4'-P energy: -50.658 bonds (distance) P-C4' energy: -62.997 flat angles C4'-P-C4' energy: -56.759 flat angles P-C4'-P energy: -33.518 tors. eta vs tors. theta energy: -78.816 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: 4, replica: 2 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -826.888474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.888474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.888474 (E_RNA) where: Base-Base interactions energy: -558.122 where: short stacking energy: -258.987 Base-Backbone interact. energy: 1.072 local terms energy: -269.838719 where: bonds (distance) C4'-P energy: -58.881 bonds (distance) P-C4' energy: -60.830 flat angles C4'-P-C4' energy: -63.491 flat angles P-C4'-P energy: -30.450 tors. eta vs tors. theta energy: -56.186 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: 5, replica: 4 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -719.783632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.783632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.783632 (E_RNA) where: Base-Base interactions energy: -464.520 where: short stacking energy: -227.184 Base-Backbone interact. energy: 1.632 local terms energy: -256.895482 where: bonds (distance) C4'-P energy: -51.357 bonds (distance) P-C4' energy: -44.745 flat angles C4'-P-C4' energy: -61.558 flat angles P-C4'-P energy: -37.525 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: 6, replica: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -634.072572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.072572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.072572 (E_RNA) where: Base-Base interactions energy: -390.604 where: short stacking energy: -170.894 Base-Backbone interact. energy: -1.576 local terms energy: -241.892607 where: bonds (distance) C4'-P energy: -50.871 bonds (distance) P-C4' energy: -53.884 flat angles C4'-P-C4' energy: -60.573 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -56.404 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: 7, replica: 10 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -476.067405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.067405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.067405 (E_RNA) where: Base-Base interactions energy: -281.807 where: short stacking energy: -142.720 Base-Backbone interact. energy: -0.681 local terms energy: -193.579925 where: bonds (distance) C4'-P energy: -50.349 bonds (distance) P-C4' energy: -57.575 flat angles C4'-P-C4' energy: -52.266 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -8.217 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: 8, replica: 3 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -484.254032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.254032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.254032 (E_RNA) where: Base-Base interactions energy: -286.323 where: short stacking energy: -161.464 Base-Backbone interact. energy: 3.179 local terms energy: -201.109450 where: bonds (distance) C4'-P energy: -56.203 bonds (distance) P-C4' energy: -56.183 flat angles C4'-P-C4' energy: -44.811 flat angles P-C4'-P energy: -32.022 tors. eta vs tors. theta energy: -11.891 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: 9, replica: 8 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -370.590669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.590669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.590669 (E_RNA) where: Base-Base interactions energy: -171.535 where: short stacking energy: -99.327 Base-Backbone interact. energy: -2.794 local terms energy: -196.261639 where: bonds (distance) C4'-P energy: -39.988 bonds (distance) P-C4' energy: -59.630 flat angles C4'-P-C4' energy: -48.498 flat angles P-C4'-P energy: -41.276 tors. eta vs tors. theta energy: -6.869 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: 7 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -262.134377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.134377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.134377 (E_RNA) where: Base-Base interactions energy: -94.470 where: short stacking energy: -67.633 Base-Backbone interact. energy: -2.141 local terms energy: -165.523452 where: bonds (distance) C4'-P energy: -40.731 bonds (distance) P-C4' energy: -54.329 flat angles C4'-P-C4' energy: -46.606 flat angles P-C4'-P energy: -29.169 tors. eta vs tors. theta energy: 5.311 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: 1, replica: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -875.706189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.706189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.706189 (E_RNA) where: Base-Base interactions energy: -552.527 where: short stacking energy: -253.523 Base-Backbone interact. energy: -2.332 local terms energy: -320.847099 where: bonds (distance) C4'-P energy: -59.834 bonds (distance) P-C4' energy: -66.177 flat angles C4'-P-C4' energy: -64.355 flat angles P-C4'-P energy: -50.300 tors. eta vs tors. theta energy: -80.181 Dist. restrs. and SS energy: 0.000 (S_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: 39 Temperature: 0.950000 Total energy: -889.947136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.947136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.947136 (E_RNA) where: Base-Base interactions energy: -590.610 where: short stacking energy: -269.827 Base-Backbone interact. energy: -0.568 local terms energy: -298.769534 where: bonds (distance) C4'-P energy: -62.836 bonds (distance) P-C4' energy: -55.715 flat angles C4'-P-C4' energy: -65.582 flat angles P-C4'-P energy: -37.411 tors. eta vs tors. theta energy: -77.225 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: 9 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -847.150762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.150762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.150762 (E_RNA) where: Base-Base interactions energy: -572.939 where: short stacking energy: -251.109 Base-Backbone interact. energy: -2.510 local terms energy: -271.701516 where: bonds (distance) C4'-P energy: -54.195 bonds (distance) P-C4' energy: -60.982 flat angles C4'-P-C4' energy: -62.316 flat angles P-C4'-P energy: -34.398 tors. eta vs tors. theta energy: -59.811 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: 4, replica: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -840.193075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.193075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.193075 (E_RNA) where: Base-Base interactions energy: -565.655 where: short stacking energy: -264.655 Base-Backbone interact. energy: -0.323 local terms energy: -274.215135 where: bonds (distance) C4'-P energy: -59.799 bonds (distance) P-C4' energy: -49.550 flat angles C4'-P-C4' energy: -58.519 flat angles P-C4'-P energy: -39.927 tors. eta vs tors. theta energy: -66.421 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: 5, replica: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -725.137654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.137654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.137654 (E_RNA) where: Base-Base interactions energy: -456.025 where: short stacking energy: -218.784 Base-Backbone interact. energy: 1.086 local terms energy: -270.198115 where: bonds (distance) C4'-P energy: -64.649 bonds (distance) P-C4' energy: -57.871 flat angles C4'-P-C4' energy: -57.399 flat angles P-C4'-P energy: -38.936 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: 5 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -666.938951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.938951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.938951 (E_RNA) where: Base-Base interactions energy: -423.042 where: short stacking energy: -212.263 Base-Backbone interact. energy: -0.462 local terms energy: -243.434815 where: bonds (distance) C4'-P energy: -47.632 bonds (distance) P-C4' energy: -54.570 flat angles C4'-P-C4' energy: -59.498 flat angles P-C4'-P energy: -41.044 tors. eta vs tors. theta energy: -40.691 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: 7, replica: 10 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -481.813948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.813948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.813948 (E_RNA) where: Base-Base interactions energy: -296.077 where: short stacking energy: -156.379 Base-Backbone interact. energy: -0.653 local terms energy: -185.084491 where: bonds (distance) C4'-P energy: -52.377 bonds (distance) P-C4' energy: -39.468 flat angles C4'-P-C4' energy: -47.429 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -28.069 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: 8 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -429.494213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.494213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.494213 (E_RNA) where: Base-Base interactions energy: -222.242 where: short stacking energy: -116.898 Base-Backbone interact. energy: -0.214 local terms energy: -207.038970 where: bonds (distance) C4'-P energy: -40.807 bonds (distance) P-C4' energy: -64.233 flat angles C4'-P-C4' energy: -60.987 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -16.053 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: 9, replica: 3 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -438.180025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.180025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.180025 (E_RNA) where: Base-Base interactions energy: -250.341 where: short stacking energy: -134.465 Base-Backbone interact. energy: 1.395 local terms energy: -189.234480 where: bonds (distance) C4'-P energy: -42.883 bonds (distance) P-C4' energy: -54.304 flat angles C4'-P-C4' energy: -41.194 flat angles P-C4'-P energy: -33.722 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: 7 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -246.531131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.531131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.531131 (E_RNA) where: Base-Base interactions energy: -79.888 where: short stacking energy: -73.948 Base-Backbone interact. energy: -2.414 local terms energy: -164.228746 where: bonds (distance) C4'-P energy: -46.994 bonds (distance) P-C4' energy: -51.591 flat angles C4'-P-C4' energy: -40.286 flat angles P-C4'-P energy: -36.705 tors. eta vs tors. theta energy: 11.347 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: 6 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -920.199778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.199778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.199778 (E_RNA) where: Base-Base interactions energy: -601.780 where: short stacking energy: -288.819 Base-Backbone interact. energy: 0.878 local terms energy: -319.298018 where: bonds (distance) C4'-P energy: -61.660 bonds (distance) P-C4' energy: -68.651 flat angles C4'-P-C4' energy: -59.944 flat angles P-C4'-P energy: -40.147 tors. eta vs tors. theta energy: -88.896 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: 2, replica: 1 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -873.478560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.478560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.478560 (E_RNA) where: Base-Base interactions energy: -576.658 where: short stacking energy: -255.298 Base-Backbone interact. energy: -1.988 local terms energy: -294.832742 where: bonds (distance) C4'-P energy: -61.948 bonds (distance) P-C4' energy: -59.797 flat angles C4'-P-C4' energy: -65.770 flat angles P-C4'-P energy: -41.626 tors. eta vs tors. theta energy: -65.691 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: 2 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -854.233399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.233399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.233399 (E_RNA) where: Base-Base interactions energy: -566.756 where: short stacking energy: -268.291 Base-Backbone interact. energy: -0.152 local terms energy: -287.325387 where: bonds (distance) C4'-P energy: -54.374 bonds (distance) P-C4' energy: -56.563 flat angles C4'-P-C4' energy: -68.617 flat angles P-C4'-P energy: -40.237 tors. eta vs tors. theta energy: -67.535 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: 4, replica: 9 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -824.300266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.300266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.300266 (E_RNA) where: Base-Base interactions energy: -538.722 where: short stacking energy: -237.131 Base-Backbone interact. energy: -2.234 local terms energy: -283.344432 where: bonds (distance) C4'-P energy: -63.191 bonds (distance) P-C4' energy: -55.191 flat angles C4'-P-C4' energy: -62.922 flat angles P-C4'-P energy: -37.150 tors. eta vs tors. theta energy: -64.890 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: 4 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -736.377615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.377615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.377615 (E_RNA) where: Base-Base interactions energy: -472.219 where: short stacking energy: -211.699 Base-Backbone interact. energy: -2.295 local terms energy: -261.863396 where: bonds (distance) C4'-P energy: -62.218 bonds (distance) P-C4' energy: -61.939 flat angles C4'-P-C4' energy: -59.060 flat angles P-C4'-P energy: -31.092 tors. eta vs tors. theta energy: -47.555 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: 6, replica: 5 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -643.678095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.678095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.678095 (E_RNA) where: Base-Base interactions energy: -390.388 where: short stacking energy: -185.680 Base-Backbone interact. energy: -1.163 local terms energy: -252.127570 where: bonds (distance) C4'-P energy: -57.934 bonds (distance) P-C4' energy: -59.233 flat angles C4'-P-C4' energy: -61.535 flat angles P-C4'-P energy: -28.350 tors. eta vs tors. theta energy: -45.076 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: 7, replica: 10 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -480.460465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.460465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.460465 (E_RNA) where: Base-Base interactions energy: -263.045 where: short stacking energy: -136.132 Base-Backbone interact. energy: 1.675 local terms energy: -219.090692 where: bonds (distance) C4'-P energy: -60.207 bonds (distance) P-C4' energy: -52.013 flat angles C4'-P-C4' energy: -55.128 flat angles P-C4'-P energy: -37.926 tors. eta vs tors. theta energy: -13.817 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: 8, replica: 8 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -442.199162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.199162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.199162 (E_RNA) where: Base-Base interactions energy: -266.292 where: short stacking energy: -117.441 Base-Backbone interact. energy: -0.255 local terms energy: -175.651935 where: bonds (distance) C4'-P energy: -48.929 bonds (distance) P-C4' energy: -49.352 flat angles C4'-P-C4' energy: -45.724 flat angles P-C4'-P energy: -29.452 tors. eta vs tors. theta energy: -2.195 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: 9, replica: 3 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -449.885375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.885375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.885375 (E_RNA) where: Base-Base interactions energy: -249.129 where: short stacking energy: -147.366 Base-Backbone interact. energy: 2.613 local terms energy: -203.369956 where: bonds (distance) C4'-P energy: -54.526 bonds (distance) P-C4' energy: -56.830 flat angles C4'-P-C4' energy: -44.720 flat angles P-C4'-P energy: -30.851 tors. eta vs tors. theta energy: -16.443 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: 10, replica: 7 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -264.716350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.716350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.716350 (E_RNA) where: Base-Base interactions energy: -93.115 where: short stacking energy: -75.789 Base-Backbone interact. energy: -0.048 local terms energy: -171.553486 where: bonds (distance) C4'-P energy: -57.261 bonds (distance) P-C4' energy: -50.578 flat angles C4'-P-C4' energy: -38.732 flat angles P-C4'-P energy: -36.133 tors. eta vs tors. theta energy: 11.151 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: 1, replica: 6 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -929.322805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.322805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.322805 (E_RNA) where: Base-Base interactions energy: -608.534 where: short stacking energy: -285.514 Base-Backbone interact. energy: -0.221 local terms energy: -320.567318 where: bonds (distance) C4'-P energy: -61.887 bonds (distance) P-C4' energy: -56.356 flat angles C4'-P-C4' energy: -69.100 flat angles P-C4'-P energy: -47.400 tors. eta vs tors. theta energy: -85.824 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: 2, replica: 1 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -895.177627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.177627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.177627 (E_RNA) where: Base-Base interactions energy: -589.061 where: short stacking energy: -272.481 Base-Backbone interact. energy: -1.530 local terms energy: -304.586528 where: bonds (distance) C4'-P energy: -68.111 bonds (distance) P-C4' energy: -55.172 flat angles C4'-P-C4' energy: -60.581 flat angles P-C4'-P energy: -43.918 tors. eta vs tors. theta energy: -76.804 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: 3, replica: 2 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -841.315894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.315894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.315894 (E_RNA) where: Base-Base interactions energy: -539.407 where: short stacking energy: -237.956 Base-Backbone interact. energy: -1.043 local terms energy: -300.865892 where: bonds (distance) C4'-P energy: -61.664 bonds (distance) P-C4' energy: -68.602 flat angles C4'-P-C4' energy: -55.866 flat angles P-C4'-P energy: -51.066 tors. eta vs tors. theta energy: -63.668 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: 9 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -827.762067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.762067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.762067 (E_RNA) where: Base-Base interactions energy: -549.078 where: short stacking energy: -226.860 Base-Backbone interact. energy: -1.313 local terms energy: -277.371003 where: bonds (distance) C4'-P energy: -60.586 bonds (distance) P-C4' energy: -52.893 flat angles C4'-P-C4' energy: -65.660 flat angles P-C4'-P energy: -37.793 tors. eta vs tors. theta energy: -60.439 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: 5, replica: 4 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -727.541669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.541669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.541669 (E_RNA) where: Base-Base interactions energy: -471.133 where: short stacking energy: -223.920 Base-Backbone interact. energy: -1.703 local terms energy: -254.705453 where: bonds (distance) C4'-P energy: -55.493 bonds (distance) P-C4' energy: -54.816 flat angles C4'-P-C4' energy: -52.890 flat angles P-C4'-P energy: -37.092 tors. eta vs tors. theta energy: -54.414 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: 6, replica: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -587.815598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.815598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.815598 (E_RNA) where: Base-Base interactions energy: -337.591 where: short stacking energy: -165.440 Base-Backbone interact. energy: -0.886 local terms energy: -249.339206 where: bonds (distance) C4'-P energy: -55.362 bonds (distance) P-C4' energy: -62.994 flat angles C4'-P-C4' energy: -55.283 flat angles P-C4'-P energy: -40.825 tors. eta vs tors. theta energy: -34.875 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: 41 Temperature: 1.200000 Total energy: -490.220176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.220176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.220176 (E_RNA) where: Base-Base interactions energy: -263.897 where: short stacking energy: -149.712 Base-Backbone interact. energy: -2.574 local terms energy: -223.748829 where: bonds (distance) C4'-P energy: -50.887 bonds (distance) P-C4' energy: -58.487 flat angles C4'-P-C4' energy: -45.042 flat angles P-C4'-P energy: -45.915 tors. eta vs tors. theta energy: -23.418 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: 8, replica: 3 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -469.340678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.340678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.340678 (E_RNA) where: Base-Base interactions energy: -302.808 where: short stacking energy: -138.992 Base-Backbone interact. energy: -1.346 local terms energy: -165.186706 where: bonds (distance) C4'-P energy: -33.831 bonds (distance) P-C4' energy: -56.654 flat angles C4'-P-C4' energy: -43.533 flat angles P-C4'-P energy: -32.263 tors. eta vs tors. theta energy: 1.094 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: 9, replica: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -460.065729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.065729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.065729 (E_RNA) where: Base-Base interactions energy: -238.074 where: short stacking energy: -131.469 Base-Backbone interact. energy: -3.318 local terms energy: -218.673824 where: bonds (distance) C4'-P energy: -48.726 bonds (distance) P-C4' energy: -52.007 flat angles C4'-P-C4' energy: -58.052 flat angles P-C4'-P energy: -39.339 tors. eta vs tors. theta energy: -20.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -240.077658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.077658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.077658 (E_RNA) where: Base-Base interactions energy: -83.179 where: short stacking energy: -64.859 Base-Backbone interact. energy: 2.650 local terms energy: -159.548052 where: bonds (distance) C4'-P energy: -50.022 bonds (distance) P-C4' energy: -36.837 flat angles C4'-P-C4' energy: -58.078 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: 9.294 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: 1, replica: 6 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -932.735763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.735763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.735763 (E_RNA) where: Base-Base interactions energy: -616.752 where: short stacking energy: -299.531 Base-Backbone interact. energy: 0.622 local terms energy: -316.605982 where: bonds (distance) C4'-P energy: -56.224 bonds (distance) P-C4' energy: -60.385 flat angles C4'-P-C4' energy: -66.341 flat angles P-C4'-P energy: -48.697 tors. eta vs tors. theta energy: -84.958 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: 2, replica: 1 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -884.703359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.703359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.703359 (E_RNA) where: Base-Base interactions energy: -588.946 where: short stacking energy: -253.429 Base-Backbone interact. energy: -2.541 local terms energy: -293.216955 where: bonds (distance) C4'-P energy: -49.175 bonds (distance) P-C4' energy: -60.332 flat angles C4'-P-C4' energy: -72.133 flat angles P-C4'-P energy: -44.624 tors. eta vs tors. theta energy: -66.953 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: 3, replica: 2 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -854.412995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.412995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.412995 (E_RNA) where: Base-Base interactions energy: -553.167 where: short stacking energy: -258.163 Base-Backbone interact. energy: -1.813 local terms energy: -299.432382 where: bonds (distance) C4'-P energy: -62.392 bonds (distance) P-C4' energy: -65.022 flat angles C4'-P-C4' energy: -58.720 flat angles P-C4'-P energy: -40.989 tors. eta vs tors. theta energy: -72.309 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: 4, replica: 9 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -802.937086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.937086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.937086 (E_RNA) where: Base-Base interactions energy: -529.814 where: short stacking energy: -242.223 Base-Backbone interact. energy: -1.698 local terms energy: -271.424941 where: bonds (distance) C4'-P energy: -47.367 bonds (distance) P-C4' energy: -53.143 flat angles C4'-P-C4' energy: -67.373 flat angles P-C4'-P energy: -42.022 tors. eta vs tors. theta energy: -61.521 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: 5, replica: 4 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -698.432287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.432287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.432287 (E_RNA) where: Base-Base interactions energy: -459.929 where: short stacking energy: -210.106 Base-Backbone interact. energy: 0.727 local terms energy: -239.230191 where: bonds (distance) C4'-P energy: -49.954 bonds (distance) P-C4' energy: -46.935 flat angles C4'-P-C4' energy: -48.335 flat angles P-C4'-P energy: -46.824 tors. eta vs tors. theta energy: -47.183 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: 6, replica: 5 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -627.253557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.253557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.253557 (E_RNA) where: Base-Base interactions energy: -401.182 where: short stacking energy: -190.825 Base-Backbone interact. energy: -1.140 local terms energy: -224.931914 where: bonds (distance) C4'-P energy: -46.191 bonds (distance) P-C4' energy: -64.658 flat angles C4'-P-C4' energy: -45.893 flat angles P-C4'-P energy: -28.992 tors. eta vs tors. theta energy: -39.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -505.586432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.586432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.586432 (E_RNA) where: Base-Base interactions energy: -297.042 where: short stacking energy: -172.084 Base-Backbone interact. energy: 3.150 local terms energy: -211.695150 where: bonds (distance) C4'-P energy: -43.697 bonds (distance) P-C4' energy: -54.156 flat angles C4'-P-C4' energy: -54.178 flat angles P-C4'-P energy: -30.855 tors. eta vs tors. theta energy: -28.809 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: 8, replica: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -471.130042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.130042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.130042 (E_RNA) where: Base-Base interactions energy: -257.612 where: short stacking energy: -160.165 Base-Backbone interact. energy: -0.758 local terms energy: -212.760092 where: bonds (distance) C4'-P energy: -51.937 bonds (distance) P-C4' energy: -45.958 flat angles C4'-P-C4' energy: -46.221 flat angles P-C4'-P energy: -36.040 tors. eta vs tors. theta energy: -32.605 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: 9, replica: 8 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -431.142199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.142199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.142199 (E_RNA) where: Base-Base interactions energy: -237.895 where: short stacking energy: -133.605 Base-Backbone interact. energy: -1.094 local terms energy: -192.153181 where: bonds (distance) C4'-P energy: -46.048 bonds (distance) P-C4' energy: -49.994 flat angles C4'-P-C4' energy: -44.630 flat angles P-C4'-P energy: -31.680 tors. eta vs tors. theta energy: -19.801 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: 10, replica: 7 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -259.851094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.851094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.851094 (E_RNA) where: Base-Base interactions energy: -82.384 where: short stacking energy: -67.415 Base-Backbone interact. energy: -0.741 local terms energy: -176.726014 where: bonds (distance) C4'-P energy: -58.752 bonds (distance) P-C4' energy: -53.013 flat angles C4'-P-C4' energy: -44.136 flat angles P-C4'-P energy: -29.217 tors. eta vs tors. theta energy: 8.392 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: 1, replica: 6 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -958.001023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.001023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.001023 (E_RNA) where: Base-Base interactions energy: -631.148 where: short stacking energy: -295.606 Base-Backbone interact. energy: -0.786 local terms energy: -326.067170 where: bonds (distance) C4'-P energy: -64.394 bonds (distance) P-C4' energy: -62.549 flat angles C4'-P-C4' energy: -66.233 flat angles P-C4'-P energy: -49.205 tors. eta vs tors. theta energy: -83.686 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: 2, replica: 1 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -872.543832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.543832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.543832 (E_RNA) where: Base-Base interactions energy: -580.613 where: short stacking energy: -238.137 Base-Backbone interact. energy: -2.812 local terms energy: -289.118913 where: bonds (distance) C4'-P energy: -62.477 bonds (distance) P-C4' energy: -55.666 flat angles C4'-P-C4' energy: -63.004 flat angles P-C4'-P energy: -40.167 tors. eta vs tors. theta energy: -67.805 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: 3, replica: 2 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -854.679557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.679557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.679557 (E_RNA) where: Base-Base interactions energy: -576.463 where: short stacking energy: -269.798 Base-Backbone interact. energy: -0.661 local terms energy: -277.556042 where: bonds (distance) C4'-P energy: -46.361 bonds (distance) P-C4' energy: -63.462 flat angles C4'-P-C4' energy: -63.765 flat angles P-C4'-P energy: -41.156 tors. eta vs tors. theta energy: -62.813 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: 4, replica: 9 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -828.187222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.187222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.187222 (E_RNA) where: Base-Base interactions energy: -565.983 where: short stacking energy: -242.947 Base-Backbone interact. energy: 0.294 local terms energy: -262.498112 where: bonds (distance) C4'-P energy: -50.447 bonds (distance) P-C4' energy: -58.568 flat angles C4'-P-C4' energy: -52.398 flat angles P-C4'-P energy: -42.418 tors. eta vs tors. theta energy: -58.666 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: 5, replica: 4 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -708.290243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.290243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.290243 (E_RNA) where: Base-Base interactions energy: -439.079 where: short stacking energy: -227.030 Base-Backbone interact. energy: -1.753 local terms energy: -267.457448 where: bonds (distance) C4'-P energy: -50.869 bonds (distance) P-C4' energy: -58.024 flat angles C4'-P-C4' energy: -63.261 flat angles P-C4'-P energy: -36.383 tors. eta vs tors. theta energy: -58.921 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: 6, replica: 5 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -610.310465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.310465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.310465 (E_RNA) where: Base-Base interactions energy: -366.944 where: short stacking energy: -178.377 Base-Backbone interact. energy: -0.790 local terms energy: -242.576326 where: bonds (distance) C4'-P energy: -49.226 bonds (distance) P-C4' energy: -49.220 flat angles C4'-P-C4' energy: -59.854 flat angles P-C4'-P energy: -36.092 tors. eta vs tors. theta energy: -48.185 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: 3 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -530.814993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.814993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.814993 (E_RNA) where: Base-Base interactions energy: -311.642 where: short stacking energy: -171.440 Base-Backbone interact. energy: 0.752 local terms energy: -219.924531 where: bonds (distance) C4'-P energy: -47.951 bonds (distance) P-C4' energy: -63.979 flat angles C4'-P-C4' energy: -50.486 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -33.304 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: 8, replica: 8 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -494.690180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.690180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.690180 (E_RNA) where: Base-Base interactions energy: -289.831 where: short stacking energy: -143.288 Base-Backbone interact. energy: 0.665 local terms energy: -205.523723 where: bonds (distance) C4'-P energy: -39.205 bonds (distance) P-C4' energy: -56.449 flat angles C4'-P-C4' energy: -41.355 flat angles P-C4'-P energy: -45.603 tors. eta vs tors. theta energy: -22.912 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: 9, replica: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -437.134972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.134972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.134972 (E_RNA) where: Base-Base interactions energy: -233.997 where: short stacking energy: -120.432 Base-Backbone interact. energy: -1.758 local terms energy: -201.380422 where: bonds (distance) C4'-P energy: -52.849 bonds (distance) P-C4' energy: -52.338 flat angles C4'-P-C4' energy: -56.831 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -15.193 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: 10, replica: 7 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -295.667210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.667210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.667210 (E_RNA) where: Base-Base interactions energy: -127.151 where: short stacking energy: -109.065 Base-Backbone interact. energy: -0.937 local terms energy: -167.579937 where: bonds (distance) C4'-P energy: -37.564 bonds (distance) P-C4' energy: -40.380 flat angles C4'-P-C4' energy: -52.010 flat angles P-C4'-P energy: -28.989 tors. eta vs tors. theta energy: -8.637 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: 1, replica: 6 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -996.736876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.736876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.736876 (E_RNA) where: Base-Base interactions energy: -647.034 where: short stacking energy: -304.169 Base-Backbone interact. energy: -0.682 local terms energy: -349.020827 where: bonds (distance) C4'-P energy: -56.033 bonds (distance) P-C4' energy: -74.075 flat angles C4'-P-C4' energy: -70.874 flat angles P-C4'-P energy: -52.235 tors. eta vs tors. theta energy: -95.804 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: 2, replica: 1 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -872.703148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.703148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.703148 (E_RNA) where: Base-Base interactions energy: -579.431 where: short stacking energy: -257.969 Base-Backbone interact. energy: -3.569 local terms energy: -289.702991 where: bonds (distance) C4'-P energy: -57.977 bonds (distance) P-C4' energy: -59.306 flat angles C4'-P-C4' energy: -64.045 flat angles P-C4'-P energy: -38.931 tors. eta vs tors. theta energy: -69.444 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: 3, replica: 9 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -877.322101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.322101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.322101 (E_RNA) where: Base-Base interactions energy: -606.298 where: short stacking energy: -261.701 Base-Backbone interact. energy: 1.697 local terms energy: -272.720154 where: bonds (distance) C4'-P energy: -42.453 bonds (distance) P-C4' energy: -59.327 flat angles C4'-P-C4' energy: -64.043 flat angles P-C4'-P energy: -39.994 tors. eta vs tors. theta energy: -66.904 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: 4, replica: 2 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -844.979909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.979909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.979909 (E_RNA) where: Base-Base interactions energy: -553.530 where: short stacking energy: -275.385 Base-Backbone interact. energy: -1.422 local terms energy: -290.028134 where: bonds (distance) C4'-P energy: -52.191 bonds (distance) P-C4' energy: -54.021 flat angles C4'-P-C4' energy: -66.026 flat angles P-C4'-P energy: -43.954 tors. eta vs tors. theta energy: -73.836 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: 5, replica: 4 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -681.171384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.171384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.171384 (E_RNA) where: Base-Base interactions energy: -434.003 where: short stacking energy: -210.876 Base-Backbone interact. energy: 1.451 local terms energy: -248.619191 where: bonds (distance) C4'-P energy: -56.827 bonds (distance) P-C4' energy: -51.483 flat angles C4'-P-C4' energy: -63.000 flat angles P-C4'-P energy: -34.908 tors. eta vs tors. theta energy: -42.401 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: 6, replica: 5 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -552.325750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.325750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.325750 (E_RNA) where: Base-Base interactions energy: -320.287 where: short stacking energy: -151.323 Base-Backbone interact. energy: -1.813 local terms energy: -230.225563 where: bonds (distance) C4'-P energy: -53.009 bonds (distance) P-C4' energy: -63.226 flat angles C4'-P-C4' energy: -55.407 flat angles P-C4'-P energy: -41.279 tors. eta vs tors. theta energy: -17.304 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: 3 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -507.085505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.085505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.085505 (E_RNA) where: Base-Base interactions energy: -299.371 where: short stacking energy: -148.234 Base-Backbone interact. energy: -3.496 local terms energy: -204.218916 where: bonds (distance) C4'-P energy: -50.084 bonds (distance) P-C4' energy: -59.424 flat angles C4'-P-C4' energy: -41.845 flat angles P-C4'-P energy: -39.263 tors. eta vs tors. theta energy: -13.604 Dist. restrs. and SS energy: 0.000 (S_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: 44 Temperature: 1.250000 Total energy: -460.847857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.847857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.847857 (E_RNA) where: Base-Base interactions energy: -272.589 where: short stacking energy: -126.868 Base-Backbone interact. energy: 0.702 local terms energy: -188.961106 where: bonds (distance) C4'-P energy: -41.565 bonds (distance) P-C4' energy: -56.828 flat angles C4'-P-C4' energy: -51.353 flat angles P-C4'-P energy: -29.756 tors. eta vs tors. theta energy: -9.459 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: 9, replica: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -448.104621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.104621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.104621 (E_RNA) where: Base-Base interactions energy: -272.493 where: short stacking energy: -127.073 Base-Backbone interact. energy: 1.604 local terms energy: -177.215102 where: bonds (distance) C4'-P energy: -52.353 bonds (distance) P-C4' energy: -48.032 flat angles C4'-P-C4' energy: -52.107 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -3.543 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: 10, replica: 7 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -272.309266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.309266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.309266 (E_RNA) where: Base-Base interactions energy: -100.030 where: short stacking energy: -93.672 Base-Backbone interact. energy: -1.136 local terms energy: -171.143001 where: bonds (distance) C4'-P energy: -53.821 bonds (distance) P-C4' energy: -50.773 flat angles C4'-P-C4' energy: -41.465 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -7.819 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: 1, replica: 6 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -998.087638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.087638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.087638 (E_RNA) where: Base-Base interactions energy: -660.265 where: short stacking energy: -308.930 Base-Backbone interact. energy: -1.408 local terms energy: -336.415076 where: bonds (distance) C4'-P energy: -63.393 bonds (distance) P-C4' energy: -59.668 flat angles C4'-P-C4' energy: -74.646 flat angles P-C4'-P energy: -47.704 tors. eta vs tors. theta energy: -91.004 Dist. restrs. and SS energy: 0.000 (S_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: 45 Temperature: 0.950000 Total energy: -911.734013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.734013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.734013 (E_RNA) where: Base-Base interactions energy: -630.474 where: short stacking energy: -255.864 Base-Backbone interact. energy: -0.903 local terms energy: -280.357138 where: bonds (distance) C4'-P energy: -61.383 bonds (distance) P-C4' energy: -49.821 flat angles C4'-P-C4' energy: -63.470 flat angles P-C4'-P energy: -46.567 tors. eta vs tors. theta energy: -59.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -854.276099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.276099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.276099 (E_RNA) where: Base-Base interactions energy: -558.644 where: short stacking energy: -251.733 Base-Backbone interact. energy: -3.587 local terms energy: -292.044982 where: bonds (distance) C4'-P energy: -60.820 bonds (distance) P-C4' energy: -60.339 flat angles C4'-P-C4' energy: -56.961 flat angles P-C4'-P energy: -42.733 tors. eta vs tors. theta energy: -71.191 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: 4, replica: 2 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -846.377450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.377450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.377450 (E_RNA) where: Base-Base interactions energy: -559.663 where: short stacking energy: -262.830 Base-Backbone interact. energy: -0.578 local terms energy: -286.136965 where: bonds (distance) C4'-P energy: -54.449 bonds (distance) P-C4' energy: -64.223 flat angles C4'-P-C4' energy: -58.888 flat angles P-C4'-P energy: -38.224 tors. eta vs tors. theta energy: -70.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -689.285907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.285907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.285907 (E_RNA) where: Base-Base interactions energy: -452.509 where: short stacking energy: -211.861 Base-Backbone interact. energy: -1.465 local terms energy: -235.312697 where: bonds (distance) C4'-P energy: -56.441 bonds (distance) P-C4' energy: -58.054 flat angles C4'-P-C4' energy: -62.628 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -44.390 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: 6, replica: 5 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -600.929145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.929145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.929145 (E_RNA) where: Base-Base interactions energy: -368.830 where: short stacking energy: -196.360 Base-Backbone interact. energy: 1.811 local terms energy: -233.909272 where: bonds (distance) C4'-P energy: -54.920 bonds (distance) P-C4' energy: -60.282 flat angles C4'-P-C4' energy: -55.999 flat angles P-C4'-P energy: -29.701 tors. eta vs tors. theta energy: -33.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -482.911271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.911271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.911271 (E_RNA) where: Base-Base interactions energy: -273.062 where: short stacking energy: -164.577 Base-Backbone interact. energy: -0.205 local terms energy: -209.644918 where: bonds (distance) C4'-P energy: -52.613 bonds (distance) P-C4' energy: -52.750 flat angles C4'-P-C4' energy: -54.648 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -27.901 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: 8, replica: 10 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -438.428846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.428846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.428846 (E_RNA) where: Base-Base interactions energy: -247.736 where: short stacking energy: -129.696 Base-Backbone interact. energy: -1.948 local terms energy: -188.744577 where: bonds (distance) C4'-P energy: -45.732 bonds (distance) P-C4' energy: -51.194 flat angles C4'-P-C4' energy: -43.950 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -21.001 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: 9, replica: 8 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -465.565904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.565904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.565904 (E_RNA) where: Base-Base interactions energy: -259.028 where: short stacking energy: -131.164 Base-Backbone interact. energy: -1.387 local terms energy: -205.150832 where: bonds (distance) C4'-P energy: -49.454 bonds (distance) P-C4' energy: -61.616 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -34.780 tors. eta vs tors. theta energy: -30.086 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: 10, replica: 7 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -260.628572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.628572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.628572 (E_RNA) where: Base-Base interactions energy: -72.597 where: short stacking energy: -61.529 Base-Backbone interact. energy: -1.330 local terms energy: -186.701229 where: bonds (distance) C4'-P energy: -51.660 bonds (distance) P-C4' energy: -55.398 flat angles C4'-P-C4' energy: -40.257 flat angles P-C4'-P energy: -34.635 tors. eta vs tors. theta energy: -4.751 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: 9 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -955.332058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.332058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.332058 (E_RNA) where: Base-Base interactions energy: -657.938 where: short stacking energy: -272.113 Base-Backbone interact. energy: -3.033 local terms energy: -294.361183 where: bonds (distance) C4'-P energy: -52.482 bonds (distance) P-C4' energy: -62.952 flat angles C4'-P-C4' energy: -63.581 flat angles P-C4'-P energy: -43.862 tors. eta vs tors. theta energy: -71.485 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: 2, replica: 6 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -965.718288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.718288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.718288 (E_RNA) where: Base-Base interactions energy: -625.777 where: short stacking energy: -296.406 Base-Backbone interact. energy: -0.596 local terms energy: -339.344783 where: bonds (distance) C4'-P energy: -54.521 bonds (distance) P-C4' energy: -62.434 flat angles C4'-P-C4' energy: -66.616 flat angles P-C4'-P energy: -58.210 tors. eta vs tors. theta energy: -97.564 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: 3, replica: 1 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -850.491905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.491905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.491905 (E_RNA) where: Base-Base interactions energy: -570.782 where: short stacking energy: -267.330 Base-Backbone interact. energy: -1.842 local terms energy: -277.868097 where: bonds (distance) C4'-P energy: -56.513 bonds (distance) P-C4' energy: -59.795 flat angles C4'-P-C4' energy: -56.590 flat angles P-C4'-P energy: -30.814 tors. eta vs tors. theta energy: -74.156 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: 2 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -832.654933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.654933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.654933 (E_RNA) where: Base-Base interactions energy: -542.575 where: short stacking energy: -249.641 Base-Backbone interact. energy: 0.087 local terms energy: -290.167208 where: bonds (distance) C4'-P energy: -54.532 bonds (distance) P-C4' energy: -60.338 flat angles C4'-P-C4' energy: -69.344 flat angles P-C4'-P energy: -36.376 tors. eta vs tors. theta energy: -69.576 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: 4 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -712.166439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.166439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.166439 (E_RNA) where: Base-Base interactions energy: -452.009 where: short stacking energy: -227.220 Base-Backbone interact. energy: -2.215 local terms energy: -257.942447 where: bonds (distance) C4'-P energy: -48.312 bonds (distance) P-C4' energy: -61.085 flat angles C4'-P-C4' energy: -63.303 flat angles P-C4'-P energy: -30.086 tors. eta vs tors. theta energy: -55.156 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: 6, replica: 5 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -590.520949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.520949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.520949 (E_RNA) where: Base-Base interactions energy: -347.237 where: short stacking energy: -185.875 Base-Backbone interact. energy: 2.976 local terms energy: -246.259357 where: bonds (distance) C4'-P energy: -58.904 bonds (distance) P-C4' energy: -51.044 flat angles C4'-P-C4' energy: -58.595 flat angles P-C4'-P energy: -38.653 tors. eta vs tors. theta energy: -39.063 Dist. restrs. and SS energy: 0.000 (S_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: 46 Temperature: 1.200000 Total energy: -470.680910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.680910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.680910 (E_RNA) where: Base-Base interactions energy: -259.648 where: short stacking energy: -155.801 Base-Backbone interact. energy: 3.809 local terms energy: -214.841706 where: bonds (distance) C4'-P energy: -50.348 bonds (distance) P-C4' energy: -60.277 flat angles C4'-P-C4' energy: -53.602 flat angles P-C4'-P energy: -28.849 tors. eta vs tors. theta energy: -21.766 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: 3 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -472.105663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.105663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.105663 (E_RNA) where: Base-Base interactions energy: -263.172 where: short stacking energy: -131.235 Base-Backbone interact. energy: -1.892 local terms energy: -207.041425 where: bonds (distance) C4'-P energy: -55.870 bonds (distance) P-C4' energy: -42.672 flat angles C4'-P-C4' energy: -51.700 flat angles P-C4'-P energy: -32.649 tors. eta vs tors. theta energy: -24.151 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: 9, replica: 8 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -468.586080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.586080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.586080 (E_RNA) where: Base-Base interactions energy: -254.722 where: short stacking energy: -152.362 Base-Backbone interact. energy: -2.234 local terms energy: -211.629933 where: bonds (distance) C4'-P energy: -58.757 bonds (distance) P-C4' energy: -55.115 flat angles C4'-P-C4' energy: -47.620 flat angles P-C4'-P energy: -29.041 tors. eta vs tors. theta energy: -21.097 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: 10, replica: 7 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -286.458167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.458167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.458167 (E_RNA) where: Base-Base interactions energy: -113.853 where: short stacking energy: -85.384 Base-Backbone interact. energy: 6.619 local terms energy: -179.223769 where: bonds (distance) C4'-P energy: -44.968 bonds (distance) P-C4' energy: -55.146 flat angles C4'-P-C4' energy: -44.186 flat angles P-C4'-P energy: -33.770 tors. eta vs tors. theta energy: -1.154 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: 9 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -954.385154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.385154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.385154 (E_RNA) where: Base-Base interactions energy: -642.724 where: short stacking energy: -264.944 Base-Backbone interact. energy: -1.003 local terms energy: -310.658512 where: bonds (distance) C4'-P energy: -64.395 bonds (distance) P-C4' energy: -67.630 flat angles C4'-P-C4' energy: -62.073 flat angles P-C4'-P energy: -45.257 tors. eta vs tors. theta energy: -71.304 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: 2, replica: 6 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -952.200701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.200701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.200701 (E_RNA) where: Base-Base interactions energy: -627.270 where: short stacking energy: -302.026 Base-Backbone interact. energy: -1.604 local terms energy: -323.327110 where: bonds (distance) C4'-P energy: -60.243 bonds (distance) P-C4' energy: -56.750 flat angles C4'-P-C4' energy: -67.379 flat angles P-C4'-P energy: -49.999 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: 3, replica: 1 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -870.526760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.526760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.526760 (E_RNA) where: Base-Base interactions energy: -586.983 where: short stacking energy: -278.024 Base-Backbone interact. energy: -2.141 local terms energy: -281.402656 where: bonds (distance) C4'-P energy: -52.962 bonds (distance) P-C4' energy: -40.774 flat angles C4'-P-C4' energy: -67.998 flat angles P-C4'-P energy: -43.709 tors. eta vs tors. theta energy: -75.960 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: 4, replica: 2 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -814.939922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.939922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.939922 (E_RNA) where: Base-Base interactions energy: -522.847 where: short stacking energy: -239.403 Base-Backbone interact. energy: -1.639 local terms energy: -290.454466 where: bonds (distance) C4'-P energy: -66.320 bonds (distance) P-C4' energy: -59.255 flat angles C4'-P-C4' energy: -63.224 flat angles P-C4'-P energy: -35.152 tors. eta vs tors. theta energy: -66.504 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: 5, replica: 4 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -715.947865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.947865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.947865 (E_RNA) where: Base-Base interactions energy: -482.169 where: short stacking energy: -216.382 Base-Backbone interact. energy: -0.570 local terms energy: -233.209293 where: bonds (distance) C4'-P energy: -48.027 bonds (distance) P-C4' energy: -42.644 flat angles C4'-P-C4' energy: -61.759 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -54.088 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: 6, replica: 5 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -651.228795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.228795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.228795 (E_RNA) where: Base-Base interactions energy: -428.488 where: short stacking energy: -198.768 Base-Backbone interact. energy: -1.929 local terms energy: -220.811734 where: bonds (distance) C4'-P energy: -52.634 bonds (distance) P-C4' energy: -45.160 flat angles C4'-P-C4' energy: -60.017 flat angles P-C4'-P energy: -29.715 tors. eta vs tors. theta energy: -33.286 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: 10 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -542.462390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.462390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.462390 (E_RNA) where: Base-Base interactions energy: -319.776 where: short stacking energy: -158.026 Base-Backbone interact. energy: -1.358 local terms energy: -221.328830 where: bonds (distance) C4'-P energy: -57.335 bonds (distance) P-C4' energy: -58.475 flat angles C4'-P-C4' energy: -49.335 flat angles P-C4'-P energy: -29.910 tors. eta vs tors. theta energy: -26.274 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: 8 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -446.811799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.811799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.811799 (E_RNA) where: Base-Base interactions energy: -248.462 where: short stacking energy: -132.663 Base-Backbone interact. energy: -2.759 local terms energy: -195.590919 where: bonds (distance) C4'-P energy: -47.453 bonds (distance) P-C4' energy: -59.879 flat angles C4'-P-C4' energy: -52.643 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -8.323 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: 9, replica: 3 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -431.425674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.425674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.425674 (E_RNA) where: Base-Base interactions energy: -247.622 where: short stacking energy: -126.734 Base-Backbone interact. energy: -3.699 local terms energy: -180.105149 where: bonds (distance) C4'-P energy: -35.564 bonds (distance) P-C4' energy: -53.630 flat angles C4'-P-C4' energy: -51.690 flat angles P-C4'-P energy: -37.549 tors. eta vs tors. theta energy: -1.672 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: 10, replica: 7 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -259.944463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.944463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.944463 (E_RNA) where: Base-Base interactions energy: -87.719 where: short stacking energy: -86.522 Base-Backbone interact. energy: -0.422 local terms energy: -171.804077 where: bonds (distance) C4'-P energy: -55.578 bonds (distance) P-C4' energy: -45.828 flat angles C4'-P-C4' energy: -42.818 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -1.344 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: 1, replica: 9 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -961.462048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.462048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.462048 (E_RNA) where: Base-Base interactions energy: -673.284 where: short stacking energy: -283.451 Base-Backbone interact. energy: 0.268 local terms energy: -288.445759 where: bonds (distance) C4'-P energy: -50.525 bonds (distance) P-C4' energy: -57.773 flat angles C4'-P-C4' energy: -68.510 flat angles P-C4'-P energy: -38.632 tors. eta vs tors. theta energy: -73.006 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: 2, replica: 6 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -956.867283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.867283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.867283 (E_RNA) where: Base-Base interactions energy: -620.529 where: short stacking energy: -285.062 Base-Backbone interact. energy: -0.291 local terms energy: -336.047438 where: bonds (distance) C4'-P energy: -61.396 bonds (distance) P-C4' energy: -64.181 flat angles C4'-P-C4' energy: -71.012 flat angles P-C4'-P energy: -42.295 tors. eta vs tors. theta energy: -97.163 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: 3, replica: 1 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -850.652056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.652056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.652056 (E_RNA) where: Base-Base interactions energy: -575.270 where: short stacking energy: -259.351 Base-Backbone interact. energy: -1.408 local terms energy: -273.974860 where: bonds (distance) C4'-P energy: -48.734 bonds (distance) P-C4' energy: -55.018 flat angles C4'-P-C4' energy: -59.535 flat angles P-C4'-P energy: -41.349 tors. eta vs tors. theta energy: -69.339 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: 4, replica: 2 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -822.497105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.497105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.497105 (E_RNA) where: Base-Base interactions energy: -535.228 where: short stacking energy: -239.507 Base-Backbone interact. energy: -1.205 local terms energy: -286.064015 where: bonds (distance) C4'-P energy: -61.928 bonds (distance) P-C4' energy: -52.988 flat angles C4'-P-C4' energy: -58.043 flat angles P-C4'-P energy: -42.263 tors. eta vs tors. theta energy: -70.842 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: 4 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -732.998840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.998840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.998840 (E_RNA) where: Base-Base interactions energy: -467.168 where: short stacking energy: -214.429 Base-Backbone interact. energy: -1.300 local terms energy: -264.530461 where: bonds (distance) C4'-P energy: -49.532 bonds (distance) P-C4' energy: -53.159 flat angles C4'-P-C4' energy: -69.281 flat angles P-C4'-P energy: -34.753 tors. eta vs tors. theta energy: -57.806 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: 6, replica: 5 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -658.993524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.993524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.993524 (E_RNA) where: Base-Base interactions energy: -416.770 where: short stacking energy: -195.278 Base-Backbone interact. energy: 0.118 local terms energy: -242.341628 where: bonds (distance) C4'-P energy: -56.758 bonds (distance) P-C4' energy: -54.316 flat angles C4'-P-C4' energy: -64.014 flat angles P-C4'-P energy: -28.834 tors. eta vs tors. theta energy: -38.419 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: 7, replica: 10 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -529.373810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.373810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.373810 (E_RNA) where: Base-Base interactions energy: -325.303 where: short stacking energy: -159.600 Base-Backbone interact. energy: 0.853 local terms energy: -204.923968 where: bonds (distance) C4'-P energy: -48.406 bonds (distance) P-C4' energy: -57.439 flat angles C4'-P-C4' energy: -52.201 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -23.345 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: 8, replica: 8 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -458.039922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.039922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.039922 (E_RNA) where: Base-Base interactions energy: -250.790 where: short stacking energy: -145.169 Base-Backbone interact. energy: 0.614 local terms energy: -207.863826 where: bonds (distance) C4'-P energy: -40.922 bonds (distance) P-C4' energy: -60.469 flat angles C4'-P-C4' energy: -58.539 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -21.994 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: 3 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -426.243754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.243754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.243754 (E_RNA) where: Base-Base interactions energy: -225.348 where: short stacking energy: -118.336 Base-Backbone interact. energy: 1.555 local terms energy: -202.450228 where: bonds (distance) C4'-P energy: -57.450 bonds (distance) P-C4' energy: -49.864 flat angles C4'-P-C4' energy: -53.146 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -18.416 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: 10, replica: 7 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -256.127986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.127986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.127986 (E_RNA) where: Base-Base interactions energy: -76.976 where: short stacking energy: -60.680 Base-Backbone interact. energy: -2.691 local terms energy: -176.461067 where: bonds (distance) C4'-P energy: -51.474 bonds (distance) P-C4' energy: -62.630 flat angles C4'-P-C4' energy: -47.453 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: 8.719 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: 1, replica: 9 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -957.634152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.634152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.634152 (E_RNA) where: Base-Base interactions energy: -652.428 where: short stacking energy: -285.087 Base-Backbone interact. energy: -0.534 local terms energy: -304.672630 where: bonds (distance) C4'-P energy: -58.379 bonds (distance) P-C4' energy: -60.858 flat angles C4'-P-C4' energy: -61.004 flat angles P-C4'-P energy: -50.168 tors. eta vs tors. theta energy: -74.263 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: 6 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -956.881901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.881901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.881901 (E_RNA) where: Base-Base interactions energy: -640.361 where: short stacking energy: -304.603 Base-Backbone interact. energy: -0.483 local terms energy: -316.038227 where: bonds (distance) C4'-P energy: -54.848 bonds (distance) P-C4' energy: -53.150 flat angles C4'-P-C4' energy: -70.714 flat angles P-C4'-P energy: -44.899 tors. eta vs tors. theta energy: -92.428 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: 3, replica: 1 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -843.985846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.985846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.985846 (E_RNA) where: Base-Base interactions energy: -553.209 where: short stacking energy: -249.201 Base-Backbone interact. energy: -1.397 local terms energy: -289.379684 where: bonds (distance) C4'-P energy: -60.784 bonds (distance) P-C4' energy: -57.808 flat angles C4'-P-C4' energy: -61.379 flat angles P-C4'-P energy: -45.166 tors. eta vs tors. theta energy: -64.243 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: 4, replica: 2 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -836.118085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.118085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.118085 (E_RNA) where: Base-Base interactions energy: -550.391 where: short stacking energy: -266.706 Base-Backbone interact. energy: 2.781 local terms energy: -288.508121 where: bonds (distance) C4'-P energy: -54.926 bonds (distance) P-C4' energy: -59.047 flat angles C4'-P-C4' energy: -58.965 flat angles P-C4'-P energy: -42.284 tors. eta vs tors. theta energy: -73.286 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: 4 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -711.423099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.423099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.423099 (E_RNA) where: Base-Base interactions energy: -447.883 where: short stacking energy: -228.314 Base-Backbone interact. energy: 0.612 local terms energy: -264.152024 where: bonds (distance) C4'-P energy: -51.013 bonds (distance) P-C4' energy: -64.124 flat angles C4'-P-C4' energy: -58.459 flat angles P-C4'-P energy: -37.367 tors. eta vs tors. theta energy: -53.188 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: 5 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -619.926003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.926003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.926003 (E_RNA) where: Base-Base interactions energy: -382.445 where: short stacking energy: -165.200 Base-Backbone interact. energy: -1.302 local terms energy: -236.178957 where: bonds (distance) C4'-P energy: -47.464 bonds (distance) P-C4' energy: -68.887 flat angles C4'-P-C4' energy: -57.149 flat angles P-C4'-P energy: -36.732 tors. eta vs tors. theta energy: -25.948 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: 7, replica: 10 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -552.498626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.498626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.498626 (E_RNA) where: Base-Base interactions energy: -332.710 where: short stacking energy: -138.327 Base-Backbone interact. energy: 2.407 local terms energy: -222.195389 where: bonds (distance) C4'-P energy: -55.086 bonds (distance) P-C4' energy: -52.453 flat angles C4'-P-C4' energy: -57.489 flat angles P-C4'-P energy: -36.166 tors. eta vs tors. theta energy: -21.000 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: 8, replica: 8 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -453.132256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.132256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.132256 (E_RNA) where: Base-Base interactions energy: -244.377 where: short stacking energy: -123.464 Base-Backbone interact. energy: 1.161 local terms energy: -209.915958 where: bonds (distance) C4'-P energy: -61.877 bonds (distance) P-C4' energy: -57.568 flat angles C4'-P-C4' energy: -44.563 flat angles P-C4'-P energy: -37.229 tors. eta vs tors. theta energy: -8.680 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: 9, replica: 3 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -425.550918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.550918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.550918 (E_RNA) where: Base-Base interactions energy: -227.911 where: short stacking energy: -110.953 Base-Backbone interact. energy: 1.155 local terms energy: -198.795382 where: bonds (distance) C4'-P energy: -55.266 bonds (distance) P-C4' energy: -56.174 flat angles C4'-P-C4' energy: -45.233 flat angles P-C4'-P energy: -33.072 tors. eta vs tors. theta energy: -9.050 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: 10, replica: 7 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -259.388574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.388574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.388574 (E_RNA) where: Base-Base interactions energy: -94.711 where: short stacking energy: -82.889 Base-Backbone interact. energy: -1.720 local terms energy: -162.957475 where: bonds (distance) C4'-P energy: -50.175 bonds (distance) P-C4' energy: -55.395 flat angles C4'-P-C4' energy: -47.830 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: 8.024 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: 6 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -959.600540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.600540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.600540 (E_RNA) where: Base-Base interactions energy: -624.475 where: short stacking energy: -298.204 Base-Backbone interact. energy: -1.099 local terms energy: -334.026878 where: bonds (distance) C4'-P energy: -63.848 bonds (distance) P-C4' energy: -59.197 flat angles C4'-P-C4' energy: -72.895 flat angles P-C4'-P energy: -51.651 tors. eta vs tors. theta energy: -86.436 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: 2, replica: 9 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -935.193193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.193193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.193193 (E_RNA) where: Base-Base interactions energy: -625.174 where: short stacking energy: -259.954 Base-Backbone interact. energy: 1.004 local terms energy: -311.023287 where: bonds (distance) C4'-P energy: -62.634 bonds (distance) P-C4' energy: -65.593 flat angles C4'-P-C4' energy: -66.366 flat angles P-C4'-P energy: -46.126 tors. eta vs tors. theta energy: -70.304 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: 3, replica: 2 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -876.003005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.003005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.003005 (E_RNA) where: Base-Base interactions energy: -570.716 where: short stacking energy: -277.549 Base-Backbone interact. energy: -1.041 local terms energy: -304.245917 where: bonds (distance) C4'-P energy: -53.780 bonds (distance) P-C4' energy: -60.209 flat angles C4'-P-C4' energy: -66.971 flat angles P-C4'-P energy: -46.654 tors. eta vs tors. theta energy: -76.632 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: 1 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -812.728395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.728395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.728395 (E_RNA) where: Base-Base interactions energy: -551.972 where: short stacking energy: -244.248 Base-Backbone interact. energy: 2.119 local terms energy: -262.875317 where: bonds (distance) C4'-P energy: -46.142 bonds (distance) P-C4' energy: -62.278 flat angles C4'-P-C4' energy: -49.814 flat angles P-C4'-P energy: -38.875 tors. eta vs tors. theta energy: -65.766 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: 5, replica: 4 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -701.444949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.444949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.444949 (E_RNA) where: Base-Base interactions energy: -448.734 where: short stacking energy: -211.120 Base-Backbone interact. energy: -2.118 local terms energy: -250.593761 where: bonds (distance) C4'-P energy: -64.143 bonds (distance) P-C4' energy: -49.369 flat angles C4'-P-C4' energy: -56.704 flat angles P-C4'-P energy: -35.556 tors. eta vs tors. theta energy: -44.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -620.988055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.988055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.988055 (E_RNA) where: Base-Base interactions energy: -400.896 where: short stacking energy: -167.506 Base-Backbone interact. energy: -0.786 local terms energy: -219.305666 where: bonds (distance) C4'-P energy: -53.298 bonds (distance) P-C4' energy: -52.221 flat angles C4'-P-C4' energy: -55.763 flat angles P-C4'-P energy: -33.875 tors. eta vs tors. theta energy: -24.148 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: 10 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -517.933628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.933628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.933628 (E_RNA) where: Base-Base interactions energy: -322.304 where: short stacking energy: -155.239 Base-Backbone interact. energy: 0.485 local terms energy: -196.114686 where: bonds (distance) C4'-P energy: -52.038 bonds (distance) P-C4' energy: -47.581 flat angles C4'-P-C4' energy: -45.398 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -22.825 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: 8, replica: 8 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -463.250225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.250225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.250225 (E_RNA) where: Base-Base interactions energy: -267.280 where: short stacking energy: -129.702 Base-Backbone interact. energy: -1.933 local terms energy: -194.037656 where: bonds (distance) C4'-P energy: -54.706 bonds (distance) P-C4' energy: -51.699 flat angles C4'-P-C4' energy: -36.543 flat angles P-C4'-P energy: -43.035 tors. eta vs tors. theta energy: -8.054 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: 9, replica: 3 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -433.287129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.287129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.287129 (E_RNA) where: Base-Base interactions energy: -236.344 where: short stacking energy: -116.591 Base-Backbone interact. energy: -0.241 local terms energy: -196.702135 where: bonds (distance) C4'-P energy: -46.754 bonds (distance) P-C4' energy: -58.818 flat angles C4'-P-C4' energy: -50.229 flat angles P-C4'-P energy: -29.852 tors. eta vs tors. theta energy: -11.051 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: 10, replica: 7 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -295.451707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.451707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.451707 (E_RNA) where: Base-Base interactions energy: -121.668 where: short stacking energy: -90.117 Base-Backbone interact. energy: -2.853 local terms energy: -170.931610 where: bonds (distance) C4'-P energy: -46.980 bonds (distance) P-C4' energy: -44.607 flat angles C4'-P-C4' energy: -55.159 flat angles P-C4'-P energy: -28.464 tors. eta vs tors. theta energy: 4.280 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: 1, replica: 6 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -968.346930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.346930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.346930 (E_RNA) where: Base-Base interactions energy: -634.226 where: short stacking energy: -320.005 Base-Backbone interact. energy: -0.176 local terms energy: -333.945127 where: bonds (distance) C4'-P energy: -58.379 bonds (distance) P-C4' energy: -64.987 flat angles C4'-P-C4' energy: -66.344 flat angles P-C4'-P energy: -44.195 tors. eta vs tors. theta energy: -100.040 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: 2, replica: 9 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -927.317503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.317503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.317503 (E_RNA) where: Base-Base interactions energy: -634.710 where: short stacking energy: -262.859 Base-Backbone interact. energy: -2.723 local terms energy: -289.884949 where: bonds (distance) C4'-P energy: -53.385 bonds (distance) P-C4' energy: -56.236 flat angles C4'-P-C4' energy: -67.778 flat angles P-C4'-P energy: -41.959 tors. eta vs tors. theta energy: -70.527 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: 3, replica: 2 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -873.318495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.318495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.318495 (E_RNA) where: Base-Base interactions energy: -586.761 where: short stacking energy: -285.266 Base-Backbone interact. energy: -1.347 local terms energy: -285.209950 where: bonds (distance) C4'-P energy: -44.021 bonds (distance) P-C4' energy: -62.030 flat angles C4'-P-C4' energy: -56.509 flat angles P-C4'-P energy: -43.868 tors. eta vs tors. theta energy: -78.783 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: 4, replica: 1 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -835.561633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.561633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.561633 (E_RNA) where: Base-Base interactions energy: -556.389 where: short stacking energy: -244.772 Base-Backbone interact. energy: -1.058 local terms energy: -278.115118 where: bonds (distance) C4'-P energy: -61.273 bonds (distance) P-C4' energy: -54.977 flat angles C4'-P-C4' energy: -59.544 flat angles P-C4'-P energy: -34.817 tors. eta vs tors. theta energy: -67.504 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: 5, replica: 4 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -704.070738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.070738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.070738 (E_RNA) where: Base-Base interactions energy: -444.269 where: short stacking energy: -206.547 Base-Backbone interact. energy: 0.725 local terms energy: -260.527244 where: bonds (distance) C4'-P energy: -61.176 bonds (distance) P-C4' energy: -49.266 flat angles C4'-P-C4' energy: -61.465 flat angles P-C4'-P energy: -44.085 tors. eta vs tors. theta energy: -44.535 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: 6, replica: 10 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -606.312457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.312457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.312457 (E_RNA) where: Base-Base interactions energy: -372.289 where: short stacking energy: -184.220 Base-Backbone interact. energy: -0.504 local terms energy: -233.519381 where: bonds (distance) C4'-P energy: -45.033 bonds (distance) P-C4' energy: -56.047 flat angles C4'-P-C4' energy: -58.045 flat angles P-C4'-P energy: -38.347 tors. eta vs tors. theta energy: -36.047 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: 7, replica: 5 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -484.303431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.303431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.303431 (E_RNA) where: Base-Base interactions energy: -277.494 where: short stacking energy: -138.832 Base-Backbone interact. energy: 0.031 local terms energy: -206.840006 where: bonds (distance) C4'-P energy: -48.209 bonds (distance) P-C4' energy: -62.108 flat angles C4'-P-C4' energy: -50.764 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -20.857 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: 8, replica: 8 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -495.138456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.138456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.138456 (E_RNA) where: Base-Base interactions energy: -284.355 where: short stacking energy: -150.025 Base-Backbone interact. energy: -1.995 local terms energy: -208.787890 where: bonds (distance) C4'-P energy: -59.127 bonds (distance) P-C4' energy: -47.055 flat angles C4'-P-C4' energy: -50.784 flat angles P-C4'-P energy: -28.463 tors. eta vs tors. theta energy: -23.359 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: 9, replica: 3 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -414.520713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.520713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.520713 (E_RNA) where: Base-Base interactions energy: -221.551 where: short stacking energy: -110.747 Base-Backbone interact. energy: -0.358 local terms energy: -192.611697 where: bonds (distance) C4'-P energy: -38.852 bonds (distance) P-C4' energy: -58.731 flat angles C4'-P-C4' energy: -59.119 flat angles P-C4'-P energy: -33.843 tors. eta vs tors. theta energy: -2.067 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: 10, replica: 7 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -274.925719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.925719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.925719 (E_RNA) where: Base-Base interactions energy: -98.717 where: short stacking energy: -78.903 Base-Backbone interact. energy: -1.895 local terms energy: -174.313908 where: bonds (distance) C4'-P energy: -46.123 bonds (distance) P-C4' energy: -49.026 flat angles C4'-P-C4' energy: -41.887 flat angles P-C4'-P energy: -32.457 tors. eta vs tors. theta energy: -4.821 Dist. restrs. and SS energy: 0.000 (S_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: 52 Temperature: 0.900000 Total energy: -961.859121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.859121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.859121 (E_RNA) where: Base-Base interactions energy: -625.880 where: short stacking energy: -291.332 Base-Backbone interact. energy: -0.800 local terms energy: -335.179848 where: bonds (distance) C4'-P energy: -55.116 bonds (distance) P-C4' energy: -64.240 flat angles C4'-P-C4' energy: -73.150 flat angles P-C4'-P energy: -50.523 tors. eta vs tors. theta energy: -92.151 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: 2, replica: 9 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -925.745583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.745583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.745583 (E_RNA) where: Base-Base interactions energy: -639.064 where: short stacking energy: -243.973 Base-Backbone interact. energy: -1.559 local terms energy: -285.122582 where: bonds (distance) C4'-P energy: -63.464 bonds (distance) P-C4' energy: -62.445 flat angles C4'-P-C4' energy: -72.260 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -61.690 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: 3, replica: 2 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -877.639615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.639615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.639615 (E_RNA) where: Base-Base interactions energy: -581.357 where: short stacking energy: -277.719 Base-Backbone interact. energy: -2.708 local terms energy: -293.574930 where: bonds (distance) C4'-P energy: -57.817 bonds (distance) P-C4' energy: -59.394 flat angles C4'-P-C4' energy: -62.739 flat angles P-C4'-P energy: -40.294 tors. eta vs tors. theta energy: -73.330 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: 1 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -862.162244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.162244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.162244 (E_RNA) where: Base-Base interactions energy: -576.797 where: short stacking energy: -290.990 Base-Backbone interact. energy: -0.981 local terms energy: -284.384128 where: bonds (distance) C4'-P energy: -61.016 bonds (distance) P-C4' energy: -48.010 flat angles C4'-P-C4' energy: -57.044 flat angles P-C4'-P energy: -39.558 tors. eta vs tors. theta energy: -78.756 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: 4 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -724.883226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.883226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.883226 (E_RNA) where: Base-Base interactions energy: -456.616 where: short stacking energy: -215.940 Base-Backbone interact. energy: 6.695 local terms energy: -274.961697 where: bonds (distance) C4'-P energy: -51.073 bonds (distance) P-C4' energy: -56.263 flat angles C4'-P-C4' energy: -59.854 flat angles P-C4'-P energy: -45.882 tors. eta vs tors. theta energy: -61.889 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: 6, replica: 10 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -643.681833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.681833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.681833 (E_RNA) where: Base-Base interactions energy: -400.843 where: short stacking energy: -189.124 Base-Backbone interact. energy: 2.638 local terms energy: -245.476076 where: bonds (distance) C4'-P energy: -50.454 bonds (distance) P-C4' energy: -58.541 flat angles C4'-P-C4' energy: -70.469 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -42.054 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: 7, replica: 5 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -473.566421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.566421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.566421 (E_RNA) where: Base-Base interactions energy: -265.505 where: short stacking energy: -137.335 Base-Backbone interact. energy: -1.754 local terms energy: -206.307235 where: bonds (distance) C4'-P energy: -48.993 bonds (distance) P-C4' energy: -62.372 flat angles C4'-P-C4' energy: -61.090 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: -7.843 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: 8, replica: 8 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -445.593402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.593402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.593402 (E_RNA) where: Base-Base interactions energy: -238.705 where: short stacking energy: -132.314 Base-Backbone interact. energy: 3.017 local terms energy: -209.904663 where: bonds (distance) C4'-P energy: -49.697 bonds (distance) P-C4' energy: -60.793 flat angles C4'-P-C4' energy: -55.757 flat angles P-C4'-P energy: -31.917 tors. eta vs tors. theta energy: -11.742 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: 9, replica: 3 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -421.150214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.150214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.150214 (E_RNA) where: Base-Base interactions energy: -215.847 where: short stacking energy: -113.901 Base-Backbone interact. energy: -1.012 local terms energy: -204.291269 where: bonds (distance) C4'-P energy: -53.835 bonds (distance) P-C4' energy: -49.730 flat angles C4'-P-C4' energy: -47.707 flat angles P-C4'-P energy: -34.076 tors. eta vs tors. theta energy: -18.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -269.194776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.194776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.194776 (E_RNA) where: Base-Base interactions energy: -91.574 where: short stacking energy: -61.335 Base-Backbone interact. energy: -1.194 local terms energy: -176.426757 where: bonds (distance) C4'-P energy: -54.635 bonds (distance) P-C4' energy: -53.788 flat angles C4'-P-C4' energy: -42.500 flat angles P-C4'-P energy: -31.707 tors. eta vs tors. theta energy: 6.203 Dist. restrs. and SS energy: 0.000 (S_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: 53 Temperature: 0.900000 Total energy: -973.895138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.895138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.895138 (E_RNA) where: Base-Base interactions energy: -636.123 where: short stacking energy: -304.347 Base-Backbone interact. energy: -0.801 local terms energy: -336.971606 where: bonds (distance) C4'-P energy: -65.171 bonds (distance) P-C4' energy: -65.178 flat angles C4'-P-C4' energy: -70.012 flat angles P-C4'-P energy: -42.497 tors. eta vs tors. theta energy: -94.114 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: 2, replica: 9 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -902.761229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.761229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.761229 (E_RNA) where: Base-Base interactions energy: -589.545 where: short stacking energy: -276.095 Base-Backbone interact. energy: 3.567 local terms energy: -316.782766 where: bonds (distance) C4'-P energy: -65.424 bonds (distance) P-C4' energy: -62.468 flat angles C4'-P-C4' energy: -79.603 flat angles P-C4'-P energy: -34.536 tors. eta vs tors. theta energy: -74.752 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: 3, replica: 2 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -884.931788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.931788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.931788 (E_RNA) where: Base-Base interactions energy: -578.178 where: short stacking energy: -274.855 Base-Backbone interact. energy: -1.597 local terms energy: -305.157162 where: bonds (distance) C4'-P energy: -62.816 bonds (distance) P-C4' energy: -63.281 flat angles C4'-P-C4' energy: -64.926 flat angles P-C4'-P energy: -35.566 tors. eta vs tors. theta energy: -78.568 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: 4, replica: 1 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -853.928062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.928062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.928062 (E_RNA) where: Base-Base interactions energy: -574.037 where: short stacking energy: -261.444 Base-Backbone interact. energy: -1.685 local terms energy: -278.205457 where: bonds (distance) C4'-P energy: -53.404 bonds (distance) P-C4' energy: -54.692 flat angles C4'-P-C4' energy: -69.603 flat angles P-C4'-P energy: -38.454 tors. eta vs tors. theta energy: -62.052 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: 5, replica: 4 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -696.310883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.310883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.310883 (E_RNA) where: Base-Base interactions energy: -410.625 where: short stacking energy: -201.691 Base-Backbone interact. energy: 4.146 local terms energy: -289.832500 where: bonds (distance) C4'-P energy: -58.789 bonds (distance) P-C4' energy: -64.319 flat angles C4'-P-C4' energy: -61.897 flat angles P-C4'-P energy: -40.629 tors. eta vs tors. theta energy: -64.199 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: 6, replica: 10 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -689.497192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.497192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.497192 (E_RNA) where: Base-Base interactions energy: -435.514 where: short stacking energy: -186.830 Base-Backbone interact. energy: -1.361 local terms energy: -252.622222 where: bonds (distance) C4'-P energy: -57.035 bonds (distance) P-C4' energy: -57.499 flat angles C4'-P-C4' energy: -58.811 flat angles P-C4'-P energy: -29.831 tors. eta vs tors. theta energy: -49.446 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: 5 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -460.456265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.456265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.456265 (E_RNA) where: Base-Base interactions energy: -267.013 where: short stacking energy: -132.982 Base-Backbone interact. energy: -1.340 local terms energy: -192.104015 where: bonds (distance) C4'-P energy: -46.374 bonds (distance) P-C4' energy: -59.279 flat angles C4'-P-C4' energy: -43.199 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: -15.799 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: 8, replica: 3 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -449.558057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.558057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.558057 (E_RNA) where: Base-Base interactions energy: -250.991 where: short stacking energy: -144.917 Base-Backbone interact. energy: -2.135 local terms energy: -196.431531 where: bonds (distance) C4'-P energy: -51.551 bonds (distance) P-C4' energy: -46.540 flat angles C4'-P-C4' energy: -41.768 flat angles P-C4'-P energy: -39.545 tors. eta vs tors. theta energy: -17.027 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: 8 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -426.208273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.208273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.208273 (E_RNA) where: Base-Base interactions energy: -225.830 where: short stacking energy: -104.562 Base-Backbone interact. energy: -0.483 local terms energy: -199.895365 where: bonds (distance) C4'-P energy: -52.246 bonds (distance) P-C4' energy: -62.967 flat angles C4'-P-C4' energy: -55.164 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -5.000 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: 10, replica: 7 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -250.410078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.410078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.410078 (E_RNA) where: Base-Base interactions energy: -89.188 where: short stacking energy: -83.942 Base-Backbone interact. energy: 2.592 local terms energy: -163.814038 where: bonds (distance) C4'-P energy: -53.341 bonds (distance) P-C4' energy: -45.350 flat angles C4'-P-C4' energy: -40.697 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: 0.528 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: 6 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -965.414235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.414235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.414235 (E_RNA) where: Base-Base interactions energy: -634.219 where: short stacking energy: -298.370 Base-Backbone interact. energy: -0.244 local terms energy: -330.951960 where: bonds (distance) C4'-P energy: -62.044 bonds (distance) P-C4' energy: -59.484 flat angles C4'-P-C4' energy: -74.275 flat angles P-C4'-P energy: -41.021 tors. eta vs tors. theta energy: -94.128 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: 2, replica: 9 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -924.356000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.356000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.356000 (E_RNA) where: Base-Base interactions energy: -641.336 where: short stacking energy: -252.026 Base-Backbone interact. energy: 0.622 local terms energy: -283.641587 where: bonds (distance) C4'-P energy: -62.146 bonds (distance) P-C4' energy: -67.516 flat angles C4'-P-C4' energy: -60.128 flat angles P-C4'-P energy: -30.827 tors. eta vs tors. theta energy: -63.025 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: 3, replica: 2 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -864.302322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.302322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.302322 (E_RNA) where: Base-Base interactions energy: -575.557 where: short stacking energy: -274.463 Base-Backbone interact. energy: -0.614 local terms energy: -288.130961 where: bonds (distance) C4'-P energy: -49.158 bonds (distance) P-C4' energy: -66.060 flat angles C4'-P-C4' energy: -65.114 flat angles P-C4'-P energy: -36.510 tors. eta vs tors. theta energy: -71.289 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: 1 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -857.120495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.120495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.120495 (E_RNA) where: Base-Base interactions energy: -589.507 where: short stacking energy: -264.388 Base-Backbone interact. energy: -0.840 local terms energy: -266.773143 where: bonds (distance) C4'-P energy: -46.443 bonds (distance) P-C4' energy: -61.580 flat angles C4'-P-C4' energy: -45.892 flat angles P-C4'-P energy: -45.517 tors. eta vs tors. theta energy: -67.341 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: 5, replica: 4 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -691.204500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.204500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.204500 (E_RNA) where: Base-Base interactions energy: -434.278 where: short stacking energy: -205.874 Base-Backbone interact. energy: -1.493 local terms energy: -255.433965 where: bonds (distance) C4'-P energy: -51.053 bonds (distance) P-C4' energy: -58.446 flat angles C4'-P-C4' energy: -63.333 flat angles P-C4'-P energy: -32.406 tors. eta vs tors. theta energy: -50.196 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: 6, replica: 10 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -691.407560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.407560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.407560 (E_RNA) where: Base-Base interactions energy: -452.191 where: short stacking energy: -184.818 Base-Backbone interact. energy: 0.091 local terms energy: -239.308203 where: bonds (distance) C4'-P energy: -54.017 bonds (distance) P-C4' energy: -51.005 flat angles C4'-P-C4' energy: -67.669 flat angles P-C4'-P energy: -30.034 tors. eta vs tors. theta energy: -36.583 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: 7, replica: 3 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -477.055591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.055591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.055591 (E_RNA) where: Base-Base interactions energy: -266.682 where: short stacking energy: -139.783 Base-Backbone interact. energy: 1.047 local terms energy: -211.420862 where: bonds (distance) C4'-P energy: -49.522 bonds (distance) P-C4' energy: -52.551 flat angles C4'-P-C4' energy: -47.699 flat angles P-C4'-P energy: -33.428 tors. eta vs tors. theta energy: -28.221 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: 8, replica: 5 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -448.631832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.631832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.631832 (E_RNA) where: Base-Base interactions energy: -257.394 where: short stacking energy: -137.787 Base-Backbone interact. energy: 0.639 local terms energy: -191.876717 where: bonds (distance) C4'-P energy: -39.113 bonds (distance) P-C4' energy: -58.286 flat angles C4'-P-C4' energy: -50.025 flat angles P-C4'-P energy: -33.582 tors. eta vs tors. theta energy: -10.871 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: 8 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -388.095814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.095814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.095814 (E_RNA) where: Base-Base interactions energy: -200.964 where: short stacking energy: -96.509 Base-Backbone interact. energy: -2.281 local terms energy: -184.850921 where: bonds (distance) C4'-P energy: -58.850 bonds (distance) P-C4' energy: -52.042 flat angles C4'-P-C4' energy: -46.885 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -3.302 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: 10, replica: 7 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -252.367284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.367284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.367284 (E_RNA) where: Base-Base interactions energy: -81.130 where: short stacking energy: -72.431 Base-Backbone interact. energy: -0.870 local terms energy: -170.367058 where: bonds (distance) C4'-P energy: -48.972 bonds (distance) P-C4' energy: -51.255 flat angles C4'-P-C4' energy: -52.276 flat angles P-C4'-P energy: -21.546 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: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -970.146075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.146075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.146075 (E_RNA) where: Base-Base interactions energy: -646.557 where: short stacking energy: -292.603 Base-Backbone interact. energy: 0.538 local terms energy: -324.126896 where: bonds (distance) C4'-P energy: -60.571 bonds (distance) P-C4' energy: -69.225 flat angles C4'-P-C4' energy: -65.980 flat angles P-C4'-P energy: -46.445 tors. eta vs tors. theta energy: -81.907 Dist. restrs. and SS energy: 0.000 (S_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: 55 Temperature: 0.950000 Total energy: -925.124819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.124819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.124819 (E_RNA) where: Base-Base interactions energy: -615.412 where: short stacking energy: -261.141 Base-Backbone interact. energy: -2.163 local terms energy: -307.549813 where: bonds (distance) C4'-P energy: -59.790 bonds (distance) P-C4' energy: -61.614 flat angles C4'-P-C4' energy: -69.950 flat angles P-C4'-P energy: -45.104 tors. eta vs tors. theta energy: -71.091 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: 3, replica: 2 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -867.083383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.083383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.083383 (E_RNA) where: Base-Base interactions energy: -554.760 where: short stacking energy: -261.582 Base-Backbone interact. energy: -1.387 local terms energy: -310.935757 where: bonds (distance) C4'-P energy: -56.963 bonds (distance) P-C4' energy: -67.455 flat angles C4'-P-C4' energy: -64.502 flat angles P-C4'-P energy: -51.103 tors. eta vs tors. theta energy: -70.912 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: 1 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -859.048528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.048528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.048528 (E_RNA) where: Base-Base interactions energy: -563.649 where: short stacking energy: -266.772 Base-Backbone interact. energy: -0.931 local terms energy: -294.468219 where: bonds (distance) C4'-P energy: -65.657 bonds (distance) P-C4' energy: -62.632 flat angles C4'-P-C4' energy: -56.748 flat angles P-C4'-P energy: -33.423 tors. eta vs tors. theta energy: -76.008 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: 5, replica: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -676.190964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.190964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.190964 (E_RNA) where: Base-Base interactions energy: -422.837 where: short stacking energy: -190.197 Base-Backbone interact. energy: -1.052 local terms energy: -252.302441 where: bonds (distance) C4'-P energy: -56.323 bonds (distance) P-C4' energy: -52.449 flat angles C4'-P-C4' energy: -59.447 flat angles P-C4'-P energy: -34.494 tors. eta vs tors. theta energy: -49.590 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: 6, replica: 10 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -752.258171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.258171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.258171 (E_RNA) where: Base-Base interactions energy: -495.877 where: short stacking energy: -232.027 Base-Backbone interact. energy: -0.017 local terms energy: -256.364010 where: bonds (distance) C4'-P energy: -51.358 bonds (distance) P-C4' energy: -61.270 flat angles C4'-P-C4' energy: -57.434 flat angles P-C4'-P energy: -28.742 tors. eta vs tors. theta energy: -57.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -462.514417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.514417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.514417 (E_RNA) where: Base-Base interactions energy: -281.993 where: short stacking energy: -168.070 Base-Backbone interact. energy: 6.328 local terms energy: -186.849266 where: bonds (distance) C4'-P energy: -39.035 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -40.696 flat angles P-C4'-P energy: -37.937 tors. eta vs tors. theta energy: -21.239 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: 8, replica: 5 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -418.708453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.708453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.708453 (E_RNA) where: Base-Base interactions energy: -209.497 where: short stacking energy: -116.832 Base-Backbone interact. energy: -0.001 local terms energy: -209.209863 where: bonds (distance) C4'-P energy: -55.984 bonds (distance) P-C4' energy: -61.013 flat angles C4'-P-C4' energy: -40.724 flat angles P-C4'-P energy: -32.825 tors. eta vs tors. theta energy: -18.663 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: 8 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -413.248850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.248850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.248850 (E_RNA) where: Base-Base interactions energy: -221.463 where: short stacking energy: -124.838 Base-Backbone interact. energy: 1.828 local terms energy: -193.613640 where: bonds (distance) C4'-P energy: -54.728 bonds (distance) P-C4' energy: -40.375 flat angles C4'-P-C4' energy: -49.167 flat angles P-C4'-P energy: -34.528 tors. eta vs tors. theta energy: -14.816 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: 10, replica: 7 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -284.208781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.208781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.208781 (E_RNA) where: Base-Base interactions energy: -96.773 where: short stacking energy: -78.864 Base-Backbone interact. energy: -2.574 local terms energy: -184.862513 where: bonds (distance) C4'-P energy: -50.604 bonds (distance) P-C4' energy: -52.590 flat angles C4'-P-C4' energy: -56.640 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -8.250 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: 6 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -964.331526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.331526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.331526 (E_RNA) where: Base-Base interactions energy: -626.681 where: short stacking energy: -307.950 Base-Backbone interact. energy: -0.576 local terms energy: -337.074665 where: bonds (distance) C4'-P energy: -56.504 bonds (distance) P-C4' energy: -65.899 flat angles C4'-P-C4' energy: -67.797 flat angles P-C4'-P energy: -47.422 tors. eta vs tors. theta energy: -99.452 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: 2, replica: 9 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -923.206249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.206249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.206249 (E_RNA) where: Base-Base interactions energy: -630.572 where: short stacking energy: -257.088 Base-Backbone interact. energy: -4.850 local terms energy: -287.783535 where: bonds (distance) C4'-P energy: -56.129 bonds (distance) P-C4' energy: -57.727 flat angles C4'-P-C4' energy: -65.968 flat angles P-C4'-P energy: -44.464 tors. eta vs tors. theta energy: -63.495 Dist. restrs. and SS energy: 0.000 (S_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: 56 Temperature: 1.000000 Total energy: -874.608337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.608337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.608337 (E_RNA) where: Base-Base interactions energy: -569.436 where: short stacking energy: -281.271 Base-Backbone interact. energy: 1.547 local terms energy: -306.719060 where: bonds (distance) C4'-P energy: -58.793 bonds (distance) P-C4' energy: -62.495 flat angles C4'-P-C4' energy: -67.203 flat angles P-C4'-P energy: -43.692 tors. eta vs tors. theta energy: -74.536 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: 1 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -844.100766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.100766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.100766 (E_RNA) where: Base-Base interactions energy: -561.060 where: short stacking energy: -256.515 Base-Backbone interact. energy: -0.253 local terms energy: -282.787815 where: bonds (distance) C4'-P energy: -65.864 bonds (distance) P-C4' energy: -53.998 flat angles C4'-P-C4' energy: -56.369 flat angles P-C4'-P energy: -39.201 tors. eta vs tors. theta energy: -67.356 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: 5, replica: 10 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -755.853055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.853055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.853055 (E_RNA) where: Base-Base interactions energy: -488.464 where: short stacking energy: -229.749 Base-Backbone interact. energy: -1.056 local terms energy: -266.332864 where: bonds (distance) C4'-P energy: -48.166 bonds (distance) P-C4' energy: -58.150 flat angles C4'-P-C4' energy: -66.684 flat angles P-C4'-P energy: -35.983 tors. eta vs tors. theta energy: -57.349 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: 6, replica: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -661.315679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.315679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.315679 (E_RNA) where: Base-Base interactions energy: -408.171 where: short stacking energy: -195.386 Base-Backbone interact. energy: -1.602 local terms energy: -251.542129 where: bonds (distance) C4'-P energy: -46.821 bonds (distance) P-C4' energy: -58.656 flat angles C4'-P-C4' energy: -53.382 flat angles P-C4'-P energy: -41.635 tors. eta vs tors. theta energy: -51.048 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: 7, replica: 5 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -447.910140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.910140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.910140 (E_RNA) where: Base-Base interactions energy: -247.953 where: short stacking energy: -131.346 Base-Backbone interact. energy: 0.592 local terms energy: -200.548881 where: bonds (distance) C4'-P energy: -50.542 bonds (distance) P-C4' energy: -55.374 flat angles C4'-P-C4' energy: -46.803 flat angles P-C4'-P energy: -32.530 tors. eta vs tors. theta energy: -15.301 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: 8, replica: 3 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -451.436752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.436752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.436752 (E_RNA) where: Base-Base interactions energy: -243.348 where: short stacking energy: -140.687 Base-Backbone interact. energy: -3.580 local terms energy: -204.508430 where: bonds (distance) C4'-P energy: -57.086 bonds (distance) P-C4' energy: -61.813 flat angles C4'-P-C4' energy: -46.378 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -20.452 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: 8 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -372.109020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.109020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.109020 (E_RNA) where: Base-Base interactions energy: -186.491 where: short stacking energy: -99.934 Base-Backbone interact. energy: 1.105 local terms energy: -186.723104 where: bonds (distance) C4'-P energy: -45.946 bonds (distance) P-C4' energy: -51.016 flat angles C4'-P-C4' energy: -52.331 flat angles P-C4'-P energy: -38.216 tors. eta vs tors. theta energy: 0.786 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: 10, replica: 7 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -243.483292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.483292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.483292 (E_RNA) where: Base-Base interactions energy: -78.016 where: short stacking energy: -69.883 Base-Backbone interact. energy: 0.774 local terms energy: -166.241590 where: bonds (distance) C4'-P energy: -44.491 bonds (distance) P-C4' energy: -56.565 flat angles C4'-P-C4' energy: -38.069 flat angles P-C4'-P energy: -30.693 tors. eta vs tors. theta energy: 3.577 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: 6 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -957.801114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.801114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.801114 (E_RNA) where: Base-Base interactions energy: -635.415 where: short stacking energy: -288.413 Base-Backbone interact. energy: -0.420 local terms energy: -321.966016 where: bonds (distance) C4'-P energy: -63.314 bonds (distance) P-C4' energy: -55.851 flat angles C4'-P-C4' energy: -67.075 flat angles P-C4'-P energy: -49.643 tors. eta vs tors. theta energy: -86.084 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: 2, replica: 9 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -934.309138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.309138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.309138 (E_RNA) where: Base-Base interactions energy: -638.684 where: short stacking energy: -288.450 Base-Backbone interact. energy: 0.118 local terms energy: -295.743270 where: bonds (distance) C4'-P energy: -57.164 bonds (distance) P-C4' energy: -60.496 flat angles C4'-P-C4' energy: -66.071 flat angles P-C4'-P energy: -40.777 tors. eta vs tors. theta energy: -71.235 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: 3, replica: 2 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -846.777462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.777462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.777462 (E_RNA) where: Base-Base interactions energy: -568.502 where: short stacking energy: -267.015 Base-Backbone interact. energy: -1.085 local terms energy: -277.190097 where: bonds (distance) C4'-P energy: -58.396 bonds (distance) P-C4' energy: -53.667 flat angles C4'-P-C4' energy: -63.682 flat angles P-C4'-P energy: -34.921 tors. eta vs tors. theta energy: -66.524 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: 1 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -820.022897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.022897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.022897 (E_RNA) where: Base-Base interactions energy: -546.501 where: short stacking energy: -262.513 Base-Backbone interact. energy: 0.974 local terms energy: -274.495605 where: bonds (distance) C4'-P energy: -51.852 bonds (distance) P-C4' energy: -46.210 flat angles C4'-P-C4' energy: -64.466 flat angles P-C4'-P energy: -43.019 tors. eta vs tors. theta energy: -68.949 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: 10 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -742.421447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.421447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.421447 (E_RNA) where: Base-Base interactions energy: -483.776 where: short stacking energy: -221.843 Base-Backbone interact. energy: -1.078 local terms energy: -257.567419 where: bonds (distance) C4'-P energy: -35.865 bonds (distance) P-C4' energy: -65.016 flat angles C4'-P-C4' energy: -63.128 flat angles P-C4'-P energy: -41.586 tors. eta vs tors. theta energy: -51.972 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: 6, replica: 4 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -673.490579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.490579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.490579 (E_RNA) where: Base-Base interactions energy: -448.181 where: short stacking energy: -188.508 Base-Backbone interact. energy: -0.637 local terms energy: -224.673221 where: bonds (distance) C4'-P energy: -41.458 bonds (distance) P-C4' energy: -49.434 flat angles C4'-P-C4' energy: -55.160 flat angles P-C4'-P energy: -34.602 tors. eta vs tors. theta energy: -44.019 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: 5 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -402.844937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.844937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.844937 (E_RNA) where: Base-Base interactions energy: -219.937 where: short stacking energy: -109.998 Base-Backbone interact. energy: 1.368 local terms energy: -184.275959 where: bonds (distance) C4'-P energy: -52.770 bonds (distance) P-C4' energy: -52.671 flat angles C4'-P-C4' energy: -54.810 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -1.718 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: 8 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -415.171274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.171274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.171274 (E_RNA) where: Base-Base interactions energy: -228.030 where: short stacking energy: -105.479 Base-Backbone interact. energy: 2.207 local terms energy: -189.348802 where: bonds (distance) C4'-P energy: -61.290 bonds (distance) P-C4' energy: -52.477 flat angles C4'-P-C4' energy: -47.998 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -9.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -412.136540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.136540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.136540 (E_RNA) where: Base-Base interactions energy: -230.675 where: short stacking energy: -130.299 Base-Backbone interact. energy: -0.672 local terms energy: -180.789903 where: bonds (distance) C4'-P energy: -44.981 bonds (distance) P-C4' energy: -37.918 flat angles C4'-P-C4' energy: -53.192 flat angles P-C4'-P energy: -34.967 tors. eta vs tors. theta energy: -9.732 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: 7 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -269.588961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.588961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.588961 (E_RNA) where: Base-Base interactions energy: -101.340 where: short stacking energy: -80.631 Base-Backbone interact. energy: -1.057 local terms energy: -167.191996 where: bonds (distance) C4'-P energy: -49.339 bonds (distance) P-C4' energy: -47.051 flat angles C4'-P-C4' energy: -47.331 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: 2.746 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: 6 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -975.644630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.644630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.644630 (E_RNA) where: Base-Base interactions energy: -646.210 where: short stacking energy: -293.898 Base-Backbone interact. energy: -0.580 local terms energy: -328.854767 where: bonds (distance) C4'-P energy: -66.454 bonds (distance) P-C4' energy: -66.504 flat angles C4'-P-C4' energy: -62.501 flat angles P-C4'-P energy: -45.743 tors. eta vs tors. theta energy: -87.653 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: 2, replica: 9 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -931.273043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.273043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.273043 (E_RNA) where: Base-Base interactions energy: -641.094 where: short stacking energy: -253.849 Base-Backbone interact. energy: 0.550 local terms energy: -290.729349 where: bonds (distance) C4'-P energy: -65.599 bonds (distance) P-C4' energy: -58.012 flat angles C4'-P-C4' energy: -63.746 flat angles P-C4'-P energy: -33.494 tors. eta vs tors. theta energy: -69.879 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: 3, replica: 1 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -866.887512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.887512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.887512 (E_RNA) where: Base-Base interactions energy: -571.589 where: short stacking energy: -272.634 Base-Backbone interact. energy: -1.717 local terms energy: -293.582001 where: bonds (distance) C4'-P energy: -49.778 bonds (distance) P-C4' energy: -62.864 flat angles C4'-P-C4' energy: -64.206 flat angles P-C4'-P energy: -40.507 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: 4, replica: 2 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -825.913623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.913623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.913623 (E_RNA) where: Base-Base interactions energy: -533.448 where: short stacking energy: -250.076 Base-Backbone interact. energy: -2.406 local terms energy: -290.058962 where: bonds (distance) C4'-P energy: -56.752 bonds (distance) P-C4' energy: -61.738 flat angles C4'-P-C4' energy: -63.982 flat angles P-C4'-P energy: -43.159 tors. eta vs tors. theta energy: -64.428 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: 5, replica: 10 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -756.967535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.967535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.967535 (E_RNA) where: Base-Base interactions energy: -509.603 where: short stacking energy: -224.089 Base-Backbone interact. energy: 0.295 local terms energy: -247.659752 where: bonds (distance) C4'-P energy: -53.087 bonds (distance) P-C4' energy: -54.006 flat angles C4'-P-C4' energy: -47.618 flat angles P-C4'-P energy: -42.777 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.000 (S_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: 58 Temperature: 1.150000 Total energy: -652.175004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.175004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.175004 (E_RNA) where: Base-Base interactions energy: -404.629 where: short stacking energy: -210.019 Base-Backbone interact. energy: -0.558 local terms energy: -246.987313 where: bonds (distance) C4'-P energy: -47.037 bonds (distance) P-C4' energy: -57.093 flat angles C4'-P-C4' energy: -55.620 flat angles P-C4'-P energy: -37.520 tors. eta vs tors. theta energy: -49.717 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: 7, replica: 8 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -454.804308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.804308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.804308 (E_RNA) where: Base-Base interactions energy: -249.558 where: short stacking energy: -123.110 Base-Backbone interact. energy: -1.320 local terms energy: -203.926166 where: bonds (distance) C4'-P energy: -61.551 bonds (distance) P-C4' energy: -51.920 flat angles C4'-P-C4' energy: -49.522 flat angles P-C4'-P energy: -31.160 tors. eta vs tors. theta energy: -9.773 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: 5 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -360.940296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.940296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.940296 (E_RNA) where: Base-Base interactions energy: -187.645 where: short stacking energy: -125.712 Base-Backbone interact. energy: -0.574 local terms energy: -172.721854 where: bonds (distance) C4'-P energy: -44.665 bonds (distance) P-C4' energy: -53.173 flat angles C4'-P-C4' energy: -46.233 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -13.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -344.847639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.847639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.847639 (E_RNA) where: Base-Base interactions energy: -175.806 where: short stacking energy: -105.003 Base-Backbone interact. energy: -0.915 local terms energy: -168.126769 where: bonds (distance) C4'-P energy: -54.854 bonds (distance) P-C4' energy: -47.165 flat angles C4'-P-C4' energy: -44.612 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -6.649 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: 7 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -245.503347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.503347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.503347 (E_RNA) where: Base-Base interactions energy: -82.817 where: short stacking energy: -74.336 Base-Backbone interact. energy: 0.614 local terms energy: -163.300539 where: bonds (distance) C4'-P energy: -42.328 bonds (distance) P-C4' energy: -47.725 flat angles C4'-P-C4' energy: -47.961 flat angles P-C4'-P energy: -29.135 tors. eta vs tors. theta energy: 3.849 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: 6 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -978.614897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.614897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.614897 (E_RNA) where: Base-Base interactions energy: -640.859 where: short stacking energy: -303.763 Base-Backbone interact. energy: -0.902 local terms energy: -336.853928 where: bonds (distance) C4'-P energy: -56.008 bonds (distance) P-C4' energy: -67.743 flat angles C4'-P-C4' energy: -67.340 flat angles P-C4'-P energy: -49.199 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: 2, replica: 9 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -936.839191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.839191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.839191 (E_RNA) where: Base-Base interactions energy: -643.340 where: short stacking energy: -254.256 Base-Backbone interact. energy: -1.732 local terms energy: -291.767103 where: bonds (distance) C4'-P energy: -58.390 bonds (distance) P-C4' energy: -60.127 flat angles C4'-P-C4' energy: -60.344 flat angles P-C4'-P energy: -46.376 tors. eta vs tors. theta energy: -66.531 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: 3, replica: 1 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -875.074271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.074271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.074271 (E_RNA) where: Base-Base interactions energy: -568.257 where: short stacking energy: -270.779 Base-Backbone interact. energy: -1.442 local terms energy: -305.375349 where: bonds (distance) C4'-P energy: -59.192 bonds (distance) P-C4' energy: -64.304 flat angles C4'-P-C4' energy: -67.669 flat angles P-C4'-P energy: -43.469 tors. eta vs tors. theta energy: -70.742 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: 4, replica: 2 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -822.702476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.702476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.702476 (E_RNA) where: Base-Base interactions energy: -536.132 where: short stacking energy: -244.408 Base-Backbone interact. energy: -2.168 local terms energy: -284.402455 where: bonds (distance) C4'-P energy: -52.109 bonds (distance) P-C4' energy: -65.285 flat angles C4'-P-C4' energy: -65.945 flat angles P-C4'-P energy: -37.054 tors. eta vs tors. theta energy: -64.010 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: 5, replica: 10 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -774.277833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.277833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.277833 (E_RNA) where: Base-Base interactions energy: -509.557 where: short stacking energy: -232.475 Base-Backbone interact. energy: 0.732 local terms energy: -265.452685 where: bonds (distance) C4'-P energy: -57.256 bonds (distance) P-C4' energy: -55.582 flat angles C4'-P-C4' energy: -66.924 flat angles P-C4'-P energy: -35.129 tors. eta vs tors. theta energy: -50.561 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: 6, replica: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -674.609156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.609156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.609156 (E_RNA) where: Base-Base interactions energy: -425.075 where: short stacking energy: -181.343 Base-Backbone interact. energy: -1.292 local terms energy: -248.241938 where: bonds (distance) C4'-P energy: -56.949 bonds (distance) P-C4' energy: -59.445 flat angles C4'-P-C4' energy: -63.220 flat angles P-C4'-P energy: -30.927 tors. eta vs tors. theta energy: -37.702 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: 8 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -461.565907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.565907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.565907 (E_RNA) where: Base-Base interactions energy: -250.035 where: short stacking energy: -150.053 Base-Backbone interact. energy: -1.878 local terms energy: -209.653078 where: bonds (distance) C4'-P energy: -60.595 bonds (distance) P-C4' energy: -56.690 flat angles C4'-P-C4' energy: -53.862 flat angles P-C4'-P energy: -31.203 tors. eta vs tors. theta energy: -7.303 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: 8, replica: 5 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -391.873226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.873226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.873226 (E_RNA) where: Base-Base interactions energy: -191.650 where: short stacking energy: -116.859 Base-Backbone interact. energy: -1.993 local terms energy: -198.229900 where: bonds (distance) C4'-P energy: -57.461 bonds (distance) P-C4' energy: -60.336 flat angles C4'-P-C4' energy: -40.901 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -15.585 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: 3 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -343.151353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.151353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.151353 (E_RNA) where: Base-Base interactions energy: -157.898 where: short stacking energy: -98.869 Base-Backbone interact. energy: 1.918 local terms energy: -187.171079 where: bonds (distance) C4'-P energy: -49.623 bonds (distance) P-C4' energy: -63.923 flat angles C4'-P-C4' energy: -44.487 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -8.864 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: 10, replica: 7 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -263.456084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.456084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.456084 (E_RNA) where: Base-Base interactions energy: -83.674 where: short stacking energy: -82.689 Base-Backbone interact. energy: -0.816 local terms energy: -178.966340 where: bonds (distance) C4'-P energy: -45.181 bonds (distance) P-C4' energy: -55.029 flat angles C4'-P-C4' energy: -46.475 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -6.624 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: 6 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -967.097788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.097788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.097788 (E_RNA) where: Base-Base interactions energy: -637.770 where: short stacking energy: -305.405 Base-Backbone interact. energy: -0.886 local terms energy: -328.441761 where: bonds (distance) C4'-P energy: -65.408 bonds (distance) P-C4' energy: -53.799 flat angles C4'-P-C4' energy: -70.090 flat angles P-C4'-P energy: -45.665 tors. eta vs tors. theta energy: -93.480 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: 9 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -948.841501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.841501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.841501 (E_RNA) where: Base-Base interactions energy: -629.679 where: short stacking energy: -268.456 Base-Backbone interact. energy: -1.710 local terms energy: -317.452358 where: bonds (distance) C4'-P energy: -66.293 bonds (distance) P-C4' energy: -65.648 flat angles C4'-P-C4' energy: -68.656 flat angles P-C4'-P energy: -46.748 tors. eta vs tors. theta energy: -70.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -893.859210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.859210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.859210 (E_RNA) where: Base-Base interactions energy: -597.146 where: short stacking energy: -254.678 Base-Backbone interact. energy: -1.663 local terms energy: -295.049713 where: bonds (distance) C4'-P energy: -57.684 bonds (distance) P-C4' energy: -57.707 flat angles C4'-P-C4' energy: -67.116 flat angles P-C4'-P energy: -38.153 tors. eta vs tors. theta energy: -74.390 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: 4, replica: 2 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -829.376632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.376632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.376632 (E_RNA) where: Base-Base interactions energy: -540.997 where: short stacking energy: -268.846 Base-Backbone interact. energy: -1.390 local terms energy: -286.989873 where: bonds (distance) C4'-P energy: -57.601 bonds (distance) P-C4' energy: -56.776 flat angles C4'-P-C4' energy: -57.899 flat angles P-C4'-P energy: -38.337 tors. eta vs tors. theta energy: -76.377 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: 5, replica: 10 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -757.522644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.522644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.522644 (E_RNA) where: Base-Base interactions energy: -499.383 where: short stacking energy: -213.018 Base-Backbone interact. energy: 1.274 local terms energy: -259.413576 where: bonds (distance) C4'-P energy: -63.232 bonds (distance) P-C4' energy: -54.412 flat angles C4'-P-C4' energy: -53.614 flat angles P-C4'-P energy: -38.133 tors. eta vs tors. theta energy: -50.022 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: 6, replica: 4 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -672.615382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.615382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.615382 (E_RNA) where: Base-Base interactions energy: -429.880 where: short stacking energy: -191.994 Base-Backbone interact. energy: 3.768 local terms energy: -246.504106 where: bonds (distance) C4'-P energy: -55.268 bonds (distance) P-C4' energy: -60.510 flat angles C4'-P-C4' energy: -54.050 flat angles P-C4'-P energy: -34.119 tors. eta vs tors. theta energy: -42.557 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: 7, replica: 8 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -462.530175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.530175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.530175 (E_RNA) where: Base-Base interactions energy: -249.297 where: short stacking energy: -122.368 Base-Backbone interact. energy: -1.799 local terms energy: -211.433703 where: bonds (distance) C4'-P energy: -57.486 bonds (distance) P-C4' energy: -47.075 flat angles C4'-P-C4' energy: -47.711 flat angles P-C4'-P energy: -32.958 tors. eta vs tors. theta energy: -26.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -379.160645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.160645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.160645 (E_RNA) where: Base-Base interactions energy: -187.495 where: short stacking energy: -113.246 Base-Backbone interact. energy: -0.347 local terms energy: -191.318864 where: bonds (distance) C4'-P energy: -42.131 bonds (distance) P-C4' energy: -61.261 flat angles C4'-P-C4' energy: -42.025 flat angles P-C4'-P energy: -39.928 tors. eta vs tors. theta energy: -5.975 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: 9, replica: 3 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -369.970176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.970176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.970176 (E_RNA) where: Base-Base interactions energy: -197.441 where: short stacking energy: -106.688 Base-Backbone interact. energy: -0.847 local terms energy: -171.682113 where: bonds (distance) C4'-P energy: -47.215 bonds (distance) P-C4' energy: -42.150 flat angles C4'-P-C4' energy: -48.741 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -8.727 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: 7 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -272.351677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.351677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.351677 (E_RNA) where: Base-Base interactions energy: -101.905 where: short stacking energy: -78.781 Base-Backbone interact. energy: 3.529 local terms energy: -173.976358 where: bonds (distance) C4'-P energy: -56.311 bonds (distance) P-C4' energy: -54.329 flat angles C4'-P-C4' energy: -42.775 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: 1.761 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: 6 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1016.526423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.526423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.526423 (E_RNA) where: Base-Base interactions energy: -662.611 where: short stacking energy: -320.804 Base-Backbone interact. energy: -0.849 local terms energy: -353.066302 where: bonds (distance) C4'-P energy: -67.466 bonds (distance) P-C4' energy: -64.647 flat angles C4'-P-C4' energy: -74.431 flat angles P-C4'-P energy: -45.043 tors. eta vs tors. theta energy: -101.480 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: 9 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -934.980684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.980684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.980684 (E_RNA) where: Base-Base interactions energy: -634.810 where: short stacking energy: -276.644 Base-Backbone interact. energy: -4.253 local terms energy: -295.918209 where: bonds (distance) C4'-P energy: -52.587 bonds (distance) P-C4' energy: -56.444 flat angles C4'-P-C4' energy: -68.820 flat angles P-C4'-P energy: -40.213 tors. eta vs tors. theta energy: -77.855 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: 3, replica: 1 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -896.490374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.490374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.490374 (E_RNA) where: Base-Base interactions energy: -585.795 where: short stacking energy: -287.531 Base-Backbone interact. energy: -1.637 local terms energy: -309.058473 where: bonds (distance) C4'-P energy: -56.642 bonds (distance) P-C4' energy: -63.664 flat angles C4'-P-C4' energy: -63.652 flat angles P-C4'-P energy: -37.358 tors. eta vs tors. theta energy: -87.743 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: 4, replica: 2 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -827.161275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.161275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.161275 (E_RNA) where: Base-Base interactions energy: -544.760 where: short stacking energy: -243.368 Base-Backbone interact. energy: -0.690 local terms energy: -281.710807 where: bonds (distance) C4'-P energy: -53.389 bonds (distance) P-C4' energy: -51.844 flat angles C4'-P-C4' energy: -62.647 flat angles P-C4'-P energy: -38.785 tors. eta vs tors. theta energy: -75.046 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: 5, replica: 10 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -748.897850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.897850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.897850 (E_RNA) where: Base-Base interactions energy: -471.745 where: short stacking energy: -220.104 Base-Backbone interact. energy: -1.259 local terms energy: -275.894132 where: bonds (distance) C4'-P energy: -53.411 bonds (distance) P-C4' energy: -60.531 flat angles C4'-P-C4' energy: -61.264 flat angles P-C4'-P energy: -45.107 tors. eta vs tors. theta energy: -55.582 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: 6, replica: 4 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -701.418841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.418841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.418841 (E_RNA) where: Base-Base interactions energy: -437.293 where: short stacking energy: -199.185 Base-Backbone interact. energy: -1.736 local terms energy: -262.389731 where: bonds (distance) C4'-P energy: -56.310 bonds (distance) P-C4' energy: -58.323 flat angles C4'-P-C4' energy: -63.639 flat angles P-C4'-P energy: -31.646 tors. eta vs tors. theta energy: -52.472 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: 7, replica: 8 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -459.776928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.776928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.776928 (E_RNA) where: Base-Base interactions energy: -241.330 where: short stacking energy: -145.479 Base-Backbone interact. energy: 2.423 local terms energy: -220.869272 where: bonds (distance) C4'-P energy: -45.272 bonds (distance) P-C4' energy: -63.431 flat angles C4'-P-C4' energy: -58.457 flat angles P-C4'-P energy: -35.762 tors. eta vs tors. theta energy: -17.947 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: 8, replica: 3 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -393.030516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.030516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.030516 (E_RNA) where: Base-Base interactions energy: -184.640 where: short stacking energy: -113.737 Base-Backbone interact. energy: -1.243 local terms energy: -207.148372 where: bonds (distance) C4'-P energy: -55.699 bonds (distance) P-C4' energy: -60.464 flat angles C4'-P-C4' energy: -48.127 flat angles P-C4'-P energy: -34.275 tors. eta vs tors. theta energy: -8.583 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: 9, replica: 5 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -363.271998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.271998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.271998 (E_RNA) where: Base-Base interactions energy: -188.072 where: short stacking energy: -111.487 Base-Backbone interact. energy: 0.189 local terms energy: -175.388234 where: bonds (distance) C4'-P energy: -57.505 bonds (distance) P-C4' energy: -62.061 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -10.724 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: 7 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -258.367900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.367900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.367900 (E_RNA) where: Base-Base interactions energy: -94.675 where: short stacking energy: -81.402 Base-Backbone interact. energy: -1.063 local terms energy: -162.629841 where: bonds (distance) C4'-P energy: -40.862 bonds (distance) P-C4' energy: -58.798 flat angles C4'-P-C4' energy: -42.608 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: 6.613 Dist. restrs. and SS energy: 0.000 (S_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: 62 Temperature: 0.900000 Total energy: -1007.394290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.394290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.394290 (E_RNA) where: Base-Base interactions energy: -650.832 where: short stacking energy: -307.425 Base-Backbone interact. energy: -0.994 local terms energy: -355.567939 where: bonds (distance) C4'-P energy: -70.894 bonds (distance) P-C4' energy: -65.951 flat angles C4'-P-C4' energy: -73.176 flat angles P-C4'-P energy: -47.449 tors. eta vs tors. theta energy: -98.099 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: 2, replica: 9 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -905.333644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.333644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.333644 (E_RNA) where: Base-Base interactions energy: -613.118 where: short stacking energy: -263.065 Base-Backbone interact. energy: -0.897 local terms energy: -291.318799 where: bonds (distance) C4'-P energy: -58.860 bonds (distance) P-C4' energy: -59.402 flat angles C4'-P-C4' energy: -58.737 flat angles P-C4'-P energy: -44.369 tors. eta vs tors. theta energy: -69.950 Dist. restrs. and SS energy: 0.000 (S_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: 62 Temperature: 1.000000 Total energy: -929.609579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.609579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.609579 (E_RNA) where: Base-Base interactions energy: -623.061 where: short stacking energy: -283.149 Base-Backbone interact. energy: 1.850 local terms energy: -308.399038 where: bonds (distance) C4'-P energy: -64.182 bonds (distance) P-C4' energy: -60.673 flat angles C4'-P-C4' energy: -62.402 flat angles P-C4'-P energy: -38.241 tors. eta vs tors. theta energy: -82.901 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: 4, replica: 2 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -801.641152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.641152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.641152 (E_RNA) where: Base-Base interactions energy: -521.236 where: short stacking energy: -242.318 Base-Backbone interact. energy: 0.901 local terms energy: -281.305986 where: bonds (distance) C4'-P energy: -62.423 bonds (distance) P-C4' energy: -58.335 flat angles C4'-P-C4' energy: -59.849 flat angles P-C4'-P energy: -40.384 tors. eta vs tors. theta energy: -60.315 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: 5, replica: 10 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -731.825912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.825912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.825912 (E_RNA) where: Base-Base interactions energy: -465.966 where: short stacking energy: -216.979 Base-Backbone interact. energy: -2.320 local terms energy: -263.539621 where: bonds (distance) C4'-P energy: -62.482 bonds (distance) P-C4' energy: -54.015 flat angles C4'-P-C4' energy: -57.752 flat angles P-C4'-P energy: -39.693 tors. eta vs tors. theta energy: -49.598 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: 6, replica: 4 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -665.695778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.695778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.695778 (E_RNA) where: Base-Base interactions energy: -407.952 where: short stacking energy: -226.364 Base-Backbone interact. energy: -0.846 local terms energy: -256.897898 where: bonds (distance) C4'-P energy: -47.229 bonds (distance) P-C4' energy: -52.193 flat angles C4'-P-C4' energy: -54.174 flat angles P-C4'-P energy: -45.420 tors. eta vs tors. theta energy: -57.882 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: 7, replica: 8 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -467.590258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.590258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.590258 (E_RNA) where: Base-Base interactions energy: -259.491 where: short stacking energy: -117.812 Base-Backbone interact. energy: -2.378 local terms energy: -205.720349 where: bonds (distance) C4'-P energy: -54.985 bonds (distance) P-C4' energy: -58.296 flat angles C4'-P-C4' energy: -45.826 flat angles P-C4'-P energy: -32.537 tors. eta vs tors. theta energy: -14.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -402.720926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.720926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.720926 (E_RNA) where: Base-Base interactions energy: -209.991 where: short stacking energy: -140.423 Base-Backbone interact. energy: 0.428 local terms energy: -193.157601 where: bonds (distance) C4'-P energy: -44.653 bonds (distance) P-C4' energy: -49.426 flat angles C4'-P-C4' energy: -50.454 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -20.504 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: 9, replica: 5 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -370.197951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.197951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.197951 (E_RNA) where: Base-Base interactions energy: -185.694 where: short stacking energy: -112.433 Base-Backbone interact. energy: 0.139 local terms energy: -184.642525 where: bonds (distance) C4'-P energy: -52.175 bonds (distance) P-C4' energy: -61.189 flat angles C4'-P-C4' energy: -36.223 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: -7.126 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: 10, replica: 7 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -262.694683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.694683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.694683 (E_RNA) where: Base-Base interactions energy: -110.529 where: short stacking energy: -87.359 Base-Backbone interact. energy: -0.652 local terms energy: -151.514123 where: bonds (distance) C4'-P energy: -51.715 bonds (distance) P-C4' energy: -40.534 flat angles C4'-P-C4' energy: -48.323 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: 5.985 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: 6 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -993.530751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.530751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.530751 (E_RNA) where: Base-Base interactions energy: -659.018 where: short stacking energy: -316.576 Base-Backbone interact. energy: -0.200 local terms energy: -334.312692 where: bonds (distance) C4'-P energy: -67.474 bonds (distance) P-C4' energy: -57.281 flat angles C4'-P-C4' energy: -70.208 flat angles P-C4'-P energy: -45.407 tors. eta vs tors. theta energy: -93.943 Dist. restrs. and SS energy: 0.000 (S_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: 63 Temperature: 0.950000 Total energy: -903.543402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.543402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.543402 (E_RNA) where: Base-Base interactions energy: -596.478 where: short stacking energy: -273.063 Base-Backbone interact. energy: -2.086 local terms energy: -304.979114 where: bonds (distance) C4'-P energy: -66.698 bonds (distance) P-C4' energy: -61.601 flat angles C4'-P-C4' energy: -57.401 flat angles P-C4'-P energy: -45.528 tors. eta vs tors. theta energy: -73.752 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: 3, replica: 1 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -915.509562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.509562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.509562 (E_RNA) where: Base-Base interactions energy: -610.217 where: short stacking energy: -293.825 Base-Backbone interact. energy: -1.314 local terms energy: -303.978463 where: bonds (distance) C4'-P energy: -61.713 bonds (distance) P-C4' energy: -63.002 flat angles C4'-P-C4' energy: -60.397 flat angles P-C4'-P energy: -37.724 tors. eta vs tors. theta energy: -81.142 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: 4, replica: 2 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -824.319301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.319301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.319301 (E_RNA) where: Base-Base interactions energy: -519.332 where: short stacking energy: -246.707 Base-Backbone interact. energy: -0.489 local terms energy: -304.498127 where: bonds (distance) C4'-P energy: -57.257 bonds (distance) P-C4' energy: -63.422 flat angles C4'-P-C4' energy: -64.188 flat angles P-C4'-P energy: -44.199 tors. eta vs tors. theta energy: -75.433 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: 5, replica: 10 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -724.037794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.037794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.037794 (E_RNA) where: Base-Base interactions energy: -445.754 where: short stacking energy: -200.665 Base-Backbone interact. energy: -4.759 local terms energy: -273.524290 where: bonds (distance) C4'-P energy: -54.581 bonds (distance) P-C4' energy: -61.958 flat angles C4'-P-C4' energy: -63.101 flat angles P-C4'-P energy: -43.538 tors. eta vs tors. theta energy: -50.345 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: 4 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -668.115664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.115664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.115664 (E_RNA) where: Base-Base interactions energy: -418.658 where: short stacking energy: -208.270 Base-Backbone interact. energy: -0.629 local terms energy: -248.828599 where: bonds (distance) C4'-P energy: -47.450 bonds (distance) P-C4' energy: -55.813 flat angles C4'-P-C4' energy: -55.706 flat angles P-C4'-P energy: -43.012 tors. eta vs tors. theta energy: -46.848 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: 7, replica: 8 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -470.311039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.311039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.311039 (E_RNA) where: Base-Base interactions energy: -265.855 where: short stacking energy: -143.076 Base-Backbone interact. energy: -0.192 local terms energy: -204.264435 where: bonds (distance) C4'-P energy: -38.065 bonds (distance) P-C4' energy: -56.208 flat angles C4'-P-C4' energy: -51.545 flat angles P-C4'-P energy: -31.461 tors. eta vs tors. theta energy: -26.985 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: 8, replica: 3 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -493.643780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.643780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.643780 (E_RNA) where: Base-Base interactions energy: -313.668 where: short stacking energy: -134.209 Base-Backbone interact. energy: 7.852 local terms energy: -187.828019 where: bonds (distance) C4'-P energy: -54.817 bonds (distance) P-C4' energy: -48.825 flat angles C4'-P-C4' energy: -45.673 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -19.776 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: 9, replica: 5 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -366.484434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.484434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.484434 (E_RNA) where: Base-Base interactions energy: -203.484 where: short stacking energy: -128.640 Base-Backbone interact. energy: 0.028 local terms energy: -163.028509 where: bonds (distance) C4'-P energy: -41.064 bonds (distance) P-C4' energy: -49.499 flat angles C4'-P-C4' energy: -43.657 flat angles P-C4'-P energy: -28.866 tors. eta vs tors. theta energy: 0.057 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: 10, replica: 7 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -264.462962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.462962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.462962 (E_RNA) where: Base-Base interactions energy: -118.266 where: short stacking energy: -72.726 Base-Backbone interact. energy: 3.767 local terms energy: -149.963306 where: bonds (distance) C4'-P energy: -47.709 bonds (distance) P-C4' energy: -41.324 flat angles C4'-P-C4' energy: -42.519 flat angles P-C4'-P energy: -31.752 tors. eta vs tors. theta energy: 13.341 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: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1006.020862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.020862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.020862 (E_RNA) where: Base-Base interactions energy: -653.960 where: short stacking energy: -323.590 Base-Backbone interact. energy: -0.974 local terms energy: -351.086843 where: bonds (distance) C4'-P energy: -68.359 bonds (distance) P-C4' energy: -66.059 flat angles C4'-P-C4' energy: -70.272 flat angles P-C4'-P energy: -41.791 tors. eta vs tors. theta energy: -104.606 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: 2, replica: 9 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -905.434605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.434605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.434605 (E_RNA) where: Base-Base interactions energy: -613.131 where: short stacking energy: -243.964 Base-Backbone interact. energy: 5.863 local terms energy: -298.166534 where: bonds (distance) C4'-P energy: -58.444 bonds (distance) P-C4' energy: -62.792 flat angles C4'-P-C4' energy: -62.452 flat angles P-C4'-P energy: -44.971 tors. eta vs tors. theta energy: -69.508 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: 2 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -851.058422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.058422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.058422 (E_RNA) where: Base-Base interactions energy: -563.261 where: short stacking energy: -277.369 Base-Backbone interact. energy: -0.692 local terms energy: -287.105556 where: bonds (distance) C4'-P energy: -68.447 bonds (distance) P-C4' energy: -61.157 flat angles C4'-P-C4' energy: -57.209 flat angles P-C4'-P energy: -26.911 tors. eta vs tors. theta energy: -73.381 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: 4, replica: 1 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -897.458664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.458664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.458664 (E_RNA) where: Base-Base interactions energy: -599.833 where: short stacking energy: -265.653 Base-Backbone interact. energy: -1.976 local terms energy: -295.649674 where: bonds (distance) C4'-P energy: -53.243 bonds (distance) P-C4' energy: -60.841 flat angles C4'-P-C4' energy: -65.601 flat angles P-C4'-P energy: -44.290 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: 5, replica: 10 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -723.581027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.581027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.581027 (E_RNA) where: Base-Base interactions energy: -465.191 where: short stacking energy: -205.597 Base-Backbone interact. energy: -1.291 local terms energy: -257.098796 where: bonds (distance) C4'-P energy: -61.353 bonds (distance) P-C4' energy: -62.866 flat angles C4'-P-C4' energy: -58.865 flat angles P-C4'-P energy: -37.426 tors. eta vs tors. theta energy: -36.589 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: 6, replica: 4 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -656.012749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.012749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.012749 (E_RNA) where: Base-Base interactions energy: -429.217 where: short stacking energy: -200.634 Base-Backbone interact. energy: 0.455 local terms energy: -227.250836 where: bonds (distance) C4'-P energy: -54.119 bonds (distance) P-C4' energy: -52.192 flat angles C4'-P-C4' energy: -53.718 flat angles P-C4'-P energy: -30.051 tors. eta vs tors. theta energy: -37.171 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: 7, replica: 3 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -516.930981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.930981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.930981 (E_RNA) where: Base-Base interactions energy: -276.679 where: short stacking energy: -159.684 Base-Backbone interact. energy: 0.172 local terms energy: -240.424305 where: bonds (distance) C4'-P energy: -42.074 bonds (distance) P-C4' energy: -65.280 flat angles C4'-P-C4' energy: -67.644 flat angles P-C4'-P energy: -30.427 tors. eta vs tors. theta energy: -35.000 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: 8, replica: 8 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -433.189950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.189950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.189950 (E_RNA) where: Base-Base interactions energy: -232.579 where: short stacking energy: -108.189 Base-Backbone interact. energy: -0.775 local terms energy: -199.836337 where: bonds (distance) C4'-P energy: -59.954 bonds (distance) P-C4' energy: -59.932 flat angles C4'-P-C4' energy: -51.224 flat angles P-C4'-P energy: -25.430 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: 9, replica: 5 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -356.787199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.787199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.787199 (E_RNA) where: Base-Base interactions energy: -155.524 where: short stacking energy: -92.913 Base-Backbone interact. energy: -1.089 local terms energy: -200.173891 where: bonds (distance) C4'-P energy: -64.402 bonds (distance) P-C4' energy: -53.702 flat angles C4'-P-C4' energy: -40.594 flat angles P-C4'-P energy: -30.567 tors. eta vs tors. theta energy: -10.908 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: 10, replica: 7 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -267.582824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.582824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.582824 (E_RNA) where: Base-Base interactions energy: -92.820 where: short stacking energy: -62.054 Base-Backbone interact. energy: -0.142 local terms energy: -174.620911 where: bonds (distance) C4'-P energy: -41.500 bonds (distance) P-C4' energy: -63.787 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -41.784 tors. eta vs tors. theta energy: 3.969 Dist. restrs. and SS energy: 0.000 (S_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: 65 Temperature: 0.900000 Total energy: -997.370555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.370555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.370555 (E_RNA) where: Base-Base interactions energy: -666.596 where: short stacking energy: -300.297 Base-Backbone interact. energy: 0.723 local terms energy: -331.497239 where: bonds (distance) C4'-P energy: -58.044 bonds (distance) P-C4' energy: -58.964 flat angles C4'-P-C4' energy: -73.334 flat angles P-C4'-P energy: -46.974 tors. eta vs tors. theta energy: -94.182 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: 2 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -889.930670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.930670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.930670 (E_RNA) where: Base-Base interactions energy: -580.089 where: short stacking energy: -287.197 Base-Backbone interact. energy: 0.898 local terms energy: -310.739481 where: bonds (distance) C4'-P energy: -68.507 bonds (distance) P-C4' energy: -59.599 flat angles C4'-P-C4' energy: -63.594 flat angles P-C4'-P energy: -42.719 tors. eta vs tors. theta energy: -76.320 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: 3, replica: 9 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -886.760056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.760056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.760056 (E_RNA) where: Base-Base interactions energy: -613.989 where: short stacking energy: -262.571 Base-Backbone interact. energy: -2.397 local terms energy: -270.374040 where: bonds (distance) C4'-P energy: -51.430 bonds (distance) P-C4' energy: -58.158 flat angles C4'-P-C4' energy: -64.960 flat angles P-C4'-P energy: -29.026 tors. eta vs tors. theta energy: -66.801 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: 4, replica: 1 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -877.189363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.189363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.189363 (E_RNA) where: Base-Base interactions energy: -578.561 where: short stacking energy: -272.516 Base-Backbone interact. energy: 0.693 local terms energy: -299.320954 where: bonds (distance) C4'-P energy: -62.299 bonds (distance) P-C4' energy: -49.962 flat angles C4'-P-C4' energy: -66.432 flat angles P-C4'-P energy: -42.902 tors. eta vs tors. theta energy: -77.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -736.556349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.556349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.556349 (E_RNA) where: Base-Base interactions energy: -485.340 where: short stacking energy: -217.241 Base-Backbone interact. energy: 0.715 local terms energy: -251.931694 where: bonds (distance) C4'-P energy: -53.923 bonds (distance) P-C4' energy: -46.851 flat angles C4'-P-C4' energy: -66.894 flat angles P-C4'-P energy: -33.837 tors. eta vs tors. theta energy: -50.427 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: 6, replica: 4 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -654.912494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.912494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.912494 (E_RNA) where: Base-Base interactions energy: -406.803 where: short stacking energy: -190.928 Base-Backbone interact. energy: -1.324 local terms energy: -246.784609 where: bonds (distance) C4'-P energy: -55.861 bonds (distance) P-C4' energy: -64.935 flat angles C4'-P-C4' energy: -50.943 flat angles P-C4'-P energy: -34.153 tors. eta vs tors. theta energy: -40.893 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: 3 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -489.346732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.346732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.346732 (E_RNA) where: Base-Base interactions energy: -277.480 where: short stacking energy: -143.363 Base-Backbone interact. energy: -1.423 local terms energy: -210.444350 where: bonds (distance) C4'-P energy: -56.457 bonds (distance) P-C4' energy: -50.168 flat angles C4'-P-C4' energy: -49.682 flat angles P-C4'-P energy: -40.670 tors. eta vs tors. theta energy: -13.467 Dist. restrs. and SS energy: 0.000 (S_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: 65 Temperature: 1.250000 Total energy: -452.782040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.782040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.782040 (E_RNA) where: Base-Base interactions energy: -253.156 where: short stacking energy: -139.439 Base-Backbone interact. energy: -0.972 local terms energy: -198.654149 where: bonds (distance) C4'-P energy: -36.969 bonds (distance) P-C4' energy: -60.869 flat angles C4'-P-C4' energy: -48.957 flat angles P-C4'-P energy: -32.082 tors. eta vs tors. theta energy: -19.777 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: 9, replica: 5 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -277.198525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.198525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.198525 (E_RNA) where: Base-Base interactions energy: -106.994 where: short stacking energy: -91.615 Base-Backbone interact. energy: -3.265 local terms energy: -166.939310 where: bonds (distance) C4'-P energy: -46.709 bonds (distance) P-C4' energy: -54.221 flat angles C4'-P-C4' energy: -45.079 flat angles P-C4'-P energy: -31.412 tors. eta vs tors. theta energy: 10.483 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: 7 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -259.069920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.069920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.069920 (E_RNA) where: Base-Base interactions energy: -86.043 where: short stacking energy: -54.154 Base-Backbone interact. energy: -1.042 local terms energy: -171.984257 where: bonds (distance) C4'-P energy: -49.670 bonds (distance) P-C4' energy: -57.907 flat angles C4'-P-C4' energy: -46.689 flat angles P-C4'-P energy: -32.444 tors. eta vs tors. theta energy: 14.726 Dist. restrs. and SS energy: 0.000 (S_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: 66 Temperature: 0.900000 Total energy: -1011.123360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.123360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.123360 (E_RNA) where: Base-Base interactions energy: -668.430 where: short stacking energy: -324.382 Base-Backbone interact. energy: -1.672 local terms energy: -341.020967 where: bonds (distance) C4'-P energy: -68.889 bonds (distance) P-C4' energy: -58.980 flat angles C4'-P-C4' energy: -66.019 flat angles P-C4'-P energy: -45.077 tors. eta vs tors. theta energy: -102.056 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: 2, replica: 2 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -876.212016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.212016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.212016 (E_RNA) where: Base-Base interactions energy: -556.085 where: short stacking energy: -261.069 Base-Backbone interact. energy: 0.220 local terms energy: -320.347382 where: bonds (distance) C4'-P energy: -62.212 bonds (distance) P-C4' energy: -69.936 flat angles C4'-P-C4' energy: -70.116 flat angles P-C4'-P energy: -47.419 tors. eta vs tors. theta energy: -70.665 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: 3, replica: 9 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -876.389797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.389797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.389797 (E_RNA) where: Base-Base interactions energy: -583.108 where: short stacking energy: -250.900 Base-Backbone interact. energy: 2.935 local terms energy: -296.216910 where: bonds (distance) C4'-P energy: -64.248 bonds (distance) P-C4' energy: -64.940 flat angles C4'-P-C4' energy: -62.597 flat angles P-C4'-P energy: -45.302 tors. eta vs tors. theta energy: -59.130 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: 4, replica: 1 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -893.905319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.905319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.905319 (E_RNA) where: Base-Base interactions energy: -587.544 where: short stacking energy: -278.428 Base-Backbone interact. energy: -1.319 local terms energy: -305.041787 where: bonds (distance) C4'-P energy: -62.475 bonds (distance) P-C4' energy: -61.230 flat angles C4'-P-C4' energy: -61.275 flat angles P-C4'-P energy: -38.058 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: 5, replica: 4 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -685.409955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.409955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.409955 (E_RNA) where: Base-Base interactions energy: -445.185 where: short stacking energy: -208.651 Base-Backbone interact. energy: -0.378 local terms energy: -239.847094 where: bonds (distance) C4'-P energy: -48.901 bonds (distance) P-C4' energy: -51.955 flat angles C4'-P-C4' energy: -52.692 flat angles P-C4'-P energy: -42.593 tors. eta vs tors. theta energy: -43.706 Dist. restrs. and SS energy: 0.000 (S_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: 66 Temperature: 1.150000 Total energy: -701.378500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.378500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.378500 (E_RNA) where: Base-Base interactions energy: -432.414 where: short stacking energy: -189.805 Base-Backbone interact. energy: -2.101 local terms energy: -266.862736 where: bonds (distance) C4'-P energy: -61.928 bonds (distance) P-C4' energy: -56.672 flat angles C4'-P-C4' energy: -62.550 flat angles P-C4'-P energy: -36.979 tors. eta vs tors. theta energy: -48.735 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: 7, replica: 3 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -520.657182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.657182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.657182 (E_RNA) where: Base-Base interactions energy: -269.643 where: short stacking energy: -153.300 Base-Backbone interact. energy: -0.960 local terms energy: -250.054522 where: bonds (distance) C4'-P energy: -62.623 bonds (distance) P-C4' energy: -60.002 flat angles C4'-P-C4' energy: -54.336 flat angles P-C4'-P energy: -37.575 tors. eta vs tors. theta energy: -35.518 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: 8, replica: 8 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -458.286126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.286126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.286126 (E_RNA) where: Base-Base interactions energy: -249.078 where: short stacking energy: -136.821 Base-Backbone interact. energy: -0.721 local terms energy: -208.487662 where: bonds (distance) C4'-P energy: -48.498 bonds (distance) P-C4' energy: -54.461 flat angles C4'-P-C4' energy: -59.557 flat angles P-C4'-P energy: -34.773 tors. eta vs tors. theta energy: -11.198 Dist. restrs. and SS energy: 0.000 (S_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: 66 Temperature: 1.300000 Total energy: -263.640101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.640101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.640101 (E_RNA) where: Base-Base interactions energy: -80.443 where: short stacking energy: -72.365 Base-Backbone interact. energy: -0.811 local terms energy: -182.386202 where: bonds (distance) C4'-P energy: -52.590 bonds (distance) P-C4' energy: -53.378 flat angles C4'-P-C4' energy: -42.034 flat angles P-C4'-P energy: -30.385 tors. eta vs tors. theta energy: -3.999 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: 10, replica: 5 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -252.707131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.707131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.707131 (E_RNA) where: Base-Base interactions energy: -87.283 where: short stacking energy: -74.238 Base-Backbone interact. energy: -1.817 local terms energy: -163.607227 where: bonds (distance) C4'-P energy: -48.677 bonds (distance) P-C4' energy: -57.919 flat angles C4'-P-C4' energy: -35.587 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: 0.728 Dist. restrs. and SS energy: 0.000 (S_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: 67 Temperature: 0.900000 Total energy: -1010.696097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.696097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.696097 (E_RNA) where: Base-Base interactions energy: -671.165 where: short stacking energy: -325.152 Base-Backbone interact. energy: 0.495 local terms energy: -340.025869 where: bonds (distance) C4'-P energy: -56.697 bonds (distance) P-C4' energy: -54.786 flat angles C4'-P-C4' energy: -76.372 flat angles P-C4'-P energy: -48.430 tors. eta vs tors. theta energy: -103.741 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: 2, replica: 9 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -912.079689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.079689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.079689 (E_RNA) where: Base-Base interactions energy: -604.916 where: short stacking energy: -256.302 Base-Backbone interact. energy: 0.391 local terms energy: -307.554603 where: bonds (distance) C4'-P energy: -61.885 bonds (distance) P-C4' energy: -60.988 flat angles C4'-P-C4' energy: -71.366 flat angles P-C4'-P energy: -50.952 tors. eta vs tors. theta energy: -62.364 Dist. restrs. and SS energy: 0.000 (S_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: 67 Temperature: 1.000000 Total energy: -861.963784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.963784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.963784 (E_RNA) where: Base-Base interactions energy: -565.639 where: short stacking energy: -264.951 Base-Backbone interact. energy: 2.952 local terms energy: -299.277118 where: bonds (distance) C4'-P energy: -48.588 bonds (distance) P-C4' energy: -58.502 flat angles C4'-P-C4' energy: -72.170 flat angles P-C4'-P energy: -41.705 tors. eta vs tors. theta energy: -78.313 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: 1 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -888.819131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.819131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.819131 (E_RNA) where: Base-Base interactions energy: -587.429 where: short stacking energy: -270.493 Base-Backbone interact. energy: -1.315 local terms energy: -300.075429 where: bonds (distance) C4'-P energy: -52.537 bonds (distance) P-C4' energy: -58.410 flat angles C4'-P-C4' energy: -68.065 flat angles P-C4'-P energy: -42.043 tors. eta vs tors. theta energy: -79.020 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: 67 Temperature: 1.100000 Total energy: -687.145221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.145221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.145221 (E_RNA) where: Base-Base interactions energy: -442.201 where: short stacking energy: -205.962 Base-Backbone interact. energy: 1.921 local terms energy: -246.865109 where: bonds (distance) C4'-P energy: -46.772 bonds (distance) P-C4' energy: -63.063 flat angles C4'-P-C4' energy: -53.216 flat angles P-C4'-P energy: -32.791 tors. eta vs tors. theta energy: -51.023 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: 6, replica: 10 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -687.578318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.578318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.578318 (E_RNA) where: Base-Base interactions energy: -429.611 where: short stacking energy: -210.262 Base-Backbone interact. energy: -0.288 local terms energy: -257.679414 where: bonds (distance) C4'-P energy: -60.876 bonds (distance) P-C4' energy: -57.827 flat angles C4'-P-C4' energy: -59.256 flat angles P-C4'-P energy: -35.722 tors. eta vs tors. theta energy: -43.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -515.714158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.714158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.714158 (E_RNA) where: Base-Base interactions energy: -300.652 where: short stacking energy: -149.559 Base-Backbone interact. energy: 2.855 local terms energy: -217.916664 where: bonds (distance) C4'-P energy: -48.873 bonds (distance) P-C4' energy: -59.991 flat angles C4'-P-C4' energy: -54.221 flat angles P-C4'-P energy: -32.370 tors. eta vs tors. theta energy: -22.462 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: 8 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -432.316626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.316626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.316626 (E_RNA) where: Base-Base interactions energy: -222.685 where: short stacking energy: -124.497 Base-Backbone interact. energy: -1.883 local terms energy: -207.748705 where: bonds (distance) C4'-P energy: -45.939 bonds (distance) P-C4' energy: -59.914 flat angles C4'-P-C4' energy: -58.504 flat angles P-C4'-P energy: -29.153 tors. eta vs tors. theta energy: -14.239 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: 7 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -271.436253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.436253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.436253 (E_RNA) where: Base-Base interactions energy: -97.400 where: short stacking energy: -89.046 Base-Backbone interact. energy: 3.012 local terms energy: -177.048724 where: bonds (distance) C4'-P energy: -61.422 bonds (distance) P-C4' energy: -53.649 flat angles C4'-P-C4' energy: -46.111 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -0.244 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: 10, replica: 5 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -241.716539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.716539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.716539 (E_RNA) where: Base-Base interactions energy: -88.056 where: short stacking energy: -85.388 Base-Backbone interact. energy: -1.038 local terms energy: -152.622321 where: bonds (distance) C4'-P energy: -34.891 bonds (distance) P-C4' energy: -49.849 flat angles C4'-P-C4' energy: -48.229 flat angles P-C4'-P energy: -30.780 tors. eta vs tors. theta energy: 11.126 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: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1000.639149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.639149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.639149 (E_RNA) where: Base-Base interactions energy: -696.540 where: short stacking energy: -317.452 Base-Backbone interact. energy: -1.581 local terms energy: -302.518081 where: bonds (distance) C4'-P energy: -53.620 bonds (distance) P-C4' energy: -53.362 flat angles C4'-P-C4' energy: -64.650 flat angles P-C4'-P energy: -44.876 tors. eta vs tors. theta energy: -86.010 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: 9 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -931.155241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.155241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.155241 (E_RNA) where: Base-Base interactions energy: -651.563 where: short stacking energy: -271.177 Base-Backbone interact. energy: 2.555 local terms energy: -282.147223 where: bonds (distance) C4'-P energy: -57.749 bonds (distance) P-C4' energy: -54.684 flat angles C4'-P-C4' energy: -69.187 flat angles P-C4'-P energy: -35.801 tors. eta vs tors. theta energy: -64.725 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: 1 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -910.245107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.245107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.245107 (E_RNA) where: Base-Base interactions energy: -588.462 where: short stacking energy: -271.576 Base-Backbone interact. energy: -1.950 local terms energy: -319.832906 where: bonds (distance) C4'-P energy: -57.779 bonds (distance) P-C4' energy: -65.311 flat angles C4'-P-C4' energy: -64.605 flat angles P-C4'-P energy: -43.321 tors. eta vs tors. theta energy: -88.817 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: 4, replica: 2 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -844.978322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.978322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.978322 (E_RNA) where: Base-Base interactions energy: -547.338 where: short stacking energy: -251.486 Base-Backbone interact. energy: -1.349 local terms energy: -296.290900 where: bonds (distance) C4'-P energy: -59.056 bonds (distance) P-C4' energy: -60.556 flat angles C4'-P-C4' energy: -59.383 flat angles P-C4'-P energy: -41.142 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: 5, replica: 4 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -695.660144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.660144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.660144 (E_RNA) where: Base-Base interactions energy: -439.947 where: short stacking energy: -202.915 Base-Backbone interact. energy: -0.485 local terms energy: -255.228746 where: bonds (distance) C4'-P energy: -50.786 bonds (distance) P-C4' energy: -64.310 flat angles C4'-P-C4' energy: -56.933 flat angles P-C4'-P energy: -39.469 tors. eta vs tors. theta energy: -43.731 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: 6, replica: 10 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -676.792271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.792271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.792271 (E_RNA) where: Base-Base interactions energy: -440.467 where: short stacking energy: -204.937 Base-Backbone interact. energy: -0.044 local terms energy: -236.280594 where: bonds (distance) C4'-P energy: -40.067 bonds (distance) P-C4' energy: -50.227 flat angles C4'-P-C4' energy: -57.767 flat angles P-C4'-P energy: -40.184 tors. eta vs tors. theta energy: -48.036 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: 7, replica: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -490.410022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.410022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.410022 (E_RNA) where: Base-Base interactions energy: -257.400 where: short stacking energy: -121.734 Base-Backbone interact. energy: -2.040 local terms energy: -230.970237 where: bonds (distance) C4'-P energy: -52.867 bonds (distance) P-C4' energy: -64.757 flat angles C4'-P-C4' energy: -57.904 flat angles P-C4'-P energy: -40.408 tors. eta vs tors. theta energy: -15.035 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: 8 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -427.039187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.039187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.039187 (E_RNA) where: Base-Base interactions energy: -216.741 where: short stacking energy: -138.978 Base-Backbone interact. energy: -0.479 local terms energy: -209.819685 where: bonds (distance) C4'-P energy: -44.096 bonds (distance) P-C4' energy: -60.272 flat angles C4'-P-C4' energy: -53.069 flat angles P-C4'-P energy: -29.203 tors. eta vs tors. theta energy: -23.180 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: 9, replica: 7 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -312.694856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.694856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.694856 (E_RNA) where: Base-Base interactions energy: -115.655 where: short stacking energy: -97.669 Base-Backbone interact. energy: -2.140 local terms energy: -194.900215 where: bonds (distance) C4'-P energy: -53.959 bonds (distance) P-C4' energy: -48.469 flat angles C4'-P-C4' energy: -49.935 flat angles P-C4'-P energy: -33.301 tors. eta vs tors. theta energy: -9.236 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: 10, replica: 5 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -269.634747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.634747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.634747 (E_RNA) where: Base-Base interactions energy: -101.049 where: short stacking energy: -92.935 Base-Backbone interact. energy: 1.067 local terms energy: -169.652864 where: bonds (distance) C4'-P energy: -46.534 bonds (distance) P-C4' energy: -58.399 flat angles C4'-P-C4' energy: -38.082 flat angles P-C4'-P energy: -35.387 tors. eta vs tors. theta energy: 8.749 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: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -984.601291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.601291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.601291 (E_RNA) where: Base-Base interactions energy: -658.605 where: short stacking energy: -311.017 Base-Backbone interact. energy: -0.890 local terms energy: -325.105799 where: bonds (distance) C4'-P energy: -50.477 bonds (distance) P-C4' energy: -62.638 flat angles C4'-P-C4' energy: -68.662 flat angles P-C4'-P energy: -47.788 tors. eta vs tors. theta energy: -95.541 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: 2, replica: 9 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -935.150393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.150393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.150393 (E_RNA) where: Base-Base interactions energy: -638.231 where: short stacking energy: -252.045 Base-Backbone interact. energy: -4.782 local terms energy: -292.137654 where: bonds (distance) C4'-P energy: -58.525 bonds (distance) P-C4' energy: -60.598 flat angles C4'-P-C4' energy: -65.365 flat angles P-C4'-P energy: -44.015 tors. eta vs tors. theta energy: -63.635 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: 1 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -906.988047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.988047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.988047 (E_RNA) where: Base-Base interactions energy: -605.169 where: short stacking energy: -280.752 Base-Backbone interact. energy: -1.144 local terms energy: -300.675349 where: bonds (distance) C4'-P energy: -53.879 bonds (distance) P-C4' energy: -55.124 flat angles C4'-P-C4' energy: -73.141 flat angles P-C4'-P energy: -34.918 tors. eta vs tors. theta energy: -83.613 Dist. restrs. and SS energy: 0.000 (S_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: 69 Temperature: 1.050000 Total energy: -850.854818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.854818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.854818 (E_RNA) where: Base-Base interactions energy: -543.280 where: short stacking energy: -270.455 Base-Backbone interact. energy: -1.303 local terms energy: -306.271250 where: bonds (distance) C4'-P energy: -57.280 bonds (distance) P-C4' energy: -66.018 flat angles C4'-P-C4' energy: -66.683 flat angles P-C4'-P energy: -34.979 tors. eta vs tors. theta energy: -81.311 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: 5, replica: 4 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -706.472753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.472753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.472753 (E_RNA) where: Base-Base interactions energy: -445.526 where: short stacking energy: -202.136 Base-Backbone interact. energy: 2.663 local terms energy: -263.609347 where: bonds (distance) C4'-P energy: -61.752 bonds (distance) P-C4' energy: -59.241 flat angles C4'-P-C4' energy: -60.761 flat angles P-C4'-P energy: -42.058 tors. eta vs tors. theta energy: -39.798 Dist. restrs. and SS energy: 0.000 (S_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: 69 Temperature: 1.150000 Total energy: -769.098436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.098436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.098436 (E_RNA) where: Base-Base interactions energy: -510.555 where: short stacking energy: -232.514 Base-Backbone interact. energy: -0.187 local terms energy: -258.355813 where: bonds (distance) C4'-P energy: -52.991 bonds (distance) P-C4' energy: -57.283 flat angles C4'-P-C4' energy: -58.297 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -63.472 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: 7, replica: 3 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -506.154425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.154425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.154425 (E_RNA) where: Base-Base interactions energy: -287.421 where: short stacking energy: -174.426 Base-Backbone interact. energy: 0.138 local terms energy: -218.871315 where: bonds (distance) C4'-P energy: -45.239 bonds (distance) P-C4' energy: -47.278 flat angles C4'-P-C4' energy: -56.367 flat angles P-C4'-P energy: -29.444 tors. eta vs tors. theta energy: -40.543 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: 8, replica: 8 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -437.248715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.248715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.248715 (E_RNA) where: Base-Base interactions energy: -243.611 where: short stacking energy: -107.413 Base-Backbone interact. energy: -3.388 local terms energy: -190.249738 where: bonds (distance) C4'-P energy: -55.001 bonds (distance) P-C4' energy: -53.541 flat angles C4'-P-C4' energy: -43.697 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -11.569 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: 9, replica: 7 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -344.552755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.552755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.552755 (E_RNA) where: Base-Base interactions energy: -175.076 where: short stacking energy: -107.947 Base-Backbone interact. energy: 2.447 local terms energy: -171.924524 where: bonds (distance) C4'-P energy: -43.687 bonds (distance) P-C4' energy: -53.402 flat angles C4'-P-C4' energy: -35.328 flat angles P-C4'-P energy: -30.351 tors. eta vs tors. theta energy: -9.157 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: 10, replica: 5 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -263.843101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.843101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.843101 (E_RNA) where: Base-Base interactions energy: -91.538 where: short stacking energy: -85.975 Base-Backbone interact. energy: -1.034 local terms energy: -171.271525 where: bonds (distance) C4'-P energy: -46.816 bonds (distance) P-C4' energy: -60.450 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -32.964 tors. eta vs tors. theta energy: 1.923 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: 1, replica: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -995.841614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.841614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.841614 (E_RNA) where: Base-Base interactions energy: -674.349 where: short stacking energy: -308.439 Base-Backbone interact. energy: -1.560 local terms energy: -319.932648 where: bonds (distance) C4'-P energy: -58.016 bonds (distance) P-C4' energy: -64.517 flat angles C4'-P-C4' energy: -65.815 flat angles P-C4'-P energy: -38.811 tors. eta vs tors. theta energy: -92.774 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: 2, replica: 9 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -922.011323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.011323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.011323 (E_RNA) where: Base-Base interactions energy: -623.311 where: short stacking energy: -242.816 Base-Backbone interact. energy: -3.340 local terms energy: -295.360340 where: bonds (distance) C4'-P energy: -63.909 bonds (distance) P-C4' energy: -62.354 flat angles C4'-P-C4' energy: -64.413 flat angles P-C4'-P energy: -44.879 tors. eta vs tors. theta energy: -59.805 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: 3, replica: 1 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -909.343149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.343149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.343149 (E_RNA) where: Base-Base interactions energy: -602.990 where: short stacking energy: -277.523 Base-Backbone interact. energy: -1.174 local terms energy: -305.178455 where: bonds (distance) C4'-P energy: -53.288 bonds (distance) P-C4' energy: -60.972 flat angles C4'-P-C4' energy: -67.098 flat angles P-C4'-P energy: -37.554 tors. eta vs tors. theta energy: -86.267 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: 2 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -847.071019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.071019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.071019 (E_RNA) where: Base-Base interactions energy: -558.289 where: short stacking energy: -266.223 Base-Backbone interact. energy: -0.112 local terms energy: -288.669655 where: bonds (distance) C4'-P energy: -54.050 bonds (distance) P-C4' energy: -50.362 flat angles C4'-P-C4' energy: -67.547 flat angles P-C4'-P energy: -42.291 tors. eta vs tors. theta energy: -74.421 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: 5, replica: 10 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -791.644415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.644415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.644415 (E_RNA) where: Base-Base interactions energy: -530.192 where: short stacking energy: -245.416 Base-Backbone interact. energy: -0.623 local terms energy: -260.829183 where: bonds (distance) C4'-P energy: -40.215 bonds (distance) P-C4' energy: -52.423 flat angles C4'-P-C4' energy: -57.142 flat angles P-C4'-P energy: -46.339 tors. eta vs tors. theta energy: -64.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -670.205378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.205378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.205378 (E_RNA) where: Base-Base interactions energy: -412.063 where: short stacking energy: -192.467 Base-Backbone interact. energy: -0.355 local terms energy: -257.787580 where: bonds (distance) C4'-P energy: -53.327 bonds (distance) P-C4' energy: -51.608 flat angles C4'-P-C4' energy: -61.096 flat angles P-C4'-P energy: -48.762 tors. eta vs tors. theta energy: -42.994 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: 7, replica: 8 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -490.966506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.966506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.966506 (E_RNA) where: Base-Base interactions energy: -285.036 where: short stacking energy: -125.902 Base-Backbone interact. energy: -1.923 local terms energy: -204.007952 where: bonds (distance) C4'-P energy: -60.991 bonds (distance) P-C4' energy: -53.445 flat angles C4'-P-C4' energy: -46.517 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -16.793 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: 3 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -494.839999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.839999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.839999 (E_RNA) where: Base-Base interactions energy: -283.311 where: short stacking energy: -162.020 Base-Backbone interact. energy: 0.522 local terms energy: -212.051425 where: bonds (distance) C4'-P energy: -45.276 bonds (distance) P-C4' energy: -50.783 flat angles C4'-P-C4' energy: -47.076 flat angles P-C4'-P energy: -40.714 tors. eta vs tors. theta energy: -28.202 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: 9, replica: 5 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -285.933828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.933828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.933828 (E_RNA) where: Base-Base interactions energy: -120.843 where: short stacking energy: -77.891 Base-Backbone interact. energy: -1.035 local terms energy: -164.056244 where: bonds (distance) C4'-P energy: -48.582 bonds (distance) P-C4' energy: -42.861 flat angles C4'-P-C4' energy: -36.129 flat angles P-C4'-P energy: -42.184 tors. eta vs tors. theta energy: 5.699 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: 7 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -277.179099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.179099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.179099 (E_RNA) where: Base-Base interactions energy: -97.441 where: short stacking energy: -73.429 Base-Backbone interact. energy: -1.683 local terms energy: -178.055633 where: bonds (distance) C4'-P energy: -53.086 bonds (distance) P-C4' energy: -53.535 flat angles C4'-P-C4' energy: -46.134 flat angles P-C4'-P energy: -29.918 tors. eta vs tors. theta energy: 4.617 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: 1, replica: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -985.860611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.860611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.860611 (E_RNA) where: Base-Base interactions energy: -647.828 where: short stacking energy: -300.274 Base-Backbone interact. energy: -1.205 local terms energy: -336.826832 where: bonds (distance) C4'-P energy: -60.569 bonds (distance) P-C4' energy: -64.158 flat angles C4'-P-C4' energy: -66.285 flat angles P-C4'-P energy: -49.474 tors. eta vs tors. theta energy: -96.341 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: 2, replica: 1 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -942.221215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.221215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.221215 (E_RNA) where: Base-Base interactions energy: -628.238 where: short stacking energy: -285.506 Base-Backbone interact. energy: -1.913 local terms energy: -312.070191 where: bonds (distance) C4'-P energy: -63.760 bonds (distance) P-C4' energy: -58.638 flat angles C4'-P-C4' energy: -66.560 flat angles P-C4'-P energy: -47.799 tors. eta vs tors. theta energy: -75.313 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: 3, replica: 9 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -877.738524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.738524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.738524 (E_RNA) where: Base-Base interactions energy: -605.136 where: short stacking energy: -242.631 Base-Backbone interact. energy: 4.165 local terms energy: -276.767556 where: bonds (distance) C4'-P energy: -59.057 bonds (distance) P-C4' energy: -65.842 flat angles C4'-P-C4' energy: -51.794 flat angles P-C4'-P energy: -38.154 tors. eta vs tors. theta energy: -61.921 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: 2 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -822.407347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.407347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.407347 (E_RNA) where: Base-Base interactions energy: -557.736 where: short stacking energy: -242.055 Base-Backbone interact. energy: -2.567 local terms energy: -262.104550 where: bonds (distance) C4'-P energy: -57.949 bonds (distance) P-C4' energy: -47.412 flat angles C4'-P-C4' energy: -62.709 flat angles P-C4'-P energy: -34.748 tors. eta vs tors. theta energy: -59.287 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: 5, replica: 10 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -796.189626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.189626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.189626 (E_RNA) where: Base-Base interactions energy: -528.427 where: short stacking energy: -228.778 Base-Backbone interact. energy: -0.338 local terms energy: -267.425006 where: bonds (distance) C4'-P energy: -54.359 bonds (distance) P-C4' energy: -54.880 flat angles C4'-P-C4' energy: -64.503 flat angles P-C4'-P energy: -39.254 tors. eta vs tors. theta energy: -54.429 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: 4 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -626.370989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.370989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.370989 (E_RNA) where: Base-Base interactions energy: -395.683 where: short stacking energy: -179.937 Base-Backbone interact. energy: 0.168 local terms energy: -230.856205 where: bonds (distance) C4'-P energy: -53.770 bonds (distance) P-C4' energy: -53.663 flat angles C4'-P-C4' energy: -71.363 flat angles P-C4'-P energy: -20.047 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: 7, replica: 8 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -542.760886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.760886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.760886 (E_RNA) where: Base-Base interactions energy: -317.394 where: short stacking energy: -182.086 Base-Backbone interact. energy: -1.673 local terms energy: -223.694382 where: bonds (distance) C4'-P energy: -47.029 bonds (distance) P-C4' energy: -52.612 flat angles C4'-P-C4' energy: -52.341 flat angles P-C4'-P energy: -37.295 tors. eta vs tors. theta energy: -34.418 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: 8, replica: 3 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -485.086553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.086553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.086553 (E_RNA) where: Base-Base interactions energy: -273.677 where: short stacking energy: -147.250 Base-Backbone interact. energy: 0.355 local terms energy: -211.764935 where: bonds (distance) C4'-P energy: -41.682 bonds (distance) P-C4' energy: -49.508 flat angles C4'-P-C4' energy: -47.988 flat angles P-C4'-P energy: -31.453 tors. eta vs tors. theta energy: -41.133 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: 9, replica: 5 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -273.172791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.172791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.172791 (E_RNA) where: Base-Base interactions energy: -112.514 where: short stacking energy: -97.763 Base-Backbone interact. energy: 0.031 local terms energy: -160.690350 where: bonds (distance) C4'-P energy: -49.988 bonds (distance) P-C4' energy: -46.995 flat angles C4'-P-C4' energy: -49.738 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: 4.876 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: 7 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -242.174661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.174661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.174661 (E_RNA) where: Base-Base interactions energy: -67.836 where: short stacking energy: -49.685 Base-Backbone interact. energy: -1.874 local terms energy: -172.464838 where: bonds (distance) C4'-P energy: -48.747 bonds (distance) P-C4' energy: -55.740 flat angles C4'-P-C4' energy: -41.626 flat angles P-C4'-P energy: -36.298 tors. eta vs tors. theta energy: 9.945 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: 1, replica: 6 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -957.807253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.807253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.807253 (E_RNA) where: Base-Base interactions energy: -628.294 where: short stacking energy: -298.114 Base-Backbone interact. energy: -1.282 local terms energy: -328.231938 where: bonds (distance) C4'-P energy: -66.126 bonds (distance) P-C4' energy: -63.344 flat angles C4'-P-C4' energy: -58.133 flat angles P-C4'-P energy: -45.306 tors. eta vs tors. theta energy: -95.323 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: 2, replica: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -951.068878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.068878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.068878 (E_RNA) where: Base-Base interactions energy: -623.765 where: short stacking energy: -306.199 Base-Backbone interact. energy: -0.480 local terms energy: -326.823824 where: bonds (distance) C4'-P energy: -59.657 bonds (distance) P-C4' energy: -68.146 flat angles C4'-P-C4' energy: -69.112 flat angles P-C4'-P energy: -46.247 tors. eta vs tors. theta energy: -83.661 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: 3, replica: 9 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -865.609571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.609571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.609571 (E_RNA) where: Base-Base interactions energy: -583.166 where: short stacking energy: -249.636 Base-Backbone interact. energy: -1.658 local terms energy: -280.785689 where: bonds (distance) C4'-P energy: -57.678 bonds (distance) P-C4' energy: -57.941 flat angles C4'-P-C4' energy: -61.513 flat angles P-C4'-P energy: -48.437 tors. eta vs tors. theta energy: -55.217 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: 2 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -831.966760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.966760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.966760 (E_RNA) where: Base-Base interactions energy: -536.516 where: short stacking energy: -245.629 Base-Backbone interact. energy: -1.768 local terms energy: -293.683346 where: bonds (distance) C4'-P energy: -60.644 bonds (distance) P-C4' energy: -53.686 flat angles C4'-P-C4' energy: -63.696 flat angles P-C4'-P energy: -47.434 tors. eta vs tors. theta energy: -68.224 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: 5, replica: 10 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -818.929292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.929292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.929292 (E_RNA) where: Base-Base interactions energy: -534.970 where: short stacking energy: -236.433 Base-Backbone interact. energy: -0.875 local terms energy: -283.083718 where: bonds (distance) C4'-P energy: -52.806 bonds (distance) P-C4' energy: -56.280 flat angles C4'-P-C4' energy: -66.241 flat angles P-C4'-P energy: -42.359 tors. eta vs tors. theta energy: -65.396 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: 4 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -688.520003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.520003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.520003 (E_RNA) where: Base-Base interactions energy: -452.686 where: short stacking energy: -191.186 Base-Backbone interact. energy: 0.934 local terms energy: -236.768134 where: bonds (distance) C4'-P energy: -50.355 bonds (distance) P-C4' energy: -61.065 flat angles C4'-P-C4' energy: -52.974 flat angles P-C4'-P energy: -33.104 tors. eta vs tors. theta energy: -39.269 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: 7, replica: 3 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -599.620078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.620078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.620078 (E_RNA) where: Base-Base interactions energy: -372.102 where: short stacking energy: -207.954 Base-Backbone interact. energy: -0.006 local terms energy: -227.512618 where: bonds (distance) C4'-P energy: -43.557 bonds (distance) P-C4' energy: -48.989 flat angles C4'-P-C4' energy: -61.508 flat angles P-C4'-P energy: -35.108 tors. eta vs tors. theta energy: -38.351 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: 8, replica: 8 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -478.269318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.269318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.269318 (E_RNA) where: Base-Base interactions energy: -275.534 where: short stacking energy: -143.975 Base-Backbone interact. energy: 0.151 local terms energy: -202.886217 where: bonds (distance) C4'-P energy: -45.738 bonds (distance) P-C4' energy: -48.540 flat angles C4'-P-C4' energy: -47.340 flat angles P-C4'-P energy: -37.885 tors. eta vs tors. theta energy: -23.383 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: 9, replica: 7 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -298.557142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.557142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.557142 (E_RNA) where: Base-Base interactions energy: -105.345 where: short stacking energy: -87.032 Base-Backbone interact. energy: -1.214 local terms energy: -191.998313 where: bonds (distance) C4'-P energy: -54.915 bonds (distance) P-C4' energy: -46.042 flat angles C4'-P-C4' energy: -52.165 flat angles P-C4'-P energy: -30.496 tors. eta vs tors. theta energy: -8.380 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: 10, replica: 5 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -242.830461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.830461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.830461 (E_RNA) where: Base-Base interactions energy: -68.630 where: short stacking energy: -62.402 Base-Backbone interact. energy: 1.884 local terms energy: -176.083798 where: bonds (distance) C4'-P energy: -60.784 bonds (distance) P-C4' energy: -57.383 flat angles C4'-P-C4' energy: -43.355 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: 10.362 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: 1, replica: 6 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -966.307396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.307396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.307396 (E_RNA) where: Base-Base interactions energy: -642.256 where: short stacking energy: -293.998 Base-Backbone interact. energy: -0.679 local terms energy: -323.372753 where: bonds (distance) C4'-P energy: -57.215 bonds (distance) P-C4' energy: -65.446 flat angles C4'-P-C4' energy: -71.569 flat angles P-C4'-P energy: -38.584 tors. eta vs tors. theta energy: -90.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -931.331017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.331017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.331017 (E_RNA) where: Base-Base interactions energy: -637.544 where: short stacking energy: -309.408 Base-Backbone interact. energy: 2.296 local terms energy: -296.083778 where: bonds (distance) C4'-P energy: -44.048 bonds (distance) P-C4' energy: -60.488 flat angles C4'-P-C4' energy: -60.928 flat angles P-C4'-P energy: -48.684 tors. eta vs tors. theta energy: -81.935 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: 9 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -888.935652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.935652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.935652 (E_RNA) where: Base-Base interactions energy: -606.935 where: short stacking energy: -260.709 Base-Backbone interact. energy: -0.363 local terms energy: -281.637299 where: bonds (distance) C4'-P energy: -55.755 bonds (distance) P-C4' energy: -60.833 flat angles C4'-P-C4' energy: -63.174 flat angles P-C4'-P energy: -37.329 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: 4, replica: 2 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -845.804668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.804668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.804668 (E_RNA) where: Base-Base interactions energy: -561.855 where: short stacking energy: -240.543 Base-Backbone interact. energy: -1.532 local terms energy: -282.418096 where: bonds (distance) C4'-P energy: -63.404 bonds (distance) P-C4' energy: -55.773 flat angles C4'-P-C4' energy: -56.948 flat angles P-C4'-P energy: -40.575 tors. eta vs tors. theta energy: -65.718 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: 10 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -810.553082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.553082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.553082 (E_RNA) where: Base-Base interactions energy: -532.761 where: short stacking energy: -242.048 Base-Backbone interact. energy: -1.837 local terms energy: -275.955090 where: bonds (distance) C4'-P energy: -54.067 bonds (distance) P-C4' energy: -53.849 flat angles C4'-P-C4' energy: -64.127 flat angles P-C4'-P energy: -36.044 tors. eta vs tors. theta energy: -67.867 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: 6, replica: 4 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -734.502702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.502702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.502702 (E_RNA) where: Base-Base interactions energy: -485.107 where: short stacking energy: -229.230 Base-Backbone interact. energy: 0.819 local terms energy: -250.214560 where: bonds (distance) C4'-P energy: -57.279 bonds (distance) P-C4' energy: -49.964 flat angles C4'-P-C4' energy: -61.830 flat angles P-C4'-P energy: -34.258 tors. eta vs tors. theta energy: -46.885 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: 3 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -567.621764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.621764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.621764 (E_RNA) where: Base-Base interactions energy: -348.680 where: short stacking energy: -171.354 Base-Backbone interact. energy: -0.211 local terms energy: -218.730042 where: bonds (distance) C4'-P energy: -47.241 bonds (distance) P-C4' energy: -56.873 flat angles C4'-P-C4' energy: -52.705 flat angles P-C4'-P energy: -35.168 tors. eta vs tors. theta energy: -26.742 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: 8, replica: 8 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -452.040011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.040011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.040011 (E_RNA) where: Base-Base interactions energy: -246.230 where: short stacking energy: -128.150 Base-Backbone interact. energy: 1.252 local terms energy: -207.061499 where: bonds (distance) C4'-P energy: -53.189 bonds (distance) P-C4' energy: -61.097 flat angles C4'-P-C4' energy: -49.249 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -19.795 Dist. restrs. and SS energy: 0.000 (S_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: 73 Temperature: 1.300000 Total energy: -271.779834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.779834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.779834 (E_RNA) where: Base-Base interactions energy: -103.390 where: short stacking energy: -74.358 Base-Backbone interact. energy: -1.003 local terms energy: -167.387104 where: bonds (distance) C4'-P energy: -43.687 bonds (distance) P-C4' energy: -59.874 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -42.135 tors. eta vs tors. theta energy: 8.123 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: 10, replica: 5 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -263.513467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.513467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.513467 (E_RNA) where: Base-Base interactions energy: -104.243 where: short stacking energy: -84.637 Base-Backbone interact. energy: -0.729 local terms energy: -158.541378 where: bonds (distance) C4'-P energy: -49.187 bonds (distance) P-C4' energy: -45.333 flat angles C4'-P-C4' energy: -39.976 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -7.207 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: 1, replica: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -994.104535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.104535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.104535 (E_RNA) where: Base-Base interactions energy: -648.518 where: short stacking energy: -298.703 Base-Backbone interact. energy: -1.397 local terms energy: -344.189852 where: bonds (distance) C4'-P energy: -62.034 bonds (distance) P-C4' energy: -64.413 flat angles C4'-P-C4' energy: -73.698 flat angles P-C4'-P energy: -44.031 tors. eta vs tors. theta energy: -100.013 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: 1 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -944.005227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.005227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.005227 (E_RNA) where: Base-Base interactions energy: -650.091 where: short stacking energy: -290.472 Base-Backbone interact. energy: -1.332 local terms energy: -292.582912 where: bonds (distance) C4'-P energy: -47.044 bonds (distance) P-C4' energy: -63.331 flat angles C4'-P-C4' energy: -60.813 flat angles P-C4'-P energy: -37.279 tors. eta vs tors. theta energy: -84.115 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: 3, replica: 9 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -883.564739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.564739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.564739 (E_RNA) where: Base-Base interactions energy: -605.849 where: short stacking energy: -262.114 Base-Backbone interact. energy: -1.140 local terms energy: -276.575198 where: bonds (distance) C4'-P energy: -55.429 bonds (distance) P-C4' energy: -57.907 flat angles C4'-P-C4' energy: -61.508 flat angles P-C4'-P energy: -37.593 tors. eta vs tors. theta energy: -64.138 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: 4, replica: 2 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -851.321982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.321982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.321982 (E_RNA) where: Base-Base interactions energy: -560.386 where: short stacking energy: -258.513 Base-Backbone interact. energy: -0.979 local terms energy: -289.957053 where: bonds (distance) C4'-P energy: -52.363 bonds (distance) P-C4' energy: -58.437 flat angles C4'-P-C4' energy: -60.833 flat angles P-C4'-P energy: -49.552 tors. eta vs tors. theta energy: -68.772 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: 5, replica: 10 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -837.418246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.418246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.418246 (E_RNA) where: Base-Base interactions energy: -556.591 where: short stacking energy: -249.378 Base-Backbone interact. energy: 0.003 local terms energy: -280.830898 where: bonds (distance) C4'-P energy: -62.969 bonds (distance) P-C4' energy: -59.213 flat angles C4'-P-C4' energy: -60.266 flat angles P-C4'-P energy: -43.759 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: 6, replica: 4 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -744.477200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.477200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.477200 (E_RNA) where: Base-Base interactions energy: -482.180 where: short stacking energy: -197.792 Base-Backbone interact. energy: -1.458 local terms energy: -260.838688 where: bonds (distance) C4'-P energy: -56.126 bonds (distance) P-C4' energy: -52.876 flat angles C4'-P-C4' energy: -58.445 flat angles P-C4'-P energy: -39.182 tors. eta vs tors. theta energy: -54.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -563.410422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.410422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.410422 (E_RNA) where: Base-Base interactions energy: -340.107 where: short stacking energy: -162.161 Base-Backbone interact. energy: -0.931 local terms energy: -222.372907 where: bonds (distance) C4'-P energy: -50.762 bonds (distance) P-C4' energy: -63.434 flat angles C4'-P-C4' energy: -51.996 flat angles P-C4'-P energy: -32.296 tors. eta vs tors. theta energy: -23.884 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: 8, replica: 8 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -468.863569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.863569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.863569 (E_RNA) where: Base-Base interactions energy: -262.490 where: short stacking energy: -145.820 Base-Backbone interact. energy: -1.069 local terms energy: -205.304376 where: bonds (distance) C4'-P energy: -46.637 bonds (distance) P-C4' energy: -56.865 flat angles C4'-P-C4' energy: -41.083 flat angles P-C4'-P energy: -32.771 tors. eta vs tors. theta energy: -27.949 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: 9, replica: 7 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -272.634479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.634479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.634479 (E_RNA) where: Base-Base interactions energy: -107.430 where: short stacking energy: -80.908 Base-Backbone interact. energy: 2.496 local terms energy: -167.700949 where: bonds (distance) C4'-P energy: -59.671 bonds (distance) P-C4' energy: -61.433 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -28.123 tors. eta vs tors. theta energy: 9.464 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: 10, replica: 5 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -268.266187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.266187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.266187 (E_RNA) where: Base-Base interactions energy: -96.129 where: short stacking energy: -92.041 Base-Backbone interact. energy: -0.564 local terms energy: -171.573559 where: bonds (distance) C4'-P energy: -45.744 bonds (distance) P-C4' energy: -43.869 flat angles C4'-P-C4' energy: -50.174 flat angles P-C4'-P energy: -29.668 tors. eta vs tors. theta energy: -2.119 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: 1, replica: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -986.391452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.391452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.391452 (E_RNA) where: Base-Base interactions energy: -644.353 where: short stacking energy: -297.603 Base-Backbone interact. energy: -0.836 local terms energy: -341.202826 where: bonds (distance) C4'-P energy: -63.589 bonds (distance) P-C4' energy: -67.205 flat angles C4'-P-C4' energy: -68.401 flat angles P-C4'-P energy: -49.683 tors. eta vs tors. theta energy: -92.324 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: 2, replica: 1 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -965.731610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.731610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.731610 (E_RNA) where: Base-Base interactions energy: -644.180 where: short stacking energy: -293.861 Base-Backbone interact. energy: -0.897 local terms energy: -320.654189 where: bonds (distance) C4'-P energy: -57.319 bonds (distance) P-C4' energy: -64.241 flat angles C4'-P-C4' energy: -68.862 flat angles P-C4'-P energy: -42.012 tors. eta vs tors. theta energy: -88.221 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: 9 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -891.353431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.353431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.353431 (E_RNA) where: Base-Base interactions energy: -607.078 where: short stacking energy: -256.411 Base-Backbone interact. energy: -3.616 local terms energy: -280.659197 where: bonds (distance) C4'-P energy: -54.908 bonds (distance) P-C4' energy: -50.492 flat angles C4'-P-C4' energy: -62.072 flat angles P-C4'-P energy: -38.197 tors. eta vs tors. theta energy: -74.990 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: 4, replica: 10 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -837.678288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.678288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.678288 (E_RNA) where: Base-Base interactions energy: -551.494 where: short stacking energy: -254.364 Base-Backbone interact. energy: 1.788 local terms energy: -287.971814 where: bonds (distance) C4'-P energy: -53.123 bonds (distance) P-C4' energy: -59.649 flat angles C4'-P-C4' energy: -62.637 flat angles P-C4'-P energy: -37.421 tors. eta vs tors. theta energy: -75.141 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: 2 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -828.665836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.665836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.665836 (E_RNA) where: Base-Base interactions energy: -556.474 where: short stacking energy: -262.131 Base-Backbone interact. energy: -1.773 local terms energy: -270.418831 where: bonds (distance) C4'-P energy: -47.735 bonds (distance) P-C4' energy: -47.284 flat angles C4'-P-C4' energy: -61.742 flat angles P-C4'-P energy: -46.227 tors. eta vs tors. theta energy: -67.431 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: 6, replica: 4 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -700.114847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.114847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.114847 (E_RNA) where: Base-Base interactions energy: -460.160 where: short stacking energy: -185.204 Base-Backbone interact. energy: -0.985 local terms energy: -238.969772 where: bonds (distance) C4'-P energy: -57.062 bonds (distance) P-C4' energy: -50.870 flat angles C4'-P-C4' energy: -55.353 flat angles P-C4'-P energy: -27.891 tors. eta vs tors. theta energy: -47.794 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: 3 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -625.704664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.704664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.704664 (E_RNA) where: Base-Base interactions energy: -404.211 where: short stacking energy: -216.853 Base-Backbone interact. energy: -1.138 local terms energy: -220.355319 where: bonds (distance) C4'-P energy: -37.383 bonds (distance) P-C4' energy: -51.198 flat angles C4'-P-C4' energy: -57.072 flat angles P-C4'-P energy: -29.105 tors. eta vs tors. theta energy: -45.597 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: 8, replica: 8 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -517.554266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.554266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.554266 (E_RNA) where: Base-Base interactions energy: -289.014 where: short stacking energy: -156.449 Base-Backbone interact. energy: -1.040 local terms energy: -227.500910 where: bonds (distance) C4'-P energy: -54.401 bonds (distance) P-C4' energy: -55.140 flat angles C4'-P-C4' energy: -50.303 flat angles P-C4'-P energy: -29.124 tors. eta vs tors. theta energy: -38.533 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: 7 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -309.808731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.808731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.808731 (E_RNA) where: Base-Base interactions energy: -143.688 where: short stacking energy: -83.245 Base-Backbone interact. energy: -0.199 local terms energy: -165.920934 where: bonds (distance) C4'-P energy: -44.485 bonds (distance) P-C4' energy: -45.959 flat angles C4'-P-C4' energy: -42.185 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -8.869 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: 5 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -249.928304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.928304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.928304 (E_RNA) where: Base-Base interactions energy: -105.791 where: short stacking energy: -81.224 Base-Backbone interact. energy: 0.736 local terms energy: -144.873147 where: bonds (distance) C4'-P energy: -41.736 bonds (distance) P-C4' energy: -48.145 flat angles C4'-P-C4' energy: -46.369 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: 11.241 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: 1, replica: 1 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -986.364411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.364411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.364411 (E_RNA) where: Base-Base interactions energy: -651.368 where: short stacking energy: -301.833 Base-Backbone interact. energy: -0.348 local terms energy: -334.648589 where: bonds (distance) C4'-P energy: -65.212 bonds (distance) P-C4' energy: -69.826 flat angles C4'-P-C4' energy: -61.009 flat angles P-C4'-P energy: -47.736 tors. eta vs tors. theta energy: -90.865 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: 6 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -960.933636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.933636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.933636 (E_RNA) where: Base-Base interactions energy: -627.881 where: short stacking energy: -274.015 Base-Backbone interact. energy: -1.450 local terms energy: -331.601741 where: bonds (distance) C4'-P energy: -64.614 bonds (distance) P-C4' energy: -63.440 flat angles C4'-P-C4' energy: -67.483 flat angles P-C4'-P energy: -48.084 tors. eta vs tors. theta energy: -87.980 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: 3, replica: 9 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -895.915801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.915801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.915801 (E_RNA) where: Base-Base interactions energy: -589.987 where: short stacking energy: -274.987 Base-Backbone interact. energy: 2.159 local terms energy: -308.087414 where: bonds (distance) C4'-P energy: -56.460 bonds (distance) P-C4' energy: -57.350 flat angles C4'-P-C4' energy: -65.940 flat angles P-C4'-P energy: -47.937 tors. eta vs tors. theta energy: -80.401 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: 10 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -846.229349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.229349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.229349 (E_RNA) where: Base-Base interactions energy: -580.382 where: short stacking energy: -249.773 Base-Backbone interact. energy: -0.797 local terms energy: -265.050250 where: bonds (distance) C4'-P energy: -54.787 bonds (distance) P-C4' energy: -55.615 flat angles C4'-P-C4' energy: -56.826 flat angles P-C4'-P energy: -32.554 tors. eta vs tors. theta energy: -65.269 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: 5, replica: 4 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -702.140133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.140133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.140133 (E_RNA) where: Base-Base interactions energy: -444.469 where: short stacking energy: -199.667 Base-Backbone interact. energy: -0.231 local terms energy: -257.439627 where: bonds (distance) C4'-P energy: -52.259 bonds (distance) P-C4' energy: -55.750 flat angles C4'-P-C4' energy: -66.537 flat angles P-C4'-P energy: -43.781 tors. eta vs tors. theta energy: -39.113 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: 76 Temperature: 1.150000 Total energy: -740.474511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.474511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.474511 (E_RNA) where: Base-Base interactions energy: -482.263 where: short stacking energy: -213.963 Base-Backbone interact. energy: -2.124 local terms energy: -256.087923 where: bonds (distance) C4'-P energy: -60.547 bonds (distance) P-C4' energy: -47.043 flat angles C4'-P-C4' energy: -60.459 flat angles P-C4'-P energy: -34.675 tors. eta vs tors. theta energy: -53.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -582.800711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.800711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.800711 (E_RNA) where: Base-Base interactions energy: -354.886 where: short stacking energy: -167.263 Base-Backbone interact. energy: 3.958 local terms energy: -231.872826 where: bonds (distance) C4'-P energy: -61.331 bonds (distance) P-C4' energy: -53.107 flat angles C4'-P-C4' energy: -46.890 flat angles P-C4'-P energy: -37.251 tors. eta vs tors. theta energy: -33.293 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: 8, replica: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -527.853945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.853945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.853945 (E_RNA) where: Base-Base interactions energy: -311.910 where: short stacking energy: -160.907 Base-Backbone interact. energy: -2.791 local terms energy: -213.153155 where: bonds (distance) C4'-P energy: -52.072 bonds (distance) P-C4' energy: -52.612 flat angles C4'-P-C4' energy: -55.978 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -26.155 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: 9, replica: 7 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -313.619532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.619532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.619532 (E_RNA) where: Base-Base interactions energy: -141.870 where: short stacking energy: -89.451 Base-Backbone interact. energy: 1.981 local terms energy: -173.730308 where: bonds (distance) C4'-P energy: -47.319 bonds (distance) P-C4' energy: -61.103 flat angles C4'-P-C4' energy: -41.209 flat angles P-C4'-P energy: -27.175 tors. eta vs tors. theta energy: 3.076 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: 10, replica: 5 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -251.343369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.343369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.343369 (E_RNA) where: Base-Base interactions energy: -86.276 where: short stacking energy: -72.416 Base-Backbone interact. energy: 0.366 local terms energy: -165.432676 where: bonds (distance) C4'-P energy: -47.234 bonds (distance) P-C4' energy: -57.081 flat angles C4'-P-C4' energy: -47.462 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: 8.102 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: 1, replica: 1 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -989.025139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.025139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.025139 (E_RNA) where: Base-Base interactions energy: -645.490 where: short stacking energy: -321.588 Base-Backbone interact. energy: -1.262 local terms energy: -342.273108 where: bonds (distance) C4'-P energy: -61.812 bonds (distance) P-C4' energy: -70.372 flat angles C4'-P-C4' energy: -64.385 flat angles P-C4'-P energy: -47.462 tors. eta vs tors. theta energy: -98.241 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: 2, replica: 6 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -979.437743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.437743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.437743 (E_RNA) where: Base-Base interactions energy: -666.148 where: short stacking energy: -304.837 Base-Backbone interact. energy: -2.330 local terms energy: -310.959705 where: bonds (distance) C4'-P energy: -51.483 bonds (distance) P-C4' energy: -62.071 flat angles C4'-P-C4' energy: -66.355 flat angles P-C4'-P energy: -37.295 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: 3, replica: 9 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -884.148977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.148977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.148977 (E_RNA) where: Base-Base interactions energy: -593.766 where: short stacking energy: -281.700 Base-Backbone interact. energy: 0.994 local terms energy: -291.377289 where: bonds (distance) C4'-P energy: -55.553 bonds (distance) P-C4' energy: -57.927 flat angles C4'-P-C4' energy: -63.144 flat angles P-C4'-P energy: -39.949 tors. eta vs tors. theta energy: -74.805 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: 4, replica: 10 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -864.257667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.257667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.257667 (E_RNA) where: Base-Base interactions energy: -562.949 where: short stacking energy: -256.094 Base-Backbone interact. energy: -0.599 local terms energy: -300.709855 where: bonds (distance) C4'-P energy: -58.353 bonds (distance) P-C4' energy: -65.163 flat angles C4'-P-C4' energy: -56.810 flat angles P-C4'-P energy: -46.345 tors. eta vs tors. theta energy: -74.039 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: 4 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -755.542930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.542930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.542930 (E_RNA) where: Base-Base interactions energy: -497.799 where: short stacking energy: -245.262 Base-Backbone interact. energy: -0.658 local terms energy: -257.086332 where: bonds (distance) C4'-P energy: -54.592 bonds (distance) P-C4' energy: -49.645 flat angles C4'-P-C4' energy: -58.982 flat angles P-C4'-P energy: -34.284 tors. eta vs tors. theta energy: -59.583 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: 77 Temperature: 1.150000 Total energy: -744.228639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.228639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.228639 (E_RNA) where: Base-Base interactions energy: -490.378 where: short stacking energy: -211.459 Base-Backbone interact. energy: -0.501 local terms energy: -253.349340 where: bonds (distance) C4'-P energy: -59.374 bonds (distance) P-C4' energy: -55.744 flat angles C4'-P-C4' energy: -57.671 flat angles P-C4'-P energy: -34.131 tors. eta vs tors. theta energy: -46.430 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: 7, replica: 3 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -596.229126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.229126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.229126 (E_RNA) where: Base-Base interactions energy: -362.253 where: short stacking energy: -168.504 Base-Backbone interact. energy: 0.527 local terms energy: -234.503349 where: bonds (distance) C4'-P energy: -60.621 bonds (distance) P-C4' energy: -59.004 flat angles C4'-P-C4' energy: -43.989 flat angles P-C4'-P energy: -37.974 tors. eta vs tors. theta energy: -32.915 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: 8, replica: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -476.927149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.927149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.927149 (E_RNA) where: Base-Base interactions energy: -281.580 where: short stacking energy: -124.802 Base-Backbone interact. energy: -0.390 local terms energy: -194.957423 where: bonds (distance) C4'-P energy: -52.590 bonds (distance) P-C4' energy: -55.618 flat angles C4'-P-C4' energy: -52.737 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -8.694 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: 9, replica: 7 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -333.228580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.228580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.228580 (E_RNA) where: Base-Base interactions energy: -150.069 where: short stacking energy: -105.455 Base-Backbone interact. energy: -0.285 local terms energy: -182.875112 where: bonds (distance) C4'-P energy: -49.627 bonds (distance) P-C4' energy: -46.908 flat angles C4'-P-C4' energy: -47.401 flat angles P-C4'-P energy: -37.331 tors. eta vs tors. theta energy: -1.607 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: 5 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -256.461485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.461485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.461485 (E_RNA) where: Base-Base interactions energy: -75.308 where: short stacking energy: -61.407 Base-Backbone interact. energy: -0.611 local terms energy: -180.543158 where: bonds (distance) C4'-P energy: -45.891 bonds (distance) P-C4' energy: -55.612 flat angles C4'-P-C4' energy: -42.671 flat angles P-C4'-P energy: -30.521 tors. eta vs tors. theta energy: -5.848 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: 1, replica: 1 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -963.887697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.887697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.887697 (E_RNA) where: Base-Base interactions energy: -646.243 where: short stacking energy: -314.749 Base-Backbone interact. energy: -0.650 local terms energy: -316.994214 where: bonds (distance) C4'-P energy: -57.076 bonds (distance) P-C4' energy: -58.559 flat angles C4'-P-C4' energy: -66.763 flat angles P-C4'-P energy: -47.412 tors. eta vs tors. theta energy: -87.185 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: 2, replica: 6 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -950.676363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.676363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.676363 (E_RNA) where: Base-Base interactions energy: -644.818 where: short stacking energy: -295.178 Base-Backbone interact. energy: 0.493 local terms energy: -306.351756 where: bonds (distance) C4'-P energy: -50.757 bonds (distance) P-C4' energy: -62.299 flat angles C4'-P-C4' energy: -66.436 flat angles P-C4'-P energy: -39.016 tors. eta vs tors. theta energy: -87.844 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: 10 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -894.292069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.292069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.292069 (E_RNA) where: Base-Base interactions energy: -591.231 where: short stacking energy: -266.378 Base-Backbone interact. energy: -0.572 local terms energy: -302.489749 where: bonds (distance) C4'-P energy: -54.147 bonds (distance) P-C4' energy: -65.575 flat angles C4'-P-C4' energy: -65.639 flat angles P-C4'-P energy: -34.337 tors. eta vs tors. theta energy: -82.792 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: 9 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -876.187815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.187815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.187815 (E_RNA) where: Base-Base interactions energy: -589.267 where: short stacking energy: -264.003 Base-Backbone interact. energy: -1.162 local terms energy: -285.758009 where: bonds (distance) C4'-P energy: -61.130 bonds (distance) P-C4' energy: -54.066 flat angles C4'-P-C4' energy: -60.602 flat angles P-C4'-P energy: -41.391 tors. eta vs tors. theta energy: -68.568 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: 5, replica: 2 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -756.403863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.403863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.403863 (E_RNA) where: Base-Base interactions energy: -492.328 where: short stacking energy: -222.576 Base-Backbone interact. energy: -0.426 local terms energy: -263.649705 where: bonds (distance) C4'-P energy: -58.334 bonds (distance) P-C4' energy: -56.794 flat angles C4'-P-C4' energy: -53.193 flat angles P-C4'-P energy: -36.760 tors. eta vs tors. theta energy: -58.569 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: 6, replica: 4 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -724.633479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.633479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.633479 (E_RNA) where: Base-Base interactions energy: -474.671 where: short stacking energy: -227.414 Base-Backbone interact. energy: 2.011 local terms energy: -251.974029 where: bonds (distance) C4'-P energy: -54.925 bonds (distance) P-C4' energy: -61.951 flat angles C4'-P-C4' energy: -53.668 flat angles P-C4'-P energy: -32.565 tors. eta vs tors. theta energy: -48.865 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: 3 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -630.880722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.880722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.880722 (E_RNA) where: Base-Base interactions energy: -384.248 where: short stacking energy: -191.820 Base-Backbone interact. energy: -0.181 local terms energy: -246.451657 where: bonds (distance) C4'-P energy: -41.833 bonds (distance) P-C4' energy: -66.013 flat angles C4'-P-C4' energy: -49.412 flat angles P-C4'-P energy: -43.688 tors. eta vs tors. theta energy: -45.506 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: 8, replica: 8 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -475.344367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.344367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.344367 (E_RNA) where: Base-Base interactions energy: -257.423 where: short stacking energy: -128.204 Base-Backbone interact. energy: -1.890 local terms energy: -216.031943 where: bonds (distance) C4'-P energy: -56.833 bonds (distance) P-C4' energy: -62.652 flat angles C4'-P-C4' energy: -50.873 flat angles P-C4'-P energy: -31.741 tors. eta vs tors. theta energy: -13.933 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: 9, replica: 5 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -286.375340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.375340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.375340 (E_RNA) where: Base-Base interactions energy: -128.442 where: short stacking energy: -78.546 Base-Backbone interact. energy: 0.473 local terms energy: -158.406277 where: bonds (distance) C4'-P energy: -42.873 bonds (distance) P-C4' energy: -53.744 flat angles C4'-P-C4' energy: -47.503 flat angles P-C4'-P energy: -27.125 tors. eta vs tors. theta energy: 12.840 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: 10, replica: 7 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -297.658444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.658444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.658444 (E_RNA) where: Base-Base interactions energy: -131.935 where: short stacking energy: -96.329 Base-Backbone interact. energy: -1.568 local terms energy: -164.155361 where: bonds (distance) C4'-P energy: -53.200 bonds (distance) P-C4' energy: -48.597 flat angles C4'-P-C4' energy: -48.536 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -0.646 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: 1, replica: 1 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -971.726862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.726862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.726862 (E_RNA) where: Base-Base interactions energy: -655.722 where: short stacking energy: -308.380 Base-Backbone interact. energy: -0.715 local terms energy: -315.289878 where: bonds (distance) C4'-P energy: -65.969 bonds (distance) P-C4' energy: -56.463 flat angles C4'-P-C4' energy: -65.280 flat angles P-C4'-P energy: -45.789 tors. eta vs tors. theta energy: -81.789 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: 2, replica: 10 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -936.780746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.780746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.780746 (E_RNA) where: Base-Base interactions energy: -633.317 where: short stacking energy: -256.538 Base-Backbone interact. energy: -0.324 local terms energy: -303.139431 where: bonds (distance) C4'-P energy: -57.765 bonds (distance) P-C4' energy: -59.385 flat angles C4'-P-C4' energy: -72.102 flat angles P-C4'-P energy: -42.558 tors. eta vs tors. theta energy: -71.329 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: 6 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -928.997165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.997165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.997165 (E_RNA) where: Base-Base interactions energy: -614.818 where: short stacking energy: -290.139 Base-Backbone interact. energy: -0.684 local terms energy: -313.495905 where: bonds (distance) C4'-P energy: -63.843 bonds (distance) P-C4' energy: -60.085 flat angles C4'-P-C4' energy: -63.980 flat angles P-C4'-P energy: -38.493 tors. eta vs tors. theta energy: -87.095 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: 9 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -894.471192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.471192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.471192 (E_RNA) where: Base-Base interactions energy: -608.827 where: short stacking energy: -263.366 Base-Backbone interact. energy: 1.970 local terms energy: -287.613384 where: bonds (distance) C4'-P energy: -60.929 bonds (distance) P-C4' energy: -37.510 flat angles C4'-P-C4' energy: -70.984 flat angles P-C4'-P energy: -49.919 tors. eta vs tors. theta energy: -68.271 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: 2 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -769.599204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.599204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.599204 (E_RNA) where: Base-Base interactions energy: -493.414 where: short stacking energy: -221.595 Base-Backbone interact. energy: -1.563 local terms energy: -274.621805 where: bonds (distance) C4'-P energy: -47.363 bonds (distance) P-C4' energy: -65.089 flat angles C4'-P-C4' energy: -69.591 flat angles P-C4'-P energy: -40.928 tors. eta vs tors. theta energy: -51.652 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: 6, replica: 3 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -678.023517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.023517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.023517 (E_RNA) where: Base-Base interactions energy: -438.309 where: short stacking energy: -195.748 Base-Backbone interact. energy: -1.194 local terms energy: -238.520085 where: bonds (distance) C4'-P energy: -46.693 bonds (distance) P-C4' energy: -56.720 flat angles C4'-P-C4' energy: -54.515 flat angles P-C4'-P energy: -36.589 tors. eta vs tors. theta energy: -44.003 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: 7, replica: 4 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -656.130754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.130754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.130754 (E_RNA) where: Base-Base interactions energy: -408.390 where: short stacking energy: -204.140 Base-Backbone interact. energy: -1.453 local terms energy: -246.288350 where: bonds (distance) C4'-P energy: -46.372 bonds (distance) P-C4' energy: -68.251 flat angles C4'-P-C4' energy: -56.125 flat angles P-C4'-P energy: -33.590 tors. eta vs tors. theta energy: -41.952 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: 8, replica: 8 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -503.191209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.191209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.191209 (E_RNA) where: Base-Base interactions energy: -316.899 where: short stacking energy: -144.015 Base-Backbone interact. energy: 0.730 local terms energy: -187.022362 where: bonds (distance) C4'-P energy: -49.662 bonds (distance) P-C4' energy: -57.120 flat angles C4'-P-C4' energy: -40.578 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -15.578 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: 5 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -294.455858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.455858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.455858 (E_RNA) where: Base-Base interactions energy: -115.704 where: short stacking energy: -100.744 Base-Backbone interact. energy: -0.933 local terms energy: -177.819154 where: bonds (distance) C4'-P energy: -34.399 bonds (distance) P-C4' energy: -49.916 flat angles C4'-P-C4' energy: -60.160 flat angles P-C4'-P energy: -33.481 tors. eta vs tors. theta energy: 0.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -335.587101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.587101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.587101 (E_RNA) where: Base-Base interactions energy: -157.171 where: short stacking energy: -77.478 Base-Backbone interact. energy: -0.147 local terms energy: -178.269535 where: bonds (distance) C4'-P energy: -51.579 bonds (distance) P-C4' energy: -60.677 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -10.468 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: 1 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -962.880525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.880525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.880525 (E_RNA) where: Base-Base interactions energy: -638.607 where: short stacking energy: -278.014 Base-Backbone interact. energy: -0.241 local terms energy: -324.032654 where: bonds (distance) C4'-P energy: -64.486 bonds (distance) P-C4' energy: -59.509 flat angles C4'-P-C4' energy: -76.425 flat angles P-C4'-P energy: -49.241 tors. eta vs tors. theta energy: -74.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -959.805552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.805552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.805552 (E_RNA) where: Base-Base interactions energy: -655.901 where: short stacking energy: -269.242 Base-Backbone interact. energy: -1.041 local terms energy: -302.863512 where: bonds (distance) C4'-P energy: -64.129 bonds (distance) P-C4' energy: -44.770 flat angles C4'-P-C4' energy: -70.158 flat angles P-C4'-P energy: -42.822 tors. eta vs tors. theta energy: -80.984 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: 3, replica: 6 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -901.939685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.939685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.939685 (E_RNA) where: Base-Base interactions energy: -603.213 where: short stacking energy: -282.660 Base-Backbone interact. energy: -0.946 local terms energy: -297.780819 where: bonds (distance) C4'-P energy: -58.641 bonds (distance) P-C4' energy: -55.733 flat angles C4'-P-C4' energy: -62.376 flat angles P-C4'-P energy: -35.190 tors. eta vs tors. theta energy: -85.839 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: 9 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -880.192000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.192000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.192000 (E_RNA) where: Base-Base interactions energy: -596.608 where: short stacking energy: -265.072 Base-Backbone interact. energy: -1.718 local terms energy: -281.865964 where: bonds (distance) C4'-P energy: -48.745 bonds (distance) P-C4' energy: -59.534 flat angles C4'-P-C4' energy: -67.028 flat angles P-C4'-P energy: -33.397 tors. eta vs tors. theta energy: -73.162 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: 5, replica: 3 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -713.310027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.310027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.310027 (E_RNA) where: Base-Base interactions energy: -448.724 where: short stacking energy: -220.891 Base-Backbone interact. energy: -2.067 local terms energy: -262.519436 where: bonds (distance) C4'-P energy: -59.154 bonds (distance) P-C4' energy: -58.565 flat angles C4'-P-C4' energy: -54.574 flat angles P-C4'-P energy: -36.591 tors. eta vs tors. theta energy: -53.636 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: 6, replica: 2 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -756.852835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.852835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.852835 (E_RNA) where: Base-Base interactions energy: -481.559 where: short stacking energy: -231.096 Base-Backbone interact. energy: -1.093 local terms energy: -274.200032 where: bonds (distance) C4'-P energy: -60.737 bonds (distance) P-C4' energy: -54.624 flat angles C4'-P-C4' energy: -59.888 flat angles P-C4'-P energy: -38.604 tors. eta vs tors. theta energy: -60.346 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: 7, replica: 4 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -645.473950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.473950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.473950 (E_RNA) where: Base-Base interactions energy: -393.897 where: short stacking energy: -188.458 Base-Backbone interact. energy: 0.038 local terms energy: -251.615260 where: bonds (distance) C4'-P energy: -53.410 bonds (distance) P-C4' energy: -61.239 flat angles C4'-P-C4' energy: -56.814 flat angles P-C4'-P energy: -34.553 tors. eta vs tors. theta energy: -45.600 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: 8, replica: 8 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -487.866961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.866961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.866961 (E_RNA) where: Base-Base interactions energy: -286.580 where: short stacking energy: -136.590 Base-Backbone interact. energy: -0.089 local terms energy: -201.198118 where: bonds (distance) C4'-P energy: -45.780 bonds (distance) P-C4' energy: -51.056 flat angles C4'-P-C4' energy: -56.338 flat angles P-C4'-P energy: -33.147 tors. eta vs tors. theta energy: -14.878 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: 9, replica: 7 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -411.386564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.386564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.386564 (E_RNA) where: Base-Base interactions energy: -226.094 where: short stacking energy: -119.440 Base-Backbone interact. energy: -0.111 local terms energy: -185.181207 where: bonds (distance) C4'-P energy: -43.562 bonds (distance) P-C4' energy: -51.477 flat angles C4'-P-C4' energy: -45.403 flat angles P-C4'-P energy: -28.740 tors. eta vs tors. theta energy: -15.999 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: 10, replica: 5 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -256.417919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.417919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.417919 (E_RNA) where: Base-Base interactions energy: -93.236 where: short stacking energy: -85.356 Base-Backbone interact. energy: 0.931 local terms energy: -164.113492 where: bonds (distance) C4'-P energy: -47.557 bonds (distance) P-C4' energy: -51.457 flat angles C4'-P-C4' energy: -37.126 flat angles P-C4'-P energy: -30.597 tors. eta vs tors. theta energy: 2.624 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: 1 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -976.977879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.977879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.977879 (E_RNA) where: Base-Base interactions energy: -664.730 where: short stacking energy: -307.262 Base-Backbone interact. energy: -1.042 local terms energy: -311.205074 where: bonds (distance) C4'-P energy: -52.983 bonds (distance) P-C4' energy: -54.393 flat angles C4'-P-C4' energy: -71.023 flat angles P-C4'-P energy: -47.179 tors. eta vs tors. theta energy: -85.627 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: 2, replica: 10 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -947.377660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.377660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.377660 (E_RNA) where: Base-Base interactions energy: -643.448 where: short stacking energy: -269.608 Base-Backbone interact. energy: -0.980 local terms energy: -302.950233 where: bonds (distance) C4'-P energy: -48.234 bonds (distance) P-C4' energy: -59.612 flat angles C4'-P-C4' energy: -65.121 flat angles P-C4'-P energy: -43.118 tors. eta vs tors. theta energy: -86.865 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: 3, replica: 6 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -896.049305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.049305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.049305 (E_RNA) where: Base-Base interactions energy: -580.259 where: short stacking energy: -274.661 Base-Backbone interact. energy: -2.672 local terms energy: -313.118369 where: bonds (distance) C4'-P energy: -64.033 bonds (distance) P-C4' energy: -61.518 flat angles C4'-P-C4' energy: -59.369 flat angles P-C4'-P energy: -42.612 tors. eta vs tors. theta energy: -85.586 Dist. restrs. and SS energy: 0.000 (S_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: 81 Temperature: 1.050000 Total energy: -904.699152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.699152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.699152 (E_RNA) where: Base-Base interactions energy: -597.812 where: short stacking energy: -280.703 Base-Backbone interact. energy: -0.384 local terms energy: -306.503269 where: bonds (distance) C4'-P energy: -56.379 bonds (distance) P-C4' energy: -60.166 flat angles C4'-P-C4' energy: -70.019 flat angles P-C4'-P energy: -41.184 tors. eta vs tors. theta energy: -78.755 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: 81 Temperature: 1.100000 Total energy: -695.571735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.571735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.571735 (E_RNA) where: Base-Base interactions energy: -422.424 where: short stacking energy: -215.645 Base-Backbone interact. energy: -0.892 local terms energy: -272.255774 where: bonds (distance) C4'-P energy: -61.064 bonds (distance) P-C4' energy: -56.853 flat angles C4'-P-C4' energy: -62.920 flat angles P-C4'-P energy: -39.761 tors. eta vs tors. theta energy: -51.656 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: 6, replica: 2 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -774.476243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.476243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.476243 (E_RNA) where: Base-Base interactions energy: -517.567 where: short stacking energy: -243.849 Base-Backbone interact. energy: -1.566 local terms energy: -255.343112 where: bonds (distance) C4'-P energy: -37.820 bonds (distance) P-C4' energy: -58.238 flat angles C4'-P-C4' energy: -63.968 flat angles P-C4'-P energy: -32.368 tors. eta vs tors. theta energy: -62.948 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: 7, replica: 4 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -633.558492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.558492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.558492 (E_RNA) where: Base-Base interactions energy: -393.194 where: short stacking energy: -179.110 Base-Backbone interact. energy: -0.702 local terms energy: -239.662680 where: bonds (distance) C4'-P energy: -49.352 bonds (distance) P-C4' energy: -65.262 flat angles C4'-P-C4' energy: -49.521 flat angles P-C4'-P energy: -40.754 tors. eta vs tors. theta energy: -34.773 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: 8 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -508.923037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.923037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.923037 (E_RNA) where: Base-Base interactions energy: -285.892 where: short stacking energy: -138.921 Base-Backbone interact. energy: -1.011 local terms energy: -222.019801 where: bonds (distance) C4'-P energy: -43.855 bonds (distance) P-C4' energy: -64.887 flat angles C4'-P-C4' energy: -59.919 flat angles P-C4'-P energy: -33.292 tors. eta vs tors. theta energy: -20.068 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: 9, replica: 7 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -347.922285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.922285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.922285 (E_RNA) where: Base-Base interactions energy: -171.108 where: short stacking energy: -124.240 Base-Backbone interact. energy: -1.354 local terms energy: -175.459772 where: bonds (distance) C4'-P energy: -52.944 bonds (distance) P-C4' energy: -44.014 flat angles C4'-P-C4' energy: -44.447 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -9.935 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: 5 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -254.171950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.171950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.171950 (E_RNA) where: Base-Base interactions energy: -84.866 where: short stacking energy: -73.449 Base-Backbone interact. energy: 1.935 local terms energy: -171.241291 where: bonds (distance) C4'-P energy: -50.955 bonds (distance) P-C4' energy: -58.052 flat angles C4'-P-C4' energy: -38.944 flat angles P-C4'-P energy: -32.008 tors. eta vs tors. theta energy: 8.718 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: 1, replica: 1 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -994.645847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.645847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.645847 (E_RNA) where: Base-Base interactions energy: -657.060 where: short stacking energy: -307.244 Base-Backbone interact. energy: -1.656 local terms energy: -335.929527 where: bonds (distance) C4'-P energy: -60.870 bonds (distance) P-C4' energy: -68.442 flat angles C4'-P-C4' energy: -64.992 flat angles P-C4'-P energy: -49.191 tors. eta vs tors. theta energy: -92.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -939.715634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.715634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.715634 (E_RNA) where: Base-Base interactions energy: -639.161 where: short stacking energy: -273.611 Base-Backbone interact. energy: -1.579 local terms energy: -298.975089 where: bonds (distance) C4'-P energy: -55.732 bonds (distance) P-C4' energy: -60.751 flat angles C4'-P-C4' energy: -60.283 flat angles P-C4'-P energy: -42.545 tors. eta vs tors. theta energy: -79.664 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: 6 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -921.301767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.301767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.301767 (E_RNA) where: Base-Base interactions energy: -617.168 where: short stacking energy: -300.336 Base-Backbone interact. energy: -1.085 local terms energy: -303.048364 where: bonds (distance) C4'-P energy: -55.919 bonds (distance) P-C4' energy: -56.478 flat angles C4'-P-C4' energy: -66.266 flat angles P-C4'-P energy: -36.127 tors. eta vs tors. theta energy: -88.259 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: 4, replica: 9 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -889.481739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.481739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.481739 (E_RNA) where: Base-Base interactions energy: -611.103 where: short stacking energy: -264.691 Base-Backbone interact. energy: 1.090 local terms energy: -279.468613 where: bonds (distance) C4'-P energy: -58.884 bonds (distance) P-C4' energy: -51.814 flat angles C4'-P-C4' energy: -61.615 flat angles P-C4'-P energy: -36.041 tors. eta vs tors. theta energy: -71.115 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: 5, replica: 2 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -776.306359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.306359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.306359 (E_RNA) where: Base-Base interactions energy: -519.732 where: short stacking energy: -239.125 Base-Backbone interact. energy: -0.565 local terms energy: -256.009175 where: bonds (distance) C4'-P energy: -57.557 bonds (distance) P-C4' energy: -53.562 flat angles C4'-P-C4' energy: -48.643 flat angles P-C4'-P energy: -41.362 tors. eta vs tors. theta energy: -54.885 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: 6, replica: 3 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -681.718902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.718902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.718902 (E_RNA) where: Base-Base interactions energy: -428.841 where: short stacking energy: -210.196 Base-Backbone interact. energy: -2.261 local terms energy: -250.617139 where: bonds (distance) C4'-P energy: -55.349 bonds (distance) P-C4' energy: -59.909 flat angles C4'-P-C4' energy: -59.096 flat angles P-C4'-P energy: -30.380 tors. eta vs tors. theta energy: -45.882 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: 7, replica: 4 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -606.986411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.986411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.986411 (E_RNA) where: Base-Base interactions energy: -380.897 where: short stacking energy: -172.980 Base-Backbone interact. energy: 0.079 local terms energy: -226.168051 where: bonds (distance) C4'-P energy: -52.000 bonds (distance) P-C4' energy: -62.709 flat angles C4'-P-C4' energy: -49.692 flat angles P-C4'-P energy: -38.091 tors. eta vs tors. theta energy: -23.676 Dist. restrs. and SS energy: 0.000 (S_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: 82 Temperature: 1.250000 Total energy: -548.572606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.572606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.572606 (E_RNA) where: Base-Base interactions energy: -328.716 where: short stacking energy: -157.098 Base-Backbone interact. energy: -0.015 local terms energy: -219.841679 where: bonds (distance) C4'-P energy: -56.498 bonds (distance) P-C4' energy: -57.514 flat angles C4'-P-C4' energy: -50.512 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -34.529 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: 9, replica: 7 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -310.390094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.390094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.390094 (E_RNA) where: Base-Base interactions energy: -149.166 where: short stacking energy: -69.671 Base-Backbone interact. energy: -2.733 local terms energy: -158.490613 where: bonds (distance) C4'-P energy: -50.252 bonds (distance) P-C4' energy: -38.524 flat angles C4'-P-C4' energy: -50.072 flat angles P-C4'-P energy: -31.116 tors. eta vs tors. theta energy: 11.473 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: 10, replica: 5 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -247.280095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.280095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.280095 (E_RNA) where: Base-Base interactions energy: -109.265 where: short stacking energy: -65.893 Base-Backbone interact. energy: -0.360 local terms energy: -137.654937 where: bonds (distance) C4'-P energy: -47.724 bonds (distance) P-C4' energy: -44.063 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -20.267 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: 1 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -987.722897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.722897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.722897 (E_RNA) where: Base-Base interactions energy: -668.312 where: short stacking energy: -322.893 Base-Backbone interact. energy: -1.379 local terms energy: -318.031696 where: bonds (distance) C4'-P energy: -57.550 bonds (distance) P-C4' energy: -59.839 flat angles C4'-P-C4' energy: -69.345 flat angles P-C4'-P energy: -44.221 tors. eta vs tors. theta energy: -87.076 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: 10 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -952.314348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.314348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.314348 (E_RNA) where: Base-Base interactions energy: -627.035 where: short stacking energy: -299.304 Base-Backbone interact. energy: -2.253 local terms energy: -323.026527 where: bonds (distance) C4'-P energy: -59.162 bonds (distance) P-C4' energy: -59.577 flat angles C4'-P-C4' energy: -71.941 flat angles P-C4'-P energy: -47.212 tors. eta vs tors. theta energy: -85.136 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: 83 Temperature: 1.000000 Total energy: -896.498516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.498516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.498516 (E_RNA) where: Base-Base interactions energy: -592.809 where: short stacking energy: -284.129 Base-Backbone interact. energy: 5.372 local terms energy: -309.062159 where: bonds (distance) C4'-P energy: -55.067 bonds (distance) P-C4' energy: -58.415 flat angles C4'-P-C4' energy: -73.026 flat angles P-C4'-P energy: -36.029 tors. eta vs tors. theta energy: -86.525 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: 4, replica: 9 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -885.734305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.734305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.734305 (E_RNA) where: Base-Base interactions energy: -586.138 where: short stacking energy: -262.040 Base-Backbone interact. energy: -2.002 local terms energy: -297.594558 where: bonds (distance) C4'-P energy: -55.254 bonds (distance) P-C4' energy: -50.719 flat angles C4'-P-C4' energy: -67.181 flat angles P-C4'-P energy: -46.933 tors. eta vs tors. theta energy: -77.508 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: 2 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -775.314870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.314870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.314870 (E_RNA) where: Base-Base interactions energy: -509.679 where: short stacking energy: -227.088 Base-Backbone interact. energy: -1.321 local terms energy: -264.314603 where: bonds (distance) C4'-P energy: -50.118 bonds (distance) P-C4' energy: -59.468 flat angles C4'-P-C4' energy: -56.748 flat angles P-C4'-P energy: -40.370 tors. eta vs tors. theta energy: -57.610 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: 6, replica: 4 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -688.936130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.936130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.936130 (E_RNA) where: Base-Base interactions energy: -430.310 where: short stacking energy: -201.059 Base-Backbone interact. energy: -1.563 local terms energy: -257.062969 where: bonds (distance) C4'-P energy: -58.712 bonds (distance) P-C4' energy: -60.804 flat angles C4'-P-C4' energy: -57.534 flat angles P-C4'-P energy: -27.396 tors. eta vs tors. theta energy: -52.616 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: 7, replica: 3 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -606.115754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.115754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.115754 (E_RNA) where: Base-Base interactions energy: -374.766 where: short stacking energy: -180.043 Base-Backbone interact. energy: -2.334 local terms energy: -229.015478 where: bonds (distance) C4'-P energy: -35.211 bonds (distance) P-C4' energy: -50.437 flat angles C4'-P-C4' energy: -57.032 flat angles P-C4'-P energy: -40.835 tors. eta vs tors. theta energy: -45.501 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: 8, replica: 8 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -545.255454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.255454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.255454 (E_RNA) where: Base-Base interactions energy: -331.756 where: short stacking energy: -147.397 Base-Backbone interact. energy: 1.766 local terms energy: -215.266122 where: bonds (distance) C4'-P energy: -49.893 bonds (distance) P-C4' energy: -53.577 flat angles C4'-P-C4' energy: -49.234 flat angles P-C4'-P energy: -35.775 tors. eta vs tors. theta energy: -26.787 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: 9, replica: 7 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -273.165462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.165462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.165462 (E_RNA) where: Base-Base interactions energy: -106.887 where: short stacking energy: -89.536 Base-Backbone interact. energy: -1.591 local terms energy: -164.687923 where: bonds (distance) C4'-P energy: -46.009 bonds (distance) P-C4' energy: -53.804 flat angles C4'-P-C4' energy: -40.633 flat angles P-C4'-P energy: -25.275 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: 5 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -284.282222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.282222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.282222 (E_RNA) where: Base-Base interactions energy: -113.667 where: short stacking energy: -75.174 Base-Backbone interact. energy: 1.590 local terms energy: -172.206133 where: bonds (distance) C4'-P energy: -43.057 bonds (distance) P-C4' energy: -55.411 flat angles C4'-P-C4' energy: -49.095 flat angles P-C4'-P energy: -33.570 tors. eta vs tors. theta energy: 8.928 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: 1 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -1000.280093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.280093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.280093 (E_RNA) where: Base-Base interactions energy: -672.516 where: short stacking energy: -312.773 Base-Backbone interact. energy: -0.544 local terms energy: -327.219818 where: bonds (distance) C4'-P energy: -60.616 bonds (distance) P-C4' energy: -62.734 flat angles C4'-P-C4' energy: -71.750 flat angles P-C4'-P energy: -40.540 tors. eta vs tors. theta energy: -91.580 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: 2, replica: 10 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -936.976580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.976580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.976580 (E_RNA) where: Base-Base interactions energy: -643.810 where: short stacking energy: -298.360 Base-Backbone interact. energy: -0.292 local terms energy: -292.874532 where: bonds (distance) C4'-P energy: -46.980 bonds (distance) P-C4' energy: -61.483 flat angles C4'-P-C4' energy: -65.509 flat angles P-C4'-P energy: -49.188 tors. eta vs tors. theta energy: -69.714 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: 3, replica: 6 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -884.242440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.242440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.242440 (E_RNA) where: Base-Base interactions energy: -576.992 where: short stacking energy: -292.668 Base-Backbone interact. energy: -0.432 local terms energy: -306.818010 where: bonds (distance) C4'-P energy: -57.290 bonds (distance) P-C4' energy: -59.456 flat angles C4'-P-C4' energy: -66.431 flat angles P-C4'-P energy: -38.489 tors. eta vs tors. theta energy: -85.152 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: 9 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -884.147327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.147327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.147327 (E_RNA) where: Base-Base interactions energy: -602.343 where: short stacking energy: -276.224 Base-Backbone interact. energy: 1.051 local terms energy: -282.855601 where: bonds (distance) C4'-P energy: -52.766 bonds (distance) P-C4' energy: -59.321 flat angles C4'-P-C4' energy: -51.738 flat angles P-C4'-P energy: -37.721 tors. eta vs tors. theta energy: -81.310 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: 5, replica: 2 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -795.383437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.383437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.383437 (E_RNA) where: Base-Base interactions energy: -521.438 where: short stacking energy: -244.487 Base-Backbone interact. energy: 0.685 local terms energy: -274.630646 where: bonds (distance) C4'-P energy: -54.946 bonds (distance) P-C4' energy: -60.076 flat angles C4'-P-C4' energy: -68.112 flat angles P-C4'-P energy: -37.951 tors. eta vs tors. theta energy: -53.545 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: 6, replica: 4 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -689.012990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.012990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.012990 (E_RNA) where: Base-Base interactions energy: -432.656 where: short stacking energy: -193.725 Base-Backbone interact. energy: 2.073 local terms energy: -258.430143 where: bonds (distance) C4'-P energy: -60.701 bonds (distance) P-C4' energy: -54.276 flat angles C4'-P-C4' energy: -59.450 flat angles P-C4'-P energy: -41.421 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: 7, replica: 3 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -610.672106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.672106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.672106 (E_RNA) where: Base-Base interactions energy: -386.726 where: short stacking energy: -180.023 Base-Backbone interact. energy: 0.795 local terms energy: -224.741544 where: bonds (distance) C4'-P energy: -50.339 bonds (distance) P-C4' energy: -51.138 flat angles C4'-P-C4' energy: -57.278 flat angles P-C4'-P energy: -30.069 tors. eta vs tors. theta energy: -35.918 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: 8 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -564.859855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.859855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.859855 (E_RNA) where: Base-Base interactions energy: -346.764 where: short stacking energy: -167.788 Base-Backbone interact. energy: -0.246 local terms energy: -217.850565 where: bonds (distance) C4'-P energy: -44.142 bonds (distance) P-C4' energy: -50.583 flat angles C4'-P-C4' energy: -54.196 flat angles P-C4'-P energy: -40.685 tors. eta vs tors. theta energy: -28.245 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: 9, replica: 5 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -299.733555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.733555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.733555 (E_RNA) where: Base-Base interactions energy: -135.503 where: short stacking energy: -84.365 Base-Backbone interact. energy: -0.777 local terms energy: -163.454257 where: bonds (distance) C4'-P energy: -45.389 bonds (distance) P-C4' energy: -45.410 flat angles C4'-P-C4' energy: -42.366 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -5.421 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: 10, replica: 7 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -250.380782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.380782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.380782 (E_RNA) where: Base-Base interactions energy: -97.129 where: short stacking energy: -87.364 Base-Backbone interact. energy: 1.588 local terms energy: -154.839881 where: bonds (distance) C4'-P energy: -38.168 bonds (distance) P-C4' energy: -54.809 flat angles C4'-P-C4' energy: -50.523 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: 6.633 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: 1, replica: 1 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -979.115787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.115787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.115787 (E_RNA) where: Base-Base interactions energy: -662.668 where: short stacking energy: -289.749 Base-Backbone interact. energy: -1.142 local terms energy: -315.305667 where: bonds (distance) C4'-P energy: -56.413 bonds (distance) P-C4' energy: -53.978 flat angles C4'-P-C4' energy: -71.650 flat angles P-C4'-P energy: -55.294 tors. eta vs tors. theta energy: -77.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -949.462242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.462242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.462242 (E_RNA) where: Base-Base interactions energy: -639.814 where: short stacking energy: -290.632 Base-Backbone interact. energy: -1.107 local terms energy: -308.541620 where: bonds (distance) C4'-P energy: -49.029 bonds (distance) P-C4' energy: -67.038 flat angles C4'-P-C4' energy: -66.371 flat angles P-C4'-P energy: -39.466 tors. eta vs tors. theta energy: -86.637 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: 3, replica: 6 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -860.494310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.494310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.494310 (E_RNA) where: Base-Base interactions energy: -531.461 where: short stacking energy: -278.599 Base-Backbone interact. energy: -0.639 local terms energy: -328.394150 where: bonds (distance) C4'-P energy: -59.950 bonds (distance) P-C4' energy: -68.613 flat angles C4'-P-C4' energy: -67.261 flat angles P-C4'-P energy: -44.132 tors. eta vs tors. theta energy: -88.438 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: 4, replica: 9 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -930.093938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.093938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.093938 (E_RNA) where: Base-Base interactions energy: -620.292 where: short stacking energy: -286.319 Base-Backbone interact. energy: 2.438 local terms energy: -312.240117 where: bonds (distance) C4'-P energy: -52.993 bonds (distance) P-C4' energy: -56.006 flat angles C4'-P-C4' energy: -71.552 flat angles P-C4'-P energy: -37.829 tors. eta vs tors. theta energy: -93.860 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: 5, replica: 2 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -790.922419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.922419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.922419 (E_RNA) where: Base-Base interactions energy: -504.906 where: short stacking energy: -231.919 Base-Backbone interact. energy: -0.608 local terms energy: -285.408416 where: bonds (distance) C4'-P energy: -60.336 bonds (distance) P-C4' energy: -58.796 flat angles C4'-P-C4' energy: -58.746 flat angles P-C4'-P energy: -45.901 tors. eta vs tors. theta energy: -61.630 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: 4 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -721.091465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.091465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.091465 (E_RNA) where: Base-Base interactions energy: -442.946 where: short stacking energy: -227.390 Base-Backbone interact. energy: 0.368 local terms energy: -278.513322 where: bonds (distance) C4'-P energy: -61.512 bonds (distance) P-C4' energy: -56.952 flat angles C4'-P-C4' energy: -58.054 flat angles P-C4'-P energy: -37.872 tors. eta vs tors. theta energy: -64.124 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: 3 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -594.623526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.623526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.623526 (E_RNA) where: Base-Base interactions energy: -372.251 where: short stacking energy: -168.045 Base-Backbone interact. energy: -0.907 local terms energy: -221.465541 where: bonds (distance) C4'-P energy: -35.815 bonds (distance) P-C4' energy: -54.936 flat angles C4'-P-C4' energy: -50.943 flat angles P-C4'-P energy: -40.762 tors. eta vs tors. theta energy: -39.010 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: 8, replica: 8 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -544.518971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.518971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.518971 (E_RNA) where: Base-Base interactions energy: -325.291 where: short stacking energy: -159.610 Base-Backbone interact. energy: -1.096 local terms energy: -218.132258 where: bonds (distance) C4'-P energy: -40.441 bonds (distance) P-C4' energy: -54.369 flat angles C4'-P-C4' energy: -55.193 flat angles P-C4'-P energy: -33.931 tors. eta vs tors. theta energy: -34.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -350.092768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.092768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.092768 (E_RNA) where: Base-Base interactions energy: -184.976 where: short stacking energy: -98.818 Base-Backbone interact. energy: -0.602 local terms energy: -164.514508 where: bonds (distance) C4'-P energy: -54.551 bonds (distance) P-C4' energy: -51.000 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -3.970 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: 7 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -253.431286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.431286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.431286 (E_RNA) where: Base-Base interactions energy: -93.322 where: short stacking energy: -78.236 Base-Backbone interact. energy: -0.251 local terms energy: -159.857746 where: bonds (distance) C4'-P energy: -61.193 bonds (distance) P-C4' energy: -47.054 flat angles C4'-P-C4' energy: -43.185 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: 6.258 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: 1 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -975.548650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.548650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.548650 (E_RNA) where: Base-Base interactions energy: -653.852 where: short stacking energy: -297.718 Base-Backbone interact. energy: -0.314 local terms energy: -321.382609 where: bonds (distance) C4'-P energy: -58.495 bonds (distance) P-C4' energy: -60.694 flat angles C4'-P-C4' energy: -74.665 flat angles P-C4'-P energy: -45.930 tors. eta vs tors. theta energy: -81.598 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: 10 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -965.694469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.694469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.694469 (E_RNA) where: Base-Base interactions energy: -643.298 where: short stacking energy: -275.446 Base-Backbone interact. energy: -0.209 local terms energy: -322.187349 where: bonds (distance) C4'-P energy: -63.994 bonds (distance) P-C4' energy: -61.171 flat angles C4'-P-C4' energy: -68.679 flat angles P-C4'-P energy: -41.543 tors. eta vs tors. theta energy: -86.800 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: 3, replica: 9 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -934.112391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.112391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.112391 (E_RNA) where: Base-Base interactions energy: -596.423 where: short stacking energy: -281.170 Base-Backbone interact. energy: -1.742 local terms energy: -335.947681 where: bonds (distance) C4'-P energy: -60.879 bonds (distance) P-C4' energy: -67.047 flat angles C4'-P-C4' energy: -76.506 flat angles P-C4'-P energy: -48.619 tors. eta vs tors. theta energy: -82.898 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: 4, replica: 6 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -844.159497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.159497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.159497 (E_RNA) where: Base-Base interactions energy: -551.989 where: short stacking energy: -231.002 Base-Backbone interact. energy: 0.210 local terms energy: -292.380443 where: bonds (distance) C4'-P energy: -57.125 bonds (distance) P-C4' energy: -62.461 flat angles C4'-P-C4' energy: -62.410 flat angles P-C4'-P energy: -40.782 tors. eta vs tors. theta energy: -69.602 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: 5, replica: 2 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -804.629870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.629870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.629870 (E_RNA) where: Base-Base interactions energy: -525.882 where: short stacking energy: -228.703 Base-Backbone interact. energy: -0.517 local terms energy: -278.230944 where: bonds (distance) C4'-P energy: -60.154 bonds (distance) P-C4' energy: -60.017 flat angles C4'-P-C4' energy: -61.210 flat angles P-C4'-P energy: -35.914 tors. eta vs tors. theta energy: -60.936 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: 6, replica: 4 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -685.271132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.271132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.271132 (E_RNA) where: Base-Base interactions energy: -436.159 where: short stacking energy: -211.464 Base-Backbone interact. energy: 2.629 local terms energy: -251.741699 where: bonds (distance) C4'-P energy: -60.046 bonds (distance) P-C4' energy: -57.700 flat angles C4'-P-C4' energy: -57.556 flat angles P-C4'-P energy: -33.207 tors. eta vs tors. theta energy: -43.233 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: 7, replica: 8 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -566.039434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.039434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.039434 (E_RNA) where: Base-Base interactions energy: -328.591 where: short stacking energy: -150.611 Base-Backbone interact. energy: -0.906 local terms energy: -236.542480 where: bonds (distance) C4'-P energy: -53.775 bonds (distance) P-C4' energy: -56.694 flat angles C4'-P-C4' energy: -56.045 flat angles P-C4'-P energy: -38.822 tors. eta vs tors. theta energy: -31.207 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: 8, replica: 3 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -574.157025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.157025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.157025 (E_RNA) where: Base-Base interactions energy: -335.664 where: short stacking energy: -164.091 Base-Backbone interact. energy: -0.957 local terms energy: -237.536397 where: bonds (distance) C4'-P energy: -44.520 bonds (distance) P-C4' energy: -59.685 flat angles C4'-P-C4' energy: -52.013 flat angles P-C4'-P energy: -45.734 tors. eta vs tors. theta energy: -35.584 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: 86 Temperature: 1.300000 Total energy: -279.166946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.166946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.166946 (E_RNA) where: Base-Base interactions energy: -102.728 where: short stacking energy: -83.103 Base-Backbone interact. energy: -1.262 local terms energy: -175.177813 where: bonds (distance) C4'-P energy: -51.552 bonds (distance) P-C4' energy: -51.248 flat angles C4'-P-C4' energy: -45.240 flat angles P-C4'-P energy: -31.748 tors. eta vs tors. theta energy: 4.609 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: 5 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -305.241978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.241978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.241978 (E_RNA) where: Base-Base interactions energy: -156.258 where: short stacking energy: -70.484 Base-Backbone interact. energy: 1.775 local terms energy: -150.758745 where: bonds (distance) C4'-P energy: -55.201 bonds (distance) P-C4' energy: -44.423 flat angles C4'-P-C4' energy: -48.706 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: 16.748 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: 1, replica: 1 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -959.682802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.682802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.682802 (E_RNA) where: Base-Base interactions energy: -637.439 where: short stacking energy: -303.319 Base-Backbone interact. energy: 1.902 local terms energy: -324.145549 where: bonds (distance) C4'-P energy: -62.908 bonds (distance) P-C4' energy: -63.946 flat angles C4'-P-C4' energy: -63.706 flat angles P-C4'-P energy: -47.193 tors. eta vs tors. theta energy: -86.393 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: 9 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -938.464392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.464392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.464392 (E_RNA) where: Base-Base interactions energy: -648.326 where: short stacking energy: -292.206 Base-Backbone interact. energy: -2.240 local terms energy: -287.898290 where: bonds (distance) C4'-P energy: -52.711 bonds (distance) P-C4' energy: -57.439 flat angles C4'-P-C4' energy: -65.108 flat angles P-C4'-P energy: -36.369 tors. eta vs tors. theta energy: -76.271 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: 3, replica: 10 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -937.932516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.932516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.932516 (E_RNA) where: Base-Base interactions energy: -644.649 where: short stacking energy: -284.209 Base-Backbone interact. energy: 0.591 local terms energy: -293.874459 where: bonds (distance) C4'-P energy: -52.677 bonds (distance) P-C4' energy: -57.917 flat angles C4'-P-C4' energy: -64.685 flat angles P-C4'-P energy: -39.487 tors. eta vs tors. theta energy: -79.108 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: 4, replica: 6 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -884.473360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.473360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.473360 (E_RNA) where: Base-Base interactions energy: -590.526 where: short stacking energy: -267.906 Base-Backbone interact. energy: -2.057 local terms energy: -291.891086 where: bonds (distance) C4'-P energy: -55.984 bonds (distance) P-C4' energy: -56.468 flat angles C4'-P-C4' energy: -56.233 flat angles P-C4'-P energy: -38.478 tors. eta vs tors. theta energy: -84.729 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: 5, replica: 2 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -829.291916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.291916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.291916 (E_RNA) where: Base-Base interactions energy: -554.575 where: short stacking energy: -251.071 Base-Backbone interact. energy: -0.454 local terms energy: -274.263345 where: bonds (distance) C4'-P energy: -49.541 bonds (distance) P-C4' energy: -52.249 flat angles C4'-P-C4' energy: -58.122 flat angles P-C4'-P energy: -45.831 tors. eta vs tors. theta energy: -68.521 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: 6, replica: 4 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -684.682337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.682337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.682337 (E_RNA) where: Base-Base interactions energy: -416.717 where: short stacking energy: -202.909 Base-Backbone interact. energy: -0.599 local terms energy: -267.366422 where: bonds (distance) C4'-P energy: -50.196 bonds (distance) P-C4' energy: -59.004 flat angles C4'-P-C4' energy: -60.823 flat angles P-C4'-P energy: -39.848 tors. eta vs tors. theta energy: -57.495 Dist. restrs. and SS energy: 0.000 (S_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: 87 Temperature: 1.200000 Total energy: -564.534077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.534077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.534077 (E_RNA) where: Base-Base interactions energy: -344.404 where: short stacking energy: -152.722 Base-Backbone interact. energy: 0.043 local terms energy: -220.172689 where: bonds (distance) C4'-P energy: -47.658 bonds (distance) P-C4' energy: -57.977 flat angles C4'-P-C4' energy: -55.087 flat angles P-C4'-P energy: -29.345 tors. eta vs tors. theta energy: -30.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -554.618607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.618607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.618607 (E_RNA) where: Base-Base interactions energy: -329.930 where: short stacking energy: -172.002 Base-Backbone interact. energy: 4.949 local terms energy: -229.637712 where: bonds (distance) C4'-P energy: -61.802 bonds (distance) P-C4' energy: -55.916 flat angles C4'-P-C4' energy: -51.103 flat angles P-C4'-P energy: -34.984 tors. eta vs tors. theta energy: -25.832 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: 9, replica: 7 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -330.515205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.515205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.515205 (E_RNA) where: Base-Base interactions energy: -155.328 where: short stacking energy: -86.957 Base-Backbone interact. energy: -0.373 local terms energy: -174.814376 where: bonds (distance) C4'-P energy: -55.338 bonds (distance) P-C4' energy: -56.838 flat angles C4'-P-C4' energy: -41.749 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: 1.569 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: 10, replica: 5 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -254.821016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.821016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.821016 (E_RNA) where: Base-Base interactions energy: -99.149 where: short stacking energy: -67.597 Base-Backbone interact. energy: -0.687 local terms energy: -154.985191 where: bonds (distance) C4'-P energy: -43.380 bonds (distance) P-C4' energy: -51.188 flat angles C4'-P-C4' energy: -38.577 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: 4.009 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: 1, replica: 1 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -967.318279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.318279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.318279 (E_RNA) where: Base-Base interactions energy: -641.101 where: short stacking energy: -295.140 Base-Backbone interact. energy: 0.969 local terms energy: -327.185926 where: bonds (distance) C4'-P energy: -58.370 bonds (distance) P-C4' energy: -65.925 flat angles C4'-P-C4' energy: -70.101 flat angles P-C4'-P energy: -51.261 tors. eta vs tors. theta energy: -81.530 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: 2, replica: 9 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -937.667893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.667893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.667893 (E_RNA) where: Base-Base interactions energy: -633.440 where: short stacking energy: -274.190 Base-Backbone interact. energy: 1.513 local terms energy: -305.740680 where: bonds (distance) C4'-P energy: -57.765 bonds (distance) P-C4' energy: -55.412 flat angles C4'-P-C4' energy: -66.204 flat angles P-C4'-P energy: -46.816 tors. eta vs tors. theta energy: -79.545 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: 3, replica: 6 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -871.032668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.032668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.032668 (E_RNA) where: Base-Base interactions energy: -567.430 where: short stacking energy: -278.895 Base-Backbone interact. energy: -0.611 local terms energy: -302.991145 where: bonds (distance) C4'-P energy: -60.318 bonds (distance) P-C4' energy: -60.813 flat angles C4'-P-C4' energy: -67.315 flat angles P-C4'-P energy: -38.878 tors. eta vs tors. theta energy: -75.667 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: 4, replica: 10 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -916.104705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.104705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.104705 (E_RNA) where: Base-Base interactions energy: -617.197 where: short stacking energy: -270.441 Base-Backbone interact. energy: -0.274 local terms energy: -298.633469 where: bonds (distance) C4'-P energy: -62.624 bonds (distance) P-C4' energy: -53.457 flat angles C4'-P-C4' energy: -64.738 flat angles P-C4'-P energy: -34.041 tors. eta vs tors. theta energy: -83.774 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: 5, replica: 2 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -816.025352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.025352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.025352 (E_RNA) where: Base-Base interactions energy: -557.656 where: short stacking energy: -242.036 Base-Backbone interact. energy: -1.250 local terms energy: -257.119604 where: bonds (distance) C4'-P energy: -51.643 bonds (distance) P-C4' energy: -46.310 flat angles C4'-P-C4' energy: -62.306 flat angles P-C4'-P energy: -34.173 tors. eta vs tors. theta energy: -62.687 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: 6, replica: 4 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -679.823028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.823028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.823028 (E_RNA) where: Base-Base interactions energy: -423.003 where: short stacking energy: -201.460 Base-Backbone interact. energy: -1.847 local terms energy: -254.972434 where: bonds (distance) C4'-P energy: -47.916 bonds (distance) P-C4' energy: -53.826 flat angles C4'-P-C4' energy: -67.074 flat angles P-C4'-P energy: -36.848 tors. eta vs tors. theta energy: -49.308 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: 7, replica: 3 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -604.811639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.811639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.811639 (E_RNA) where: Base-Base interactions energy: -382.984 where: short stacking energy: -186.813 Base-Backbone interact. energy: 0.898 local terms energy: -222.725294 where: bonds (distance) C4'-P energy: -54.132 bonds (distance) P-C4' energy: -55.766 flat angles C4'-P-C4' energy: -44.570 flat angles P-C4'-P energy: -33.547 tors. eta vs tors. theta energy: -34.710 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: 8, replica: 8 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -547.232354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.232354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.232354 (E_RNA) where: Base-Base interactions energy: -338.877 where: short stacking energy: -163.137 Base-Backbone interact. energy: -1.184 local terms energy: -207.170427 where: bonds (distance) C4'-P energy: -52.212 bonds (distance) P-C4' energy: -55.665 flat angles C4'-P-C4' energy: -57.419 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -19.756 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: 9, replica: 7 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -407.368383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.368383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.368383 (E_RNA) where: Base-Base interactions energy: -203.845 where: short stacking energy: -110.955 Base-Backbone interact. energy: -0.802 local terms energy: -202.720876 where: bonds (distance) C4'-P energy: -57.168 bonds (distance) P-C4' energy: -56.020 flat angles C4'-P-C4' energy: -49.994 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -13.873 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: 10, replica: 5 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -305.163303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.163303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.163303 (E_RNA) where: Base-Base interactions energy: -139.771 where: short stacking energy: -76.275 Base-Backbone interact. energy: 0.410 local terms energy: -165.801999 where: bonds (distance) C4'-P energy: -57.520 bonds (distance) P-C4' energy: -43.193 flat angles C4'-P-C4' energy: -45.385 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: 5.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -977.406487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.406487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.406487 (E_RNA) where: Base-Base interactions energy: -649.888 where: short stacking energy: -299.935 Base-Backbone interact. energy: -0.725 local terms energy: -326.793983 where: bonds (distance) C4'-P energy: -63.138 bonds (distance) P-C4' energy: -66.605 flat angles C4'-P-C4' energy: -64.707 flat angles P-C4'-P energy: -48.377 tors. eta vs tors. theta energy: -83.968 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: 9 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -944.466847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.466847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.466847 (E_RNA) where: Base-Base interactions energy: -642.736 where: short stacking energy: -279.233 Base-Backbone interact. energy: -1.576 local terms energy: -300.154926 where: bonds (distance) C4'-P energy: -49.509 bonds (distance) P-C4' energy: -56.716 flat angles C4'-P-C4' energy: -61.099 flat angles P-C4'-P energy: -49.474 tors. eta vs tors. theta energy: -83.356 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: 6 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -897.390245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.390245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.390245 (E_RNA) where: Base-Base interactions energy: -586.018 where: short stacking energy: -265.836 Base-Backbone interact. energy: -0.481 local terms energy: -310.891956 where: bonds (distance) C4'-P energy: -55.733 bonds (distance) P-C4' energy: -61.061 flat angles C4'-P-C4' energy: -63.052 flat angles P-C4'-P energy: -44.784 tors. eta vs tors. theta energy: -86.261 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: 4, replica: 10 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -868.549760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.549760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.549760 (E_RNA) where: Base-Base interactions energy: -573.645 where: short stacking energy: -256.540 Base-Backbone interact. energy: -1.193 local terms energy: -293.712078 where: bonds (distance) C4'-P energy: -54.896 bonds (distance) P-C4' energy: -62.027 flat angles C4'-P-C4' energy: -60.770 flat angles P-C4'-P energy: -34.894 tors. eta vs tors. theta energy: -81.126 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: 5, replica: 2 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -800.120839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.120839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.120839 (E_RNA) where: Base-Base interactions energy: -525.386 where: short stacking energy: -239.709 Base-Backbone interact. energy: -0.828 local terms energy: -273.906834 where: bonds (distance) C4'-P energy: -60.221 bonds (distance) P-C4' energy: -58.472 flat angles C4'-P-C4' energy: -51.138 flat angles P-C4'-P energy: -41.142 tors. eta vs tors. theta energy: -62.933 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: 6, replica: 4 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -671.353093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.353093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.353093 (E_RNA) where: Base-Base interactions energy: -419.284 where: short stacking energy: -189.779 Base-Backbone interact. energy: 3.867 local terms energy: -255.935496 where: bonds (distance) C4'-P energy: -53.945 bonds (distance) P-C4' energy: -54.370 flat angles C4'-P-C4' energy: -63.482 flat angles P-C4'-P energy: -44.664 tors. eta vs tors. theta energy: -39.474 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: 3 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -587.312422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.312422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.312422 (E_RNA) where: Base-Base interactions energy: -352.521 where: short stacking energy: -165.499 Base-Backbone interact. energy: -0.449 local terms energy: -234.342272 where: bonds (distance) C4'-P energy: -52.704 bonds (distance) P-C4' energy: -46.287 flat angles C4'-P-C4' energy: -57.779 flat angles P-C4'-P energy: -33.624 tors. eta vs tors. theta energy: -43.948 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: 8, replica: 8 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -535.963569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.963569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.963569 (E_RNA) where: Base-Base interactions energy: -322.344 where: short stacking energy: -127.881 Base-Backbone interact. energy: -1.048 local terms energy: -212.571511 where: bonds (distance) C4'-P energy: -46.351 bonds (distance) P-C4' energy: -55.165 flat angles C4'-P-C4' energy: -54.553 flat angles P-C4'-P energy: -35.045 tors. eta vs tors. theta energy: -21.457 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: 9, replica: 7 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -365.165800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.165800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.165800 (E_RNA) where: Base-Base interactions energy: -182.462 where: short stacking energy: -121.488 Base-Backbone interact. energy: 0.440 local terms energy: -183.143925 where: bonds (distance) C4'-P energy: -48.760 bonds (distance) P-C4' energy: -47.279 flat angles C4'-P-C4' energy: -43.898 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -21.761 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: 10, replica: 5 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -255.126698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.126698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.126698 (E_RNA) where: Base-Base interactions energy: -100.525 where: short stacking energy: -94.074 Base-Backbone interact. energy: 1.702 local terms energy: -156.304056 where: bonds (distance) C4'-P energy: -55.254 bonds (distance) P-C4' energy: -45.163 flat angles C4'-P-C4' energy: -40.996 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: 7.906 Dist. restrs. and SS energy: 0.000 (S_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: 90 Temperature: 0.900000 Total energy: -963.742089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.742089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.742089 (E_RNA) where: Base-Base interactions energy: -648.136 where: short stacking energy: -305.668 Base-Backbone interact. energy: -0.802 local terms energy: -314.803666 where: bonds (distance) C4'-P energy: -58.943 bonds (distance) P-C4' energy: -69.437 flat angles C4'-P-C4' energy: -65.804 flat angles P-C4'-P energy: -41.611 tors. eta vs tors. theta energy: -79.009 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: 90 Temperature: 0.950000 Total energy: -956.599008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.599008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.599008 (E_RNA) where: Base-Base interactions energy: -650.127 where: short stacking energy: -298.115 Base-Backbone interact. energy: -0.130 local terms energy: -306.342041 where: bonds (distance) C4'-P energy: -53.340 bonds (distance) P-C4' energy: -61.511 flat angles C4'-P-C4' energy: -66.486 flat angles P-C4'-P energy: -50.045 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: 3, replica: 6 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -936.217776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.217776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.217776 (E_RNA) where: Base-Base interactions energy: -625.094 where: short stacking energy: -294.406 Base-Backbone interact. energy: -0.284 local terms energy: -310.840142 where: bonds (distance) C4'-P energy: -61.104 bonds (distance) P-C4' energy: -58.299 flat angles C4'-P-C4' energy: -63.466 flat angles P-C4'-P energy: -42.800 tors. eta vs tors. theta energy: -85.171 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: 4, replica: 10 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -898.102041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.102041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.102041 (E_RNA) where: Base-Base interactions energy: -600.227 where: short stacking energy: -269.817 Base-Backbone interact. energy: -0.453 local terms energy: -297.421749 where: bonds (distance) C4'-P energy: -56.427 bonds (distance) P-C4' energy: -59.316 flat angles C4'-P-C4' energy: -70.214 flat angles P-C4'-P energy: -42.232 tors. eta vs tors. theta energy: -69.233 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: 5, replica: 2 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -819.376584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.376584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.376584 (E_RNA) where: Base-Base interactions energy: -556.718 where: short stacking energy: -256.018 Base-Backbone interact. energy: -0.265 local terms energy: -262.394320 where: bonds (distance) C4'-P energy: -51.595 bonds (distance) P-C4' energy: -52.943 flat angles C4'-P-C4' energy: -58.508 flat angles P-C4'-P energy: -35.289 tors. eta vs tors. theta energy: -64.059 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: 6, replica: 4 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -659.858724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.858724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.858724 (E_RNA) where: Base-Base interactions energy: -407.941 where: short stacking energy: -197.732 Base-Backbone interact. energy: 0.078 local terms energy: -251.995366 where: bonds (distance) C4'-P energy: -56.461 bonds (distance) P-C4' energy: -58.259 flat angles C4'-P-C4' energy: -57.308 flat angles P-C4'-P energy: -32.466 tors. eta vs tors. theta energy: -47.501 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: 7, replica: 3 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -592.866267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.866267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.866267 (E_RNA) where: Base-Base interactions energy: -361.794 where: short stacking energy: -173.972 Base-Backbone interact. energy: -1.200 local terms energy: -229.873141 where: bonds (distance) C4'-P energy: -44.300 bonds (distance) P-C4' energy: -49.915 flat angles C4'-P-C4' energy: -66.516 flat angles P-C4'-P energy: -40.051 tors. eta vs tors. theta energy: -29.091 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: 8, replica: 8 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -553.597840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.597840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.597840 (E_RNA) where: Base-Base interactions energy: -337.140 where: short stacking energy: -167.450 Base-Backbone interact. energy: 1.758 local terms energy: -218.215933 where: bonds (distance) C4'-P energy: -54.728 bonds (distance) P-C4' energy: -49.046 flat angles C4'-P-C4' energy: -38.518 flat angles P-C4'-P energy: -37.354 tors. eta vs tors. theta energy: -38.570 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: 7 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -392.954491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.954491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.954491 (E_RNA) where: Base-Base interactions energy: -215.822 where: short stacking energy: -132.157 Base-Backbone interact. energy: -1.366 local terms energy: -175.766104 where: bonds (distance) C4'-P energy: -42.420 bonds (distance) P-C4' energy: -44.510 flat angles C4'-P-C4' energy: -49.444 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -19.450 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: 10, replica: 5 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -247.498706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.498706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.498706 (E_RNA) where: Base-Base interactions energy: -86.931 where: short stacking energy: -59.693 Base-Backbone interact. energy: 3.508 local terms energy: -164.074971 where: bonds (distance) C4'-P energy: -58.469 bonds (distance) P-C4' energy: -58.674 flat angles C4'-P-C4' energy: -47.091 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: 22.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -962.826236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.826236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.826236 (E_RNA) where: Base-Base interactions energy: -642.752 where: short stacking energy: -296.886 Base-Backbone interact. energy: -0.608 local terms energy: -319.466325 where: bonds (distance) C4'-P energy: -67.023 bonds (distance) P-C4' energy: -64.919 flat angles C4'-P-C4' energy: -62.950 flat angles P-C4'-P energy: -40.293 tors. eta vs tors. theta energy: -84.281 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: 2, replica: 9 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -977.928093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.928093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.928093 (E_RNA) where: Base-Base interactions energy: -656.233 where: short stacking energy: -297.683 Base-Backbone interact. energy: -0.087 local terms energy: -321.607659 where: bonds (distance) C4'-P energy: -58.269 bonds (distance) P-C4' energy: -59.205 flat angles C4'-P-C4' energy: -71.344 flat angles P-C4'-P energy: -53.574 tors. eta vs tors. theta energy: -79.216 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: 3, replica: 6 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -893.547653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.547653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.547653 (E_RNA) where: Base-Base interactions energy: -586.881 where: short stacking energy: -298.694 Base-Backbone interact. energy: 3.551 local terms energy: -310.217411 where: bonds (distance) C4'-P energy: -57.267 bonds (distance) P-C4' energy: -55.119 flat angles C4'-P-C4' energy: -66.678 flat angles P-C4'-P energy: -42.699 tors. eta vs tors. theta energy: -88.455 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: 10 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -905.262005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.262005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.262005 (E_RNA) where: Base-Base interactions energy: -628.986 where: short stacking energy: -260.691 Base-Backbone interact. energy: 1.485 local terms energy: -277.760391 where: bonds (distance) C4'-P energy: -45.124 bonds (distance) P-C4' energy: -56.161 flat angles C4'-P-C4' energy: -52.434 flat angles P-C4'-P energy: -46.745 tors. eta vs tors. theta energy: -77.296 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: 5, replica: 2 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -822.863274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.863274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.863274 (E_RNA) where: Base-Base interactions energy: -537.206 where: short stacking energy: -260.954 Base-Backbone interact. energy: -0.411 local terms energy: -285.246568 where: bonds (distance) C4'-P energy: -56.428 bonds (distance) P-C4' energy: -56.251 flat angles C4'-P-C4' energy: -63.801 flat angles P-C4'-P energy: -31.283 tors. eta vs tors. theta energy: -77.482 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: 4 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -657.682422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.682422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.682422 (E_RNA) where: Base-Base interactions energy: -424.617 where: short stacking energy: -202.918 Base-Backbone interact. energy: -0.198 local terms energy: -232.866769 where: bonds (distance) C4'-P energy: -42.351 bonds (distance) P-C4' energy: -67.979 flat angles C4'-P-C4' energy: -46.445 flat angles P-C4'-P energy: -29.238 tors. eta vs tors. theta energy: -46.854 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: 7, replica: 3 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -606.531399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.531399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.531399 (E_RNA) where: Base-Base interactions energy: -379.737 where: short stacking energy: -195.116 Base-Backbone interact. energy: 0.503 local terms energy: -227.297754 where: bonds (distance) C4'-P energy: -41.071 bonds (distance) P-C4' energy: -53.822 flat angles C4'-P-C4' energy: -51.369 flat angles P-C4'-P energy: -38.635 tors. eta vs tors. theta energy: -42.401 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: 8, replica: 8 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -538.383680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.383680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.383680 (E_RNA) where: Base-Base interactions energy: -336.672 where: short stacking energy: -142.843 Base-Backbone interact. energy: 3.408 local terms energy: -205.119457 where: bonds (distance) C4'-P energy: -49.458 bonds (distance) P-C4' energy: -60.986 flat angles C4'-P-C4' energy: -44.884 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -23.336 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: 9, replica: 7 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -377.165171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.165171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.165171 (E_RNA) where: Base-Base interactions energy: -188.935 where: short stacking energy: -129.507 Base-Backbone interact. energy: -0.672 local terms energy: -187.558555 where: bonds (distance) C4'-P energy: -42.838 bonds (distance) P-C4' energy: -44.790 flat angles C4'-P-C4' energy: -52.888 flat angles P-C4'-P energy: -38.155 tors. eta vs tors. theta energy: -8.887 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: 10, replica: 5 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -256.596817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.596817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.596817 (E_RNA) where: Base-Base interactions energy: -95.499 where: short stacking energy: -50.239 Base-Backbone interact. energy: -4.274 local terms energy: -156.823453 where: bonds (distance) C4'-P energy: -42.155 bonds (distance) P-C4' energy: -57.294 flat angles C4'-P-C4' energy: -41.140 flat angles P-C4'-P energy: -30.518 tors. eta vs tors. theta energy: 14.284 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: 9 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -994.214357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.214357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.214357 (E_RNA) where: Base-Base interactions energy: -659.998 where: short stacking energy: -305.077 Base-Backbone interact. energy: -1.825 local terms energy: -332.391310 where: bonds (distance) C4'-P energy: -62.305 bonds (distance) P-C4' energy: -63.436 flat angles C4'-P-C4' energy: -77.138 flat angles P-C4'-P energy: -44.852 tors. eta vs tors. theta energy: -84.660 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: 1 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -929.324952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.324952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.324952 (E_RNA) where: Base-Base interactions energy: -607.179 where: short stacking energy: -275.482 Base-Backbone interact. energy: 1.177 local terms energy: -323.322234 where: bonds (distance) C4'-P energy: -60.985 bonds (distance) P-C4' energy: -58.093 flat angles C4'-P-C4' energy: -71.539 flat angles P-C4'-P energy: -47.741 tors. eta vs tors. theta energy: -84.964 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: 3, replica: 6 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -913.727674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.727674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.727674 (E_RNA) where: Base-Base interactions energy: -607.574 where: short stacking energy: -281.935 Base-Backbone interact. energy: -0.704 local terms energy: -305.449185 where: bonds (distance) C4'-P energy: -61.599 bonds (distance) P-C4' energy: -64.743 flat angles C4'-P-C4' energy: -58.581 flat angles P-C4'-P energy: -40.275 tors. eta vs tors. theta energy: -80.252 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: 10 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -895.803723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.803723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.803723 (E_RNA) where: Base-Base interactions energy: -603.503 where: short stacking energy: -257.193 Base-Backbone interact. energy: -0.484 local terms energy: -291.816993 where: bonds (distance) C4'-P energy: -58.902 bonds (distance) P-C4' energy: -53.787 flat angles C4'-P-C4' energy: -73.585 flat angles P-C4'-P energy: -36.117 tors. eta vs tors. theta energy: -69.427 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: 5, replica: 2 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -832.202333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.202333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.202333 (E_RNA) where: Base-Base interactions energy: -568.052 where: short stacking energy: -255.239 Base-Backbone interact. energy: -0.965 local terms energy: -263.185222 where: bonds (distance) C4'-P energy: -63.943 bonds (distance) P-C4' energy: -50.574 flat angles C4'-P-C4' energy: -54.401 flat angles P-C4'-P energy: -34.633 tors. eta vs tors. theta energy: -59.635 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: 6, replica: 4 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -705.195041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.195041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.195041 (E_RNA) where: Base-Base interactions energy: -449.766 where: short stacking energy: -206.201 Base-Backbone interact. energy: -1.008 local terms energy: -254.421464 where: bonds (distance) C4'-P energy: -54.886 bonds (distance) P-C4' energy: -59.528 flat angles C4'-P-C4' energy: -64.008 flat angles P-C4'-P energy: -27.876 tors. eta vs tors. theta energy: -48.123 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: 7, replica: 3 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -612.589870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.589870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.589870 (E_RNA) where: Base-Base interactions energy: -385.937 where: short stacking energy: -178.469 Base-Backbone interact. energy: 0.612 local terms energy: -227.264860 where: bonds (distance) C4'-P energy: -50.687 bonds (distance) P-C4' energy: -49.023 flat angles C4'-P-C4' energy: -54.345 flat angles P-C4'-P energy: -38.240 tors. eta vs tors. theta energy: -34.970 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: 8 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -566.339184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.339184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.339184 (E_RNA) where: Base-Base interactions energy: -365.271 where: short stacking energy: -133.116 Base-Backbone interact. energy: -2.529 local terms energy: -198.539084 where: bonds (distance) C4'-P energy: -52.920 bonds (distance) P-C4' energy: -49.740 flat angles C4'-P-C4' energy: -51.147 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -18.754 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: 9, replica: 7 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -385.937618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.937618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.937618 (E_RNA) where: Base-Base interactions energy: -176.575 where: short stacking energy: -99.739 Base-Backbone interact. energy: -1.671 local terms energy: -207.691571 where: bonds (distance) C4'-P energy: -51.632 bonds (distance) P-C4' energy: -57.647 flat angles C4'-P-C4' energy: -45.394 flat angles P-C4'-P energy: -35.038 tors. eta vs tors. theta energy: -17.981 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: 10, replica: 5 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -258.566164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.566164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.566164 (E_RNA) where: Base-Base interactions energy: -105.732 where: short stacking energy: -73.015 Base-Backbone interact. energy: -0.401 local terms energy: -152.433416 where: bonds (distance) C4'-P energy: -45.133 bonds (distance) P-C4' energy: -56.589 flat angles C4'-P-C4' energy: -35.013 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: 1.435 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: 1, replica: 9 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -970.501565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.501565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.501565 (E_RNA) where: Base-Base interactions energy: -655.973 where: short stacking energy: -289.631 Base-Backbone interact. energy: 1.176 local terms energy: -315.704299 where: bonds (distance) C4'-P energy: -58.166 bonds (distance) P-C4' energy: -58.589 flat angles C4'-P-C4' energy: -65.512 flat angles P-C4'-P energy: -48.190 tors. eta vs tors. theta energy: -85.248 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: 6 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -952.692504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.692504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.692504 (E_RNA) where: Base-Base interactions energy: -632.037 where: short stacking energy: -295.498 Base-Backbone interact. energy: -1.370 local terms energy: -319.285073 where: bonds (distance) C4'-P energy: -61.257 bonds (distance) P-C4' energy: -62.106 flat angles C4'-P-C4' energy: -57.809 flat angles P-C4'-P energy: -42.651 tors. eta vs tors. theta energy: -95.463 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: 3, replica: 1 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -907.999810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.999810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.999810 (E_RNA) where: Base-Base interactions energy: -601.951 where: short stacking energy: -285.573 Base-Backbone interact. energy: -1.451 local terms energy: -304.597305 where: bonds (distance) C4'-P energy: -59.164 bonds (distance) P-C4' energy: -56.763 flat angles C4'-P-C4' energy: -65.092 flat angles P-C4'-P energy: -38.601 tors. eta vs tors. theta energy: -84.977 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: 4, replica: 10 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -890.655791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.655791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.655791 (E_RNA) where: Base-Base interactions energy: -588.293 where: short stacking energy: -265.399 Base-Backbone interact. energy: -1.335 local terms energy: -301.027330 where: bonds (distance) C4'-P energy: -55.696 bonds (distance) P-C4' energy: -62.245 flat angles C4'-P-C4' energy: -64.140 flat angles P-C4'-P energy: -41.113 tors. eta vs tors. theta energy: -77.833 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: 5, replica: 2 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -806.423406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.423406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.423406 (E_RNA) where: Base-Base interactions energy: -545.560 where: short stacking energy: -238.691 Base-Backbone interact. energy: -1.419 local terms energy: -259.444656 where: bonds (distance) C4'-P energy: -53.075 bonds (distance) P-C4' energy: -58.034 flat angles C4'-P-C4' energy: -57.341 flat angles P-C4'-P energy: -32.831 tors. eta vs tors. theta energy: -58.164 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: 6, replica: 4 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -683.674916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.674916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.674916 (E_RNA) where: Base-Base interactions energy: -422.918 where: short stacking energy: -211.551 Base-Backbone interact. energy: 0.172 local terms energy: -260.928340 where: bonds (distance) C4'-P energy: -57.194 bonds (distance) P-C4' energy: -52.172 flat angles C4'-P-C4' energy: -58.463 flat angles P-C4'-P energy: -39.792 tors. eta vs tors. theta energy: -53.308 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: 7, replica: 3 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -621.983040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.983040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.983040 (E_RNA) where: Base-Base interactions energy: -367.430 where: short stacking energy: -183.625 Base-Backbone interact. energy: -2.373 local terms energy: -252.179674 where: bonds (distance) C4'-P energy: -70.841 bonds (distance) P-C4' energy: -53.498 flat angles C4'-P-C4' energy: -56.033 flat angles P-C4'-P energy: -30.597 tors. eta vs tors. theta energy: -41.210 Dist. restrs. and SS energy: 0.000 (S_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: 93 Temperature: 1.250000 Total energy: -575.830833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.830833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.830833 (E_RNA) where: Base-Base interactions energy: -369.977 where: short stacking energy: -143.477 Base-Backbone interact. energy: 1.134 local terms energy: -206.987989 where: bonds (distance) C4'-P energy: -49.875 bonds (distance) P-C4' energy: -63.391 flat angles C4'-P-C4' energy: -46.197 flat angles P-C4'-P energy: -33.789 tors. eta vs tors. theta energy: -13.736 Dist. restrs. and SS energy: 0.000 (S_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: 93 Temperature: 1.300000 Total energy: -388.383175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.383175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.383175 (E_RNA) where: Base-Base interactions energy: -204.455 where: short stacking energy: -123.092 Base-Backbone interact. energy: 0.975 local terms energy: -184.903632 where: bonds (distance) C4'-P energy: -47.656 bonds (distance) P-C4' energy: -53.073 flat angles C4'-P-C4' energy: -44.820 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -13.324 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: 5 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -279.518260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.518260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.518260 (E_RNA) where: Base-Base interactions energy: -126.840 where: short stacking energy: -87.313 Base-Backbone interact. energy: -0.493 local terms energy: -152.186035 where: bonds (distance) C4'-P energy: -41.282 bonds (distance) P-C4' energy: -52.494 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -31.493 tors. eta vs tors. theta energy: 6.782 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: 1, replica: 6 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -986.485687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.485687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.485687 (E_RNA) where: Base-Base interactions energy: -647.317 where: short stacking energy: -319.339 Base-Backbone interact. energy: 1.183 local terms energy: -340.352250 where: bonds (distance) C4'-P energy: -59.134 bonds (distance) P-C4' energy: -64.314 flat angles C4'-P-C4' energy: -68.953 flat angles P-C4'-P energy: -49.365 tors. eta vs tors. theta energy: -98.586 Dist. restrs. and SS energy: 0.000 (S_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: 94 Temperature: 0.950000 Total energy: -953.667614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.667614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.667614 (E_RNA) where: Base-Base interactions energy: -648.391 where: short stacking energy: -294.578 Base-Backbone interact. energy: -1.030 local terms energy: -304.246755 where: bonds (distance) C4'-P energy: -56.828 bonds (distance) P-C4' energy: -57.295 flat angles C4'-P-C4' energy: -65.428 flat angles P-C4'-P energy: -44.478 tors. eta vs tors. theta energy: -80.218 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: 3, replica: 10 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -916.051703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.051703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.051703 (E_RNA) where: Base-Base interactions energy: -600.787 where: short stacking energy: -267.302 Base-Backbone interact. energy: -0.950 local terms energy: -314.314930 where: bonds (distance) C4'-P energy: -63.065 bonds (distance) P-C4' energy: -68.956 flat angles C4'-P-C4' energy: -62.065 flat angles P-C4'-P energy: -43.861 tors. eta vs tors. theta energy: -76.368 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: 4, replica: 1 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -854.683317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.683317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.683317 (E_RNA) where: Base-Base interactions energy: -563.650 where: short stacking energy: -254.938 Base-Backbone interact. energy: -0.896 local terms energy: -290.137293 where: bonds (distance) C4'-P energy: -57.888 bonds (distance) P-C4' energy: -58.738 flat angles C4'-P-C4' energy: -60.355 flat angles P-C4'-P energy: -40.972 tors. eta vs tors. theta energy: -72.184 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: 5, replica: 2 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -836.986567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.986567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.986567 (E_RNA) where: Base-Base interactions energy: -552.666 where: short stacking energy: -252.580 Base-Backbone interact. energy: -1.697 local terms energy: -282.623738 where: bonds (distance) C4'-P energy: -57.523 bonds (distance) P-C4' energy: -55.015 flat angles C4'-P-C4' energy: -62.643 flat angles P-C4'-P energy: -42.080 tors. eta vs tors. theta energy: -65.363 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: 6, replica: 4 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -674.439800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.439800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.439800 (E_RNA) where: Base-Base interactions energy: -416.518 where: short stacking energy: -200.663 Base-Backbone interact. energy: -2.358 local terms energy: -255.562904 where: bonds (distance) C4'-P energy: -48.856 bonds (distance) P-C4' energy: -55.059 flat angles C4'-P-C4' energy: -62.996 flat angles P-C4'-P energy: -48.601 tors. eta vs tors. theta energy: -40.052 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: 3 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -653.224945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.224945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.224945 (E_RNA) where: Base-Base interactions energy: -402.185 where: short stacking energy: -193.978 Base-Backbone interact. energy: -1.886 local terms energy: -249.154486 where: bonds (distance) C4'-P energy: -52.212 bonds (distance) P-C4' energy: -52.083 flat angles C4'-P-C4' energy: -63.726 flat angles P-C4'-P energy: -34.052 tors. eta vs tors. theta energy: -47.082 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: 8, replica: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -600.411953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.411953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.411953 (E_RNA) where: Base-Base interactions energy: -387.851 where: short stacking energy: -186.569 Base-Backbone interact. energy: -1.434 local terms energy: -211.127073 where: bonds (distance) C4'-P energy: -48.746 bonds (distance) P-C4' energy: -46.274 flat angles C4'-P-C4' energy: -50.505 flat angles P-C4'-P energy: -34.518 tors. eta vs tors. theta energy: -31.084 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: 7 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -376.858999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.858999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.858999 (E_RNA) where: Base-Base interactions energy: -196.816 where: short stacking energy: -117.738 Base-Backbone interact. energy: -1.597 local terms energy: -178.446067 where: bonds (distance) C4'-P energy: -38.788 bonds (distance) P-C4' energy: -46.722 flat angles C4'-P-C4' energy: -49.528 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -18.015 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: 5 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -275.155551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.155551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.155551 (E_RNA) where: Base-Base interactions energy: -94.827 where: short stacking energy: -83.065 Base-Backbone interact. energy: 0.778 local terms energy: -181.106549 where: bonds (distance) C4'-P energy: -42.786 bonds (distance) P-C4' energy: -63.519 flat angles C4'-P-C4' energy: -55.883 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: 4.809 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: 1, replica: 6 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -954.344248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.344248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.344248 (E_RNA) where: Base-Base interactions energy: -612.818 where: short stacking energy: -296.120 Base-Backbone interact. energy: -1.027 local terms energy: -340.499207 where: bonds (distance) C4'-P energy: -60.821 bonds (distance) P-C4' energy: -63.827 flat angles C4'-P-C4' energy: -71.076 flat angles P-C4'-P energy: -48.942 tors. eta vs tors. theta energy: -95.832 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: 2, replica: 10 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -942.135889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.135889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.135889 (E_RNA) where: Base-Base interactions energy: -630.842 where: short stacking energy: -277.641 Base-Backbone interact. energy: -0.341 local terms energy: -310.953593 where: bonds (distance) C4'-P energy: -56.841 bonds (distance) P-C4' energy: -58.371 flat angles C4'-P-C4' energy: -71.430 flat angles P-C4'-P energy: -39.890 tors. eta vs tors. theta energy: -84.422 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: 3, replica: 9 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -938.434555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.434555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.434555 (E_RNA) where: Base-Base interactions energy: -619.096 where: short stacking energy: -273.695 Base-Backbone interact. energy: -1.334 local terms energy: -318.004723 where: bonds (distance) C4'-P energy: -59.525 bonds (distance) P-C4' energy: -62.656 flat angles C4'-P-C4' energy: -66.353 flat angles P-C4'-P energy: -44.174 tors. eta vs tors. theta energy: -85.298 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: 4, replica: 1 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -876.329427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.329427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.329427 (E_RNA) where: Base-Base interactions energy: -572.464 where: short stacking energy: -257.965 Base-Backbone interact. energy: -2.254 local terms energy: -301.612258 where: bonds (distance) C4'-P energy: -56.961 bonds (distance) P-C4' energy: -61.317 flat angles C4'-P-C4' energy: -66.033 flat angles P-C4'-P energy: -48.118 tors. eta vs tors. theta energy: -69.183 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: 5, replica: 2 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -795.391632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.391632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.391632 (E_RNA) where: Base-Base interactions energy: -516.697 where: short stacking energy: -235.148 Base-Backbone interact. energy: -0.762 local terms energy: -277.932544 where: bonds (distance) C4'-P energy: -58.846 bonds (distance) P-C4' energy: -53.683 flat angles C4'-P-C4' energy: -54.383 flat angles P-C4'-P energy: -43.656 tors. eta vs tors. theta energy: -67.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -655.870924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.870924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.870924 (E_RNA) where: Base-Base interactions energy: -401.863 where: short stacking energy: -195.209 Base-Backbone interact. energy: 0.412 local terms energy: -254.419404 where: bonds (distance) C4'-P energy: -52.070 bonds (distance) P-C4' energy: -60.801 flat angles C4'-P-C4' energy: -52.925 flat angles P-C4'-P energy: -42.834 tors. eta vs tors. theta energy: -45.788 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: 7, replica: 4 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -652.980708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.980708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.980708 (E_RNA) where: Base-Base interactions energy: -428.296 where: short stacking energy: -208.545 Base-Backbone interact. energy: 1.963 local terms energy: -226.647831 where: bonds (distance) C4'-P energy: -47.709 bonds (distance) P-C4' energy: -53.872 flat angles C4'-P-C4' energy: -44.163 flat angles P-C4'-P energy: -40.620 tors. eta vs tors. theta energy: -40.284 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: 8 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -582.992060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.992060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.992060 (E_RNA) where: Base-Base interactions energy: -372.632 where: short stacking energy: -163.723 Base-Backbone interact. energy: 3.699 local terms energy: -214.059057 where: bonds (distance) C4'-P energy: -49.127 bonds (distance) P-C4' energy: -60.107 flat angles C4'-P-C4' energy: -52.786 flat angles P-C4'-P energy: -28.324 tors. eta vs tors. theta energy: -23.714 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: 9, replica: 7 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -349.377402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.377402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.377402 (E_RNA) where: Base-Base interactions energy: -182.625 where: short stacking energy: -96.820 Base-Backbone interact. energy: -2.173 local terms energy: -164.579862 where: bonds (distance) C4'-P energy: -49.810 bonds (distance) P-C4' energy: -56.407 flat angles C4'-P-C4' energy: -38.095 flat angles P-C4'-P energy: -22.942 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: 5 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -262.622581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.622581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.622581 (E_RNA) where: Base-Base interactions energy: -97.087 where: short stacking energy: -92.899 Base-Backbone interact. energy: -1.803 local terms energy: -163.733032 where: bonds (distance) C4'-P energy: -41.446 bonds (distance) P-C4' energy: -39.881 flat angles C4'-P-C4' energy: -52.828 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -6.855 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: 1, replica: 6 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -972.877318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.877318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.877318 (E_RNA) where: Base-Base interactions energy: -637.793 where: short stacking energy: -310.857 Base-Backbone interact. energy: -1.872 local terms energy: -333.212073 where: bonds (distance) C4'-P energy: -64.727 bonds (distance) P-C4' energy: -59.951 flat angles C4'-P-C4' energy: -69.256 flat angles P-C4'-P energy: -44.622 tors. eta vs tors. theta energy: -94.657 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: 2, replica: 10 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -936.209133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.209133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.209133 (E_RNA) where: Base-Base interactions energy: -634.445 where: short stacking energy: -281.085 Base-Backbone interact. energy: -1.389 local terms energy: -300.375246 where: bonds (distance) C4'-P energy: -63.905 bonds (distance) P-C4' energy: -52.794 flat angles C4'-P-C4' energy: -67.192 flat angles P-C4'-P energy: -40.509 tors. eta vs tors. theta energy: -75.976 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: 3, replica: 9 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -934.628968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.628968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.628968 (E_RNA) where: Base-Base interactions energy: -634.006 where: short stacking energy: -284.439 Base-Backbone interact. energy: 1.131 local terms energy: -301.754073 where: bonds (distance) C4'-P energy: -60.517 bonds (distance) P-C4' energy: -58.118 flat angles C4'-P-C4' energy: -71.426 flat angles P-C4'-P energy: -37.701 tors. eta vs tors. theta energy: -73.991 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: 1 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -873.284630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.284630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.284630 (E_RNA) where: Base-Base interactions energy: -587.424 where: short stacking energy: -280.067 Base-Backbone interact. energy: -1.526 local terms energy: -284.334802 where: bonds (distance) C4'-P energy: -41.641 bonds (distance) P-C4' energy: -58.517 flat angles C4'-P-C4' energy: -68.929 flat angles P-C4'-P energy: -36.787 tors. eta vs tors. theta energy: -78.461 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: 5, replica: 2 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -815.958225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.958225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.958225 (E_RNA) where: Base-Base interactions energy: -541.441 where: short stacking energy: -226.619 Base-Backbone interact. energy: 0.423 local terms energy: -274.940577 where: bonds (distance) C4'-P energy: -50.264 bonds (distance) P-C4' energy: -60.737 flat angles C4'-P-C4' energy: -58.376 flat angles P-C4'-P energy: -44.226 tors. eta vs tors. theta energy: -61.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -654.704620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.704620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.704620 (E_RNA) where: Base-Base interactions energy: -415.398 where: short stacking energy: -189.460 Base-Backbone interact. energy: 0.316 local terms energy: -239.623328 where: bonds (distance) C4'-P energy: -47.412 bonds (distance) P-C4' energy: -62.691 flat angles C4'-P-C4' energy: -51.213 flat angles P-C4'-P energy: -38.481 tors. eta vs tors. theta energy: -39.827 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: 7, replica: 4 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -666.337272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.337272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.337272 (E_RNA) where: Base-Base interactions energy: -444.082 where: short stacking energy: -208.939 Base-Backbone interact. energy: -0.545 local terms energy: -221.710845 where: bonds (distance) C4'-P energy: -42.708 bonds (distance) P-C4' energy: -44.200 flat angles C4'-P-C4' energy: -57.851 flat angles P-C4'-P energy: -31.159 tors. eta vs tors. theta energy: -45.794 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: 8, replica: 8 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -579.664818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.664818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.664818 (E_RNA) where: Base-Base interactions energy: -354.521 where: short stacking energy: -150.792 Base-Backbone interact. energy: 0.717 local terms energy: -225.861460 where: bonds (distance) C4'-P energy: -55.985 bonds (distance) P-C4' energy: -61.416 flat angles C4'-P-C4' energy: -53.860 flat angles P-C4'-P energy: -33.161 tors. eta vs tors. theta energy: -21.439 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: 9, replica: 7 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -342.645347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.645347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.645347 (E_RNA) where: Base-Base interactions energy: -150.620 where: short stacking energy: -88.996 Base-Backbone interact. energy: -1.824 local terms energy: -190.200653 where: bonds (distance) C4'-P energy: -54.203 bonds (distance) P-C4' energy: -48.257 flat angles C4'-P-C4' energy: -51.210 flat angles P-C4'-P energy: -32.835 tors. eta vs tors. theta energy: -3.696 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: 10, replica: 5 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -234.316589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.316589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.316589 (E_RNA) where: Base-Base interactions energy: -76.080 where: short stacking energy: -70.558 Base-Backbone interact. energy: -0.840 local terms energy: -157.396443 where: bonds (distance) C4'-P energy: -45.427 bonds (distance) P-C4' energy: -53.944 flat angles C4'-P-C4' energy: -47.217 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: 4.989 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: 1, replica: 6 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -976.134962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.134962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.134962 (E_RNA) where: Base-Base interactions energy: -642.114 where: short stacking energy: -325.195 Base-Backbone interact. energy: -0.769 local terms energy: -333.252622 where: bonds (distance) C4'-P energy: -57.783 bonds (distance) P-C4' energy: -59.214 flat angles C4'-P-C4' energy: -73.218 flat angles P-C4'-P energy: -45.168 tors. eta vs tors. theta energy: -97.870 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: 2, replica: 10 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -967.797213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.797213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.797213 (E_RNA) where: Base-Base interactions energy: -660.445 where: short stacking energy: -287.527 Base-Backbone interact. energy: -1.709 local terms energy: -305.642586 where: bonds (distance) C4'-P energy: -57.807 bonds (distance) P-C4' energy: -54.070 flat angles C4'-P-C4' energy: -58.829 flat angles P-C4'-P energy: -53.664 tors. eta vs tors. theta energy: -81.273 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: 3, replica: 9 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -948.940192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.940192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.940192 (E_RNA) where: Base-Base interactions energy: -648.000 where: short stacking energy: -287.919 Base-Backbone interact. energy: -0.713 local terms energy: -300.228120 where: bonds (distance) C4'-P energy: -57.785 bonds (distance) P-C4' energy: -53.516 flat angles C4'-P-C4' energy: -68.251 flat angles P-C4'-P energy: -41.747 tors. eta vs tors. theta energy: -78.930 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: 4, replica: 1 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -874.775573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.775573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.775573 (E_RNA) where: Base-Base interactions energy: -581.362 where: short stacking energy: -273.005 Base-Backbone interact. energy: -0.897 local terms energy: -292.515996 where: bonds (distance) C4'-P energy: -53.335 bonds (distance) P-C4' energy: -52.221 flat angles C4'-P-C4' energy: -63.740 flat angles P-C4'-P energy: -51.095 tors. eta vs tors. theta energy: -72.125 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: 5, replica: 2 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -822.022802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.022802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.022802 (E_RNA) where: Base-Base interactions energy: -540.288 where: short stacking energy: -239.779 Base-Backbone interact. energy: -3.640 local terms energy: -278.094805 where: bonds (distance) C4'-P energy: -60.061 bonds (distance) P-C4' energy: -63.576 flat angles C4'-P-C4' energy: -57.447 flat angles P-C4'-P energy: -33.106 tors. eta vs tors. theta energy: -63.905 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: 6, replica: 3 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -679.825738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.825738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.825738 (E_RNA) where: Base-Base interactions energy: -446.589 where: short stacking energy: -196.285 Base-Backbone interact. energy: 1.723 local terms energy: -234.959716 where: bonds (distance) C4'-P energy: -47.943 bonds (distance) P-C4' energy: -57.994 flat angles C4'-P-C4' energy: -51.216 flat angles P-C4'-P energy: -35.123 tors. eta vs tors. theta energy: -42.684 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: 7, replica: 4 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -695.158789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.158789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.158789 (E_RNA) where: Base-Base interactions energy: -437.719 where: short stacking energy: -213.819 Base-Backbone interact. energy: 2.416 local terms energy: -259.855902 where: bonds (distance) C4'-P energy: -55.760 bonds (distance) P-C4' energy: -58.652 flat angles C4'-P-C4' energy: -53.704 flat angles P-C4'-P energy: -37.354 tors. eta vs tors. theta energy: -54.385 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: 8, replica: 8 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -578.193588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.193588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.193588 (E_RNA) where: Base-Base interactions energy: -363.838 where: short stacking energy: -158.541 Base-Backbone interact. energy: -0.654 local terms energy: -213.700818 where: bonds (distance) C4'-P energy: -49.808 bonds (distance) P-C4' energy: -55.470 flat angles C4'-P-C4' energy: -48.425 flat angles P-C4'-P energy: -29.920 tors. eta vs tors. theta energy: -30.078 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: 9, replica: 7 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -365.563219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.563219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.563219 (E_RNA) where: Base-Base interactions energy: -178.332 where: short stacking energy: -102.882 Base-Backbone interact. energy: 0.920 local terms energy: -188.150950 where: bonds (distance) C4'-P energy: -59.966 bonds (distance) P-C4' energy: -46.390 flat angles C4'-P-C4' energy: -49.700 flat angles P-C4'-P energy: -30.491 tors. eta vs tors. theta energy: -1.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -255.531281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.531281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.531281 (E_RNA) where: Base-Base interactions energy: -105.851 where: short stacking energy: -83.772 Base-Backbone interact. energy: 3.214 local terms energy: -152.893804 where: bonds (distance) C4'-P energy: -46.715 bonds (distance) P-C4' energy: -45.677 flat angles C4'-P-C4' energy: -41.133 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -4.652 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: 1, replica: 10 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1000.564597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.564597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.564597 (E_RNA) where: Base-Base interactions energy: -677.887 where: short stacking energy: -296.246 Base-Backbone interact. energy: -0.376 local terms energy: -322.301385 where: bonds (distance) C4'-P energy: -62.802 bonds (distance) P-C4' energy: -59.195 flat angles C4'-P-C4' energy: -71.381 flat angles P-C4'-P energy: -44.374 tors. eta vs tors. theta energy: -84.550 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: 2, replica: 6 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -914.316980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.316980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.316980 (E_RNA) where: Base-Base interactions energy: -617.236 where: short stacking energy: -285.984 Base-Backbone interact. energy: -1.239 local terms energy: -295.842327 where: bonds (distance) C4'-P energy: -62.794 bonds (distance) P-C4' energy: -49.033 flat angles C4'-P-C4' energy: -71.196 flat angles P-C4'-P energy: -30.272 tors. eta vs tors. theta energy: -82.547 Dist. restrs. and SS energy: 0.000 (S_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: 98 Temperature: 1.000000 Total energy: -932.358483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.358483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.358483 (E_RNA) where: Base-Base interactions energy: -619.087 where: short stacking energy: -266.026 Base-Backbone interact. energy: -2.307 local terms energy: -310.965130 where: bonds (distance) C4'-P energy: -58.876 bonds (distance) P-C4' energy: -63.182 flat angles C4'-P-C4' energy: -61.920 flat angles P-C4'-P energy: -45.013 tors. eta vs tors. theta energy: -81.975 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: 4, replica: 1 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -885.945726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.945726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.945726 (E_RNA) where: Base-Base interactions energy: -585.910 where: short stacking energy: -268.744 Base-Backbone interact. energy: -0.284 local terms energy: -299.751418 where: bonds (distance) C4'-P energy: -63.478 bonds (distance) P-C4' energy: -57.636 flat angles C4'-P-C4' energy: -59.296 flat angles P-C4'-P energy: -50.504 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: 2 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -802.764454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.764454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.764454 (E_RNA) where: Base-Base interactions energy: -537.745 where: short stacking energy: -244.758 Base-Backbone interact. energy: -1.456 local terms energy: -263.562977 where: bonds (distance) C4'-P energy: -46.670 bonds (distance) P-C4' energy: -61.507 flat angles C4'-P-C4' energy: -58.113 flat angles P-C4'-P energy: -35.532 tors. eta vs tors. theta energy: -61.741 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: 6, replica: 3 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -722.050076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.050076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.050076 (E_RNA) where: Base-Base interactions energy: -453.623 where: short stacking energy: -192.827 Base-Backbone interact. energy: -1.958 local terms energy: -266.469023 where: bonds (distance) C4'-P energy: -55.832 bonds (distance) P-C4' energy: -62.930 flat angles C4'-P-C4' energy: -66.357 flat angles P-C4'-P energy: -35.522 tors. eta vs tors. theta energy: -45.828 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: 7, replica: 4 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -680.048267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.048267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.048267 (E_RNA) where: Base-Base interactions energy: -442.128 where: short stacking energy: -207.719 Base-Backbone interact. energy: -0.628 local terms energy: -237.292315 where: bonds (distance) C4'-P energy: -33.004 bonds (distance) P-C4' energy: -66.487 flat angles C4'-P-C4' energy: -51.342 flat angles P-C4'-P energy: -32.538 tors. eta vs tors. theta energy: -53.921 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: 8, replica: 8 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -556.488938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.488938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.488938 (E_RNA) where: Base-Base interactions energy: -347.581 where: short stacking energy: -152.811 Base-Backbone interact. energy: 1.947 local terms energy: -210.855186 where: bonds (distance) C4'-P energy: -53.814 bonds (distance) P-C4' energy: -50.918 flat angles C4'-P-C4' energy: -42.372 flat angles P-C4'-P energy: -34.923 tors. eta vs tors. theta energy: -28.828 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: 9, replica: 7 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -354.203141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.203141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.203141 (E_RNA) where: Base-Base interactions energy: -172.823 where: short stacking energy: -107.411 Base-Backbone interact. energy: -0.648 local terms energy: -180.732356 where: bonds (distance) C4'-P energy: -53.582 bonds (distance) P-C4' energy: -58.059 flat angles C4'-P-C4' energy: -50.655 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: 6.466 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: 10, replica: 5 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -265.653961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.653961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.653961 (E_RNA) where: Base-Base interactions energy: -88.030 where: short stacking energy: -72.996 Base-Backbone interact. energy: 0.166 local terms energy: -177.790266 where: bonds (distance) C4'-P energy: -53.426 bonds (distance) P-C4' energy: -61.087 flat angles C4'-P-C4' energy: -49.461 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: 11.698 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: 1, replica: 10 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -993.048583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.048583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.048583 (E_RNA) where: Base-Base interactions energy: -672.678 where: short stacking energy: -288.237 Base-Backbone interact. energy: -1.628 local terms energy: -318.743323 where: bonds (distance) C4'-P energy: -57.884 bonds (distance) P-C4' energy: -63.579 flat angles C4'-P-C4' energy: -64.479 flat angles P-C4'-P energy: -48.551 tors. eta vs tors. theta energy: -84.251 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: 6 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -938.253251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.253251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.253251 (E_RNA) where: Base-Base interactions energy: -607.340 where: short stacking energy: -278.448 Base-Backbone interact. energy: -0.265 local terms energy: -330.648158 where: bonds (distance) C4'-P energy: -61.363 bonds (distance) P-C4' energy: -62.575 flat angles C4'-P-C4' energy: -70.437 flat angles P-C4'-P energy: -47.776 tors. eta vs tors. theta energy: -88.496 Dist. restrs. and SS energy: 0.000 (S_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: 99 Temperature: 1.000000 Total energy: -944.749649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.749649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.749649 (E_RNA) where: Base-Base interactions energy: -635.790 where: short stacking energy: -291.646 Base-Backbone interact. energy: -1.790 local terms energy: -307.169281 where: bonds (distance) C4'-P energy: -48.077 bonds (distance) P-C4' energy: -63.359 flat angles C4'-P-C4' energy: -61.815 flat angles P-C4'-P energy: -44.669 tors. eta vs tors. theta energy: -89.249 Dist. restrs. and SS energy: 0.000 (S_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: -886.761533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.761533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.761533 (E_RNA) where: Base-Base interactions energy: -612.704 where: short stacking energy: -276.398 Base-Backbone interact. energy: 1.805 local terms energy: -275.862830 where: bonds (distance) C4'-P energy: -47.949 bonds (distance) P-C4' energy: -51.056 flat angles C4'-P-C4' energy: -61.379 flat angles P-C4'-P energy: -38.346 tors. eta vs tors. theta energy: -77.133 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: 5, replica: 2 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -811.814726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.814726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.814726 (E_RNA) where: Base-Base interactions energy: -544.995 where: short stacking energy: -256.361 Base-Backbone interact. energy: -1.839 local terms energy: -264.980359 where: bonds (distance) C4'-P energy: -57.674 bonds (distance) P-C4' energy: -45.400 flat angles C4'-P-C4' energy: -62.983 flat angles P-C4'-P energy: -29.530 tors. eta vs tors. theta energy: -69.394 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: 6, replica: 3 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -716.042115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.042115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.042115 (E_RNA) where: Base-Base interactions energy: -470.245 where: short stacking energy: -209.290 Base-Backbone interact. energy: -0.110 local terms energy: -245.687186 where: bonds (distance) C4'-P energy: -55.189 bonds (distance) P-C4' energy: -57.155 flat angles C4'-P-C4' energy: -53.442 flat angles P-C4'-P energy: -32.757 tors. eta vs tors. theta energy: -47.144 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: 7, replica: 4 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -684.242938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.242938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.242938 (E_RNA) where: Base-Base interactions energy: -436.986 where: short stacking energy: -177.281 Base-Backbone interact. energy: -1.752 local terms energy: -245.505324 where: bonds (distance) C4'-P energy: -59.054 bonds (distance) P-C4' energy: -61.187 flat angles C4'-P-C4' energy: -54.351 flat angles P-C4'-P energy: -32.182 tors. eta vs tors. theta energy: -38.731 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: 8, replica: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -625.803298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.803298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.803298 (E_RNA) where: Base-Base interactions energy: -408.667 where: short stacking energy: -176.314 Base-Backbone interact. energy: -1.184 local terms energy: -215.952390 where: bonds (distance) C4'-P energy: -52.694 bonds (distance) P-C4' energy: -61.068 flat angles C4'-P-C4' energy: -50.105 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -26.307 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: 9, replica: 7 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -363.243203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.243203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.243203 (E_RNA) where: Base-Base interactions energy: -179.790 where: short stacking energy: -108.619 Base-Backbone interact. energy: 0.100 local terms energy: -183.553374 where: bonds (distance) C4'-P energy: -54.347 bonds (distance) P-C4' energy: -55.902 flat angles C4'-P-C4' energy: -40.477 flat angles P-C4'-P energy: -29.822 tors. eta vs tors. theta energy: -3.005 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: 10, replica: 5 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -258.330134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.330134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.330134 (E_RNA) where: Base-Base interactions energy: -87.559 where: short stacking energy: -86.227 Base-Backbone interact. energy: 0.611 local terms energy: -171.382748 where: bonds (distance) C4'-P energy: -47.433 bonds (distance) P-C4' energy: -53.569 flat angles C4'-P-C4' energy: -38.258 flat angles P-C4'-P energy: -32.160 tors. eta vs tors. theta energy: 0.038 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: 1, replica: 10 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -995.579615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.579615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.579615 (E_RNA) where: Base-Base interactions energy: -668.414 where: short stacking energy: -296.897 Base-Backbone interact. energy: 0.105 local terms energy: -327.270611 where: bonds (distance) C4'-P energy: -60.736 bonds (distance) P-C4' energy: -62.006 flat angles C4'-P-C4' energy: -67.944 flat angles P-C4'-P energy: -52.014 tors. eta vs tors. theta energy: -84.571 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: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -949.751092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.751092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.751092 (E_RNA) where: Base-Base interactions energy: -632.453 where: short stacking energy: -296.872 Base-Backbone interact. energy: -1.354 local terms energy: -315.944259 where: bonds (distance) C4'-P energy: -52.329 bonds (distance) P-C4' energy: -60.732 flat angles C4'-P-C4' energy: -63.027 flat angles P-C4'-P energy: -51.233 tors. eta vs tors. theta energy: -88.624 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: 3, replica: 1 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -903.780622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.780622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.780622 (E_RNA) where: Base-Base interactions energy: -614.176 where: short stacking energy: -285.435 Base-Backbone interact. energy: -1.197 local terms energy: -288.406982 where: bonds (distance) C4'-P energy: -60.689 bonds (distance) P-C4' energy: -50.203 flat angles C4'-P-C4' energy: -60.871 flat angles P-C4'-P energy: -43.048 tors. eta vs tors. theta energy: -73.597 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: 4, replica: 9 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -907.356716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.356716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.356716 (E_RNA) where: Base-Base interactions energy: -617.168 where: short stacking energy: -273.182 Base-Backbone interact. energy: 2.212 local terms energy: -292.400827 where: bonds (distance) C4'-P energy: -54.559 bonds (distance) P-C4' energy: -56.014 flat angles C4'-P-C4' energy: -67.376 flat angles P-C4'-P energy: -31.083 tors. eta vs tors. theta energy: -83.368 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: 5, replica: 2 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -840.736328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.736328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.736328 (E_RNA) where: Base-Base interactions energy: -549.721 where: short stacking energy: -264.389 Base-Backbone interact. energy: -0.299 local terms energy: -290.715705 where: bonds (distance) C4'-P energy: -59.927 bonds (distance) P-C4' energy: -55.800 flat angles C4'-P-C4' energy: -62.286 flat angles P-C4'-P energy: -34.440 tors. eta vs tors. theta energy: -78.262 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: 6, replica: 3 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -732.453427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.453427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.453427 (E_RNA) where: Base-Base interactions energy: -476.920 where: short stacking energy: -235.649 Base-Backbone interact. energy: 1.392 local terms energy: -256.925213 where: bonds (distance) C4'-P energy: -57.714 bonds (distance) P-C4' energy: -51.531 flat angles C4'-P-C4' energy: -59.828 flat angles P-C4'-P energy: -35.298 tors. eta vs tors. theta energy: -52.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -649.953299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.953299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.953299 (E_RNA) where: Base-Base interactions energy: -406.973 where: short stacking energy: -194.540 Base-Backbone interact. energy: -0.731 local terms energy: -242.249421 where: bonds (distance) C4'-P energy: -55.019 bonds (distance) P-C4' energy: -53.414 flat angles C4'-P-C4' energy: -51.866 flat angles P-C4'-P energy: -37.373 tors. eta vs tors. theta energy: -44.577 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: 8, replica: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -591.351614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.351614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.351614 (E_RNA) where: Base-Base interactions energy: -360.976 where: short stacking energy: -154.580 Base-Backbone interact. energy: -2.085 local terms energy: -228.290033 where: bonds (distance) C4'-P energy: -57.859 bonds (distance) P-C4' energy: -57.055 flat angles C4'-P-C4' energy: -50.673 flat angles P-C4'-P energy: -36.379 tors. eta vs tors. theta energy: -26.324 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: 9, replica: 7 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -361.499844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.499844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.499844 (E_RNA) where: Base-Base interactions energy: -161.775 where: short stacking energy: -100.733 Base-Backbone interact. energy: 0.533 local terms energy: -200.257153 where: bonds (distance) C4'-P energy: -61.688 bonds (distance) P-C4' energy: -54.165 flat angles C4'-P-C4' energy: -51.505 flat angles P-C4'-P energy: -32.127 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: 5 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -245.811146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.811146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.811146 (E_RNA) where: Base-Base interactions energy: -88.827 where: short stacking energy: -70.458 Base-Backbone interact. energy: 0.695 local terms energy: -157.679077 where: bonds (distance) C4'-P energy: -56.190 bonds (distance) P-C4' energy: -50.037 flat angles C4'-P-C4' energy: -38.660 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: 12.964 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: 10 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -987.300028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.300028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.300028 (E_RNA) where: Base-Base interactions energy: -664.238 where: short stacking energy: -292.584 Base-Backbone interact. energy: -1.666 local terms energy: -321.396750 where: bonds (distance) C4'-P energy: -56.942 bonds (distance) P-C4' energy: -62.515 flat angles C4'-P-C4' energy: -68.799 flat angles P-C4'-P energy: -49.222 tors. eta vs tors. theta energy: -83.919 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: 2, replica: 6 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -947.142054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.142054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.142054 (E_RNA) where: Base-Base interactions energy: -622.922 where: short stacking energy: -299.766 Base-Backbone interact. energy: -0.528 local terms energy: -323.692806 where: bonds (distance) C4'-P energy: -53.935 bonds (distance) P-C4' energy: -59.392 flat angles C4'-P-C4' energy: -71.435 flat angles P-C4'-P energy: -43.179 tors. eta vs tors. theta energy: -95.751 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: 1 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -909.578808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.578808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.578808 (E_RNA) where: Base-Base interactions energy: -605.260 where: short stacking energy: -285.614 Base-Backbone interact. energy: -0.405 local terms energy: -303.914064 where: bonds (distance) C4'-P energy: -47.202 bonds (distance) P-C4' energy: -64.623 flat angles C4'-P-C4' energy: -67.397 flat angles P-C4'-P energy: -40.931 tors. eta vs tors. theta energy: -83.761 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: 4, replica: 9 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -899.027984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.027984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.027984 (E_RNA) where: Base-Base interactions energy: -617.299 where: short stacking energy: -273.945 Base-Backbone interact. energy: 0.928 local terms energy: -282.657288 where: bonds (distance) C4'-P energy: -53.822 bonds (distance) P-C4' energy: -52.142 flat angles C4'-P-C4' energy: -72.050 flat angles P-C4'-P energy: -32.133 tors. eta vs tors. theta energy: -72.511 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: 5, replica: 2 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -821.387571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.387571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.387571 (E_RNA) where: Base-Base interactions energy: -545.216 where: short stacking energy: -247.046 Base-Backbone interact. energy: 0.989 local terms energy: -277.160662 where: bonds (distance) C4'-P energy: -50.324 bonds (distance) P-C4' energy: -58.186 flat angles C4'-P-C4' energy: -57.162 flat angles P-C4'-P energy: -43.378 tors. eta vs tors. theta energy: -68.110 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: 6, replica: 3 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -752.634930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.634930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.634930 (E_RNA) where: Base-Base interactions energy: -522.670 where: short stacking energy: -227.516 Base-Backbone interact. energy: 0.226 local terms energy: -230.191709 where: bonds (distance) C4'-P energy: -49.167 bonds (distance) P-C4' energy: -43.836 flat angles C4'-P-C4' energy: -51.312 flat angles P-C4'-P energy: -39.902 tors. eta vs tors. theta energy: -45.974 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: 7, replica: 4 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -636.720624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.720624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.720624 (E_RNA) where: Base-Base interactions energy: -417.269 where: short stacking energy: -190.610 Base-Backbone interact. energy: -0.424 local terms energy: -219.027868 where: bonds (distance) C4'-P energy: -44.606 bonds (distance) P-C4' energy: -55.349 flat angles C4'-P-C4' energy: -42.294 flat angles P-C4'-P energy: -33.490 tors. eta vs tors. theta energy: -43.288 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: 8 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -602.844751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.844751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.844751 (E_RNA) where: Base-Base interactions energy: -374.057 where: short stacking energy: -182.147 Base-Backbone interact. energy: -0.267 local terms energy: -228.520416 where: bonds (distance) C4'-P energy: -45.399 bonds (distance) P-C4' energy: -51.274 flat angles C4'-P-C4' energy: -56.231 flat angles P-C4'-P energy: -39.790 tors. eta vs tors. theta energy: -35.826 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: 9, replica: 7 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -331.361501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.361501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.361501 (E_RNA) where: Base-Base interactions energy: -160.731 where: short stacking energy: -105.429 Base-Backbone interact. energy: -0.983 local terms energy: -169.648022 where: bonds (distance) C4'-P energy: -46.332 bonds (distance) P-C4' energy: -51.919 flat angles C4'-P-C4' energy: -35.381 flat angles P-C4'-P energy: -29.070 tors. eta vs tors. theta energy: -6.946 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: 10, replica: 5 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -248.855962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.855962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.855962 (E_RNA) where: Base-Base interactions energy: -88.732 where: short stacking energy: -77.945 Base-Backbone interact. energy: -1.405 local terms energy: -158.719124 where: bonds (distance) C4'-P energy: -51.418 bonds (distance) P-C4' energy: -50.355 flat angles C4'-P-C4' energy: -38.018 flat angles P-C4'-P energy: -28.401 tors. eta vs tors. theta energy: 9.472 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: 10 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -975.791810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.791810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.791810 (E_RNA) where: Base-Base interactions energy: -660.214 where: short stacking energy: -294.912 Base-Backbone interact. energy: -1.867 local terms energy: -313.711208 where: bonds (distance) C4'-P energy: -58.082 bonds (distance) P-C4' energy: -64.233 flat angles C4'-P-C4' energy: -71.859 flat angles P-C4'-P energy: -38.840 tors. eta vs tors. theta energy: -80.698 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: 2, replica: 6 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -930.806398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.806398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.806398 (E_RNA) where: Base-Base interactions energy: -616.569 where: short stacking energy: -295.489 Base-Backbone interact. energy: 0.706 local terms energy: -314.942988 where: bonds (distance) C4'-P energy: -58.076 bonds (distance) P-C4' energy: -65.515 flat angles C4'-P-C4' energy: -68.726 flat angles P-C4'-P energy: -44.747 tors. eta vs tors. theta energy: -77.878 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: 3, replica: 9 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -924.011376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.011376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.011376 (E_RNA) where: Base-Base interactions energy: -646.410 where: short stacking energy: -283.324 Base-Backbone interact. energy: 0.259 local terms energy: -277.861087 where: bonds (distance) C4'-P energy: -61.185 bonds (distance) P-C4' energy: -47.734 flat angles C4'-P-C4' energy: -60.826 flat angles P-C4'-P energy: -41.625 tors. eta vs tors. theta energy: -66.490 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: 1 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -919.327135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.327135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.327135 (E_RNA) where: Base-Base interactions energy: -634.275 where: short stacking energy: -298.276 Base-Backbone interact. energy: -2.274 local terms energy: -282.778485 where: bonds (distance) C4'-P energy: -46.125 bonds (distance) P-C4' energy: -51.600 flat angles C4'-P-C4' energy: -63.118 flat angles P-C4'-P energy: -42.671 tors. eta vs tors. theta energy: -79.266 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: 2 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -837.960540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.960540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.960540 (E_RNA) where: Base-Base interactions energy: -563.808 where: short stacking energy: -252.425 Base-Backbone interact. energy: -0.313 local terms energy: -273.839453 where: bonds (distance) C4'-P energy: -64.076 bonds (distance) P-C4' energy: -50.136 flat angles C4'-P-C4' energy: -60.548 flat angles P-C4'-P energy: -31.959 tors. eta vs tors. theta energy: -67.120 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: 6, replica: 3 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -702.146308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.146308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.146308 (E_RNA) where: Base-Base interactions energy: -459.555 where: short stacking energy: -210.732 Base-Backbone interact. energy: -1.357 local terms energy: -241.233485 where: bonds (distance) C4'-P energy: -48.893 bonds (distance) P-C4' energy: -49.826 flat angles C4'-P-C4' energy: -62.444 flat angles P-C4'-P energy: -41.755 tors. eta vs tors. theta energy: -38.316 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: 7, replica: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -624.469889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.469889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.469889 (E_RNA) where: Base-Base interactions energy: -384.517 where: short stacking energy: -176.794 Base-Backbone interact. energy: -0.942 local terms energy: -239.010855 where: bonds (distance) C4'-P energy: -51.483 bonds (distance) P-C4' energy: -47.884 flat angles C4'-P-C4' energy: -56.682 flat angles P-C4'-P energy: -35.173 tors. eta vs tors. theta energy: -47.788 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: 4 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -617.332187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.332187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.332187 (E_RNA) where: Base-Base interactions energy: -373.520 where: short stacking energy: -172.048 Base-Backbone interact. energy: -1.010 local terms energy: -242.802208 where: bonds (distance) C4'-P energy: -45.725 bonds (distance) P-C4' energy: -57.226 flat angles C4'-P-C4' energy: -57.078 flat angles P-C4'-P energy: -38.009 tors. eta vs tors. theta energy: -44.765 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: 9, replica: 7 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -351.340105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.340105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.340105 (E_RNA) where: Base-Base interactions energy: -183.764 where: short stacking energy: -93.179 Base-Backbone interact. energy: 0.073 local terms energy: -167.648945 where: bonds (distance) C4'-P energy: -48.696 bonds (distance) P-C4' energy: -49.411 flat angles C4'-P-C4' energy: -40.849 flat angles P-C4'-P energy: -28.160 tors. eta vs tors. theta energy: -0.533 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: 10, replica: 5 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -272.468695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.468695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.468695 (E_RNA) where: Base-Base interactions energy: -88.575 where: short stacking energy: -75.737 Base-Backbone interact. energy: -2.226 local terms energy: -181.667891 where: bonds (distance) C4'-P energy: -51.176 bonds (distance) P-C4' energy: -62.782 flat angles C4'-P-C4' energy: -51.225 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: 3.328 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: 1, replica: 10 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -973.070845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.070845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.070845 (E_RNA) where: Base-Base interactions energy: -649.639 where: short stacking energy: -289.350 Base-Backbone interact. energy: -1.685 local terms energy: -321.747031 where: bonds (distance) C4'-P energy: -56.166 bonds (distance) P-C4' energy: -68.140 flat angles C4'-P-C4' energy: -72.039 flat angles P-C4'-P energy: -45.459 tors. eta vs tors. theta energy: -79.943 Dist. restrs. and SS energy: 0.000 (S_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: 103 Temperature: 0.950000 Total energy: -950.663304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.663304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.663304 (E_RNA) where: Base-Base interactions energy: -633.836 where: short stacking energy: -278.348 Base-Backbone interact. energy: -2.189 local terms energy: -314.637978 where: bonds (distance) C4'-P energy: -60.406 bonds (distance) P-C4' energy: -57.286 flat angles C4'-P-C4' energy: -69.294 flat angles P-C4'-P energy: -46.440 tors. eta vs tors. theta energy: -81.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -892.754475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.754475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.754475 (E_RNA) where: Base-Base interactions energy: -602.999 where: short stacking energy: -282.940 Base-Backbone interact. energy: -0.528 local terms energy: -289.227410 where: bonds (distance) C4'-P energy: -52.970 bonds (distance) P-C4' energy: -53.992 flat angles C4'-P-C4' energy: -60.608 flat angles P-C4'-P energy: -39.327 tors. eta vs tors. theta energy: -82.331 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: 1 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -912.913695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.913695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.913695 (E_RNA) where: Base-Base interactions energy: -611.230 where: short stacking energy: -280.932 Base-Backbone interact. energy: -1.384 local terms energy: -300.300210 where: bonds (distance) C4'-P energy: -47.466 bonds (distance) P-C4' energy: -57.183 flat angles C4'-P-C4' energy: -71.971 flat angles P-C4'-P energy: -43.818 tors. eta vs tors. theta energy: -79.861 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: 5, replica: 2 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -855.588582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.588582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.588582 (E_RNA) where: Base-Base interactions energy: -556.308 where: short stacking energy: -259.441 Base-Backbone interact. energy: -0.187 local terms energy: -299.093054 where: bonds (distance) C4'-P energy: -56.488 bonds (distance) P-C4' energy: -57.029 flat angles C4'-P-C4' energy: -71.549 flat angles P-C4'-P energy: -39.052 tors. eta vs tors. theta energy: -74.976 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: 6, replica: 3 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -708.733029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.733029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.733029 (E_RNA) where: Base-Base interactions energy: -463.259 where: short stacking energy: -196.449 Base-Backbone interact. energy: -0.859 local terms energy: -244.615142 where: bonds (distance) C4'-P energy: -52.670 bonds (distance) P-C4' energy: -53.508 flat angles C4'-P-C4' energy: -58.884 flat angles P-C4'-P energy: -41.722 tors. eta vs tors. theta energy: -37.832 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: 7, replica: 8 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -627.445910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.445910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.445910 (E_RNA) where: Base-Base interactions energy: -388.917 where: short stacking energy: -183.065 Base-Backbone interact. energy: -1.135 local terms energy: -237.393665 where: bonds (distance) C4'-P energy: -56.856 bonds (distance) P-C4' energy: -55.932 flat angles C4'-P-C4' energy: -52.484 flat angles P-C4'-P energy: -33.348 tors. eta vs tors. theta energy: -38.774 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: 4 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -533.487289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.487289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.487289 (E_RNA) where: Base-Base interactions energy: -325.690 where: short stacking energy: -163.987 Base-Backbone interact. energy: 3.519 local terms energy: -211.316192 where: bonds (distance) C4'-P energy: -48.195 bonds (distance) P-C4' energy: -53.039 flat angles C4'-P-C4' energy: -42.930 flat angles P-C4'-P energy: -35.744 tors. eta vs tors. theta energy: -31.408 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: 9, replica: 7 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -364.799974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.799974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.799974 (E_RNA) where: Base-Base interactions energy: -184.148 where: short stacking energy: -101.532 Base-Backbone interact. energy: -1.098 local terms energy: -179.553907 where: bonds (distance) C4'-P energy: -49.268 bonds (distance) P-C4' energy: -55.778 flat angles C4'-P-C4' energy: -45.575 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -2.886 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: 10, replica: 5 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -291.699485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.699485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.699485 (E_RNA) where: Base-Base interactions energy: -127.017 where: short stacking energy: -82.193 Base-Backbone interact. energy: -1.629 local terms energy: -163.053714 where: bonds (distance) C4'-P energy: -49.411 bonds (distance) P-C4' energy: -41.338 flat angles C4'-P-C4' energy: -45.632 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -1.515 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: 1, replica: 10 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -991.892401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.892401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.892401 (E_RNA) where: Base-Base interactions energy: -662.425 where: short stacking energy: -310.439 Base-Backbone interact. energy: -0.860 local terms energy: -328.607652 where: bonds (distance) C4'-P energy: -59.322 bonds (distance) P-C4' energy: -65.622 flat angles C4'-P-C4' energy: -65.630 flat angles P-C4'-P energy: -44.808 tors. eta vs tors. theta energy: -93.226 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: 2, replica: 9 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -961.687530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.687530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.687530 (E_RNA) where: Base-Base interactions energy: -650.884 where: short stacking energy: -278.702 Base-Backbone interact. energy: -1.406 local terms energy: -309.398373 where: bonds (distance) C4'-P energy: -66.239 bonds (distance) P-C4' energy: -60.656 flat angles C4'-P-C4' energy: -63.196 flat angles P-C4'-P energy: -42.889 tors. eta vs tors. theta energy: -76.418 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: 3, replica: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -897.760972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.760972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.760972 (E_RNA) where: Base-Base interactions energy: -631.011 where: short stacking energy: -274.818 Base-Backbone interact. energy: -1.408 local terms energy: -265.342229 where: bonds (distance) C4'-P energy: -43.313 bonds (distance) P-C4' energy: -51.783 flat angles C4'-P-C4' energy: -62.665 flat angles P-C4'-P energy: -30.041 tors. eta vs tors. theta energy: -77.539 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: 4, replica: 6 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -861.321199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.321199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.321199 (E_RNA) where: Base-Base interactions energy: -572.441 where: short stacking energy: -271.187 Base-Backbone interact. energy: 0.769 local terms energy: -289.649663 where: bonds (distance) C4'-P energy: -52.517 bonds (distance) P-C4' energy: -64.717 flat angles C4'-P-C4' energy: -64.013 flat angles P-C4'-P energy: -42.989 tors. eta vs tors. theta energy: -65.413 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: 5, replica: 2 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -816.056777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.056777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.056777 (E_RNA) where: Base-Base interactions energy: -533.152 where: short stacking energy: -250.611 Base-Backbone interact. energy: 1.666 local terms energy: -284.571372 where: bonds (distance) C4'-P energy: -50.423 bonds (distance) P-C4' energy: -60.473 flat angles C4'-P-C4' energy: -64.150 flat angles P-C4'-P energy: -41.114 tors. eta vs tors. theta energy: -68.413 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: 3 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -749.780962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.780962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.780962 (E_RNA) where: Base-Base interactions energy: -480.531 where: short stacking energy: -207.630 Base-Backbone interact. energy: -1.081 local terms energy: -268.168827 where: bonds (distance) C4'-P energy: -64.002 bonds (distance) P-C4' energy: -60.852 flat angles C4'-P-C4' energy: -60.966 flat angles P-C4'-P energy: -32.941 tors. eta vs tors. theta energy: -49.409 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: 7, replica: 4 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -579.690626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.690626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.690626 (E_RNA) where: Base-Base interactions energy: -349.102 where: short stacking energy: -171.899 Base-Backbone interact. energy: -0.009 local terms energy: -230.579721 where: bonds (distance) C4'-P energy: -51.950 bonds (distance) P-C4' energy: -51.747 flat angles C4'-P-C4' energy: -54.557 flat angles P-C4'-P energy: -35.790 tors. eta vs tors. theta energy: -36.537 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: 8, replica: 8 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -564.039729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.039729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.039729 (E_RNA) where: Base-Base interactions energy: -369.206 where: short stacking energy: -172.514 Base-Backbone interact. energy: 0.301 local terms energy: -195.134849 where: bonds (distance) C4'-P energy: -42.703 bonds (distance) P-C4' energy: -49.118 flat angles C4'-P-C4' energy: -41.490 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -34.764 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: 9, replica: 7 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -411.224702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.224702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.224702 (E_RNA) where: Base-Base interactions energy: -219.697 where: short stacking energy: -130.600 Base-Backbone interact. energy: 1.178 local terms energy: -192.706387 where: bonds (distance) C4'-P energy: -44.750 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -47.001 flat angles P-C4'-P energy: -33.487 tors. eta vs tors. theta energy: -20.045 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: 10, replica: 5 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -340.619974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.619974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.619974 (E_RNA) where: Base-Base interactions energy: -154.256 where: short stacking energy: -97.388 Base-Backbone interact. energy: -0.905 local terms energy: -185.458784 where: bonds (distance) C4'-P energy: -36.257 bonds (distance) P-C4' energy: -61.164 flat angles C4'-P-C4' energy: -40.233 flat angles P-C4'-P energy: -39.623 tors. eta vs tors. theta energy: -8.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -993.616608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.616608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.616608 (E_RNA) where: Base-Base interactions energy: -666.008 where: short stacking energy: -299.237 Base-Backbone interact. energy: -0.046 local terms energy: -327.562721 where: bonds (distance) C4'-P energy: -65.078 bonds (distance) P-C4' energy: -64.245 flat angles C4'-P-C4' energy: -70.075 flat angles P-C4'-P energy: -50.789 tors. eta vs tors. theta energy: -77.375 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: 9 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -973.760603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.760603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.760603 (E_RNA) where: Base-Base interactions energy: -665.355 where: short stacking energy: -280.206 Base-Backbone interact. energy: 2.014 local terms energy: -310.419620 where: bonds (distance) C4'-P energy: -63.206 bonds (distance) P-C4' energy: -67.225 flat angles C4'-P-C4' energy: -66.950 flat angles P-C4'-P energy: -39.992 tors. eta vs tors. theta energy: -73.047 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: 3, replica: 1 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -907.330756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.330756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.330756 (E_RNA) where: Base-Base interactions energy: -597.894 where: short stacking energy: -256.212 Base-Backbone interact. energy: -4.307 local terms energy: -305.129749 where: bonds (distance) C4'-P energy: -51.249 bonds (distance) P-C4' energy: -64.691 flat angles C4'-P-C4' energy: -63.458 flat angles P-C4'-P energy: -44.808 tors. eta vs tors. theta energy: -80.924 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: 4, replica: 6 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -871.119629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.119629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.119629 (E_RNA) where: Base-Base interactions energy: -580.467 where: short stacking energy: -288.450 Base-Backbone interact. energy: -0.062 local terms energy: -290.591010 where: bonds (distance) C4'-P energy: -54.593 bonds (distance) P-C4' energy: -52.604 flat angles C4'-P-C4' energy: -61.609 flat angles P-C4'-P energy: -37.689 tors. eta vs tors. theta energy: -84.097 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: 2 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -779.093927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.093927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.093927 (E_RNA) where: Base-Base interactions energy: -502.580 where: short stacking energy: -233.798 Base-Backbone interact. energy: -1.639 local terms energy: -274.874606 where: bonds (distance) C4'-P energy: -57.640 bonds (distance) P-C4' energy: -53.578 flat angles C4'-P-C4' energy: -60.086 flat angles P-C4'-P energy: -45.190 tors. eta vs tors. theta energy: -58.381 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: 6, replica: 3 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -748.856313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.856313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.856313 (E_RNA) where: Base-Base interactions energy: -489.380 where: short stacking energy: -229.199 Base-Backbone interact. energy: 0.537 local terms energy: -260.013104 where: bonds (distance) C4'-P energy: -53.407 bonds (distance) P-C4' energy: -57.626 flat angles C4'-P-C4' energy: -54.324 flat angles P-C4'-P energy: -44.160 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: 0.000 (S_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: 105 Temperature: 1.200000 Total energy: -647.039998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.039998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.039998 (E_RNA) where: Base-Base interactions energy: -409.825 where: short stacking energy: -195.758 Base-Backbone interact. energy: -0.332 local terms energy: -236.882980 where: bonds (distance) C4'-P energy: -55.788 bonds (distance) P-C4' energy: -62.146 flat angles C4'-P-C4' energy: -53.563 flat angles P-C4'-P energy: -33.469 tors. eta vs tors. theta energy: -31.917 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: 8 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -573.177396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.177396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.177396 (E_RNA) where: Base-Base interactions energy: -352.089 where: short stacking energy: -161.908 Base-Backbone interact. energy: -0.764 local terms energy: -220.323737 where: bonds (distance) C4'-P energy: -54.031 bonds (distance) P-C4' energy: -51.237 flat angles C4'-P-C4' energy: -46.003 flat angles P-C4'-P energy: -38.327 tors. eta vs tors. theta energy: -30.725 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: 9, replica: 7 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -377.445298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.445298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.445298 (E_RNA) where: Base-Base interactions energy: -182.885 where: short stacking energy: -115.632 Base-Backbone interact. energy: -0.671 local terms energy: -193.889049 where: bonds (distance) C4'-P energy: -57.217 bonds (distance) P-C4' energy: -57.643 flat angles C4'-P-C4' energy: -37.803 flat angles P-C4'-P energy: -36.097 tors. eta vs tors. theta energy: -5.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -369.658029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.658029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.658029 (E_RNA) where: Base-Base interactions energy: -195.727 where: short stacking energy: -106.563 Base-Backbone interact. energy: 1.013 local terms energy: -174.943625 where: bonds (distance) C4'-P energy: -54.387 bonds (distance) P-C4' energy: -53.474 flat angles C4'-P-C4' energy: -37.438 flat angles P-C4'-P energy: -27.145 tors. eta vs tors. theta energy: -2.499 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: 1, replica: 9 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -981.702783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.702783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.702783 (E_RNA) where: Base-Base interactions energy: -679.274 where: short stacking energy: -284.637 Base-Backbone interact. energy: -2.595 local terms energy: -299.833758 where: bonds (distance) C4'-P energy: -60.365 bonds (distance) P-C4' energy: -59.464 flat angles C4'-P-C4' energy: -67.251 flat angles P-C4'-P energy: -36.242 tors. eta vs tors. theta energy: -76.511 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: 2, replica: 10 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -970.240188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.240188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.240188 (E_RNA) where: Base-Base interactions energy: -664.133 where: short stacking energy: -298.128 Base-Backbone interact. energy: -1.001 local terms energy: -305.105799 where: bonds (distance) C4'-P energy: -51.842 bonds (distance) P-C4' energy: -52.468 flat angles C4'-P-C4' energy: -63.810 flat angles P-C4'-P energy: -47.776 tors. eta vs tors. theta energy: -89.209 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: 3, replica: 1 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -920.901278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.901278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.901278 (E_RNA) where: Base-Base interactions energy: -611.669 where: short stacking energy: -267.508 Base-Backbone interact. energy: -1.655 local terms energy: -307.577809 where: bonds (distance) C4'-P energy: -69.976 bonds (distance) P-C4' energy: -59.585 flat angles C4'-P-C4' energy: -66.287 flat angles P-C4'-P energy: -39.823 tors. eta vs tors. theta energy: -71.906 Dist. restrs. and SS energy: 0.000 (S_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: -903.570005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.570005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.570005 (E_RNA) where: Base-Base interactions energy: -579.834 where: short stacking energy: -276.328 Base-Backbone interact. energy: -0.817 local terms energy: -322.919235 where: bonds (distance) C4'-P energy: -71.462 bonds (distance) P-C4' energy: -57.242 flat angles C4'-P-C4' energy: -66.500 flat angles P-C4'-P energy: -40.287 tors. eta vs tors. theta energy: -87.428 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: 5, replica: 2 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -779.760069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.760069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.760069 (E_RNA) where: Base-Base interactions energy: -519.865 where: short stacking energy: -229.163 Base-Backbone interact. energy: 0.285 local terms energy: -260.180246 where: bonds (distance) C4'-P energy: -52.396 bonds (distance) P-C4' energy: -48.961 flat angles C4'-P-C4' energy: -54.187 flat angles P-C4'-P energy: -44.998 tors. eta vs tors. theta energy: -59.638 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: 6, replica: 3 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -799.655573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.655573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.655573 (E_RNA) where: Base-Base interactions energy: -536.914 where: short stacking energy: -238.421 Base-Backbone interact. energy: -0.576 local terms energy: -262.165908 where: bonds (distance) C4'-P energy: -58.483 bonds (distance) P-C4' energy: -52.000 flat angles C4'-P-C4' energy: -53.777 flat angles P-C4'-P energy: -35.030 tors. eta vs tors. theta energy: -62.876 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: 7, replica: 4 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -653.145960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.145960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.145960 (E_RNA) where: Base-Base interactions energy: -401.341 where: short stacking energy: -169.662 Base-Backbone interact. energy: -1.129 local terms energy: -250.676103 where: bonds (distance) C4'-P energy: -51.022 bonds (distance) P-C4' energy: -50.601 flat angles C4'-P-C4' energy: -56.998 flat angles P-C4'-P energy: -44.929 tors. eta vs tors. theta energy: -47.126 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: 8, replica: 8 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -572.818576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.818576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.818576 (E_RNA) where: Base-Base interactions energy: -352.441 where: short stacking energy: -167.381 Base-Backbone interact. energy: -2.370 local terms energy: -218.007503 where: bonds (distance) C4'-P energy: -48.138 bonds (distance) P-C4' energy: -41.598 flat angles C4'-P-C4' energy: -46.811 flat angles P-C4'-P energy: -48.156 tors. eta vs tors. theta energy: -33.305 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: 5 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -406.123333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.123333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.123333 (E_RNA) where: Base-Base interactions energy: -204.667 where: short stacking energy: -110.384 Base-Backbone interact. energy: -1.765 local terms energy: -199.691598 where: bonds (distance) C4'-P energy: -54.321 bonds (distance) P-C4' energy: -54.819 flat angles C4'-P-C4' energy: -47.679 flat angles P-C4'-P energy: -31.231 tors. eta vs tors. theta energy: -11.641 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: 10, replica: 7 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -372.483449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.483449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.483449 (E_RNA) where: Base-Base interactions energy: -192.742 where: short stacking energy: -91.078 Base-Backbone interact. energy: -1.700 local terms energy: -178.041232 where: bonds (distance) C4'-P energy: -61.761 bonds (distance) P-C4' energy: -44.004 flat angles C4'-P-C4' energy: -43.277 flat angles P-C4'-P energy: -31.225 tors. eta vs tors. theta energy: 2.225 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: 1, replica: 9 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -994.277832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.277832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.277832 (E_RNA) where: Base-Base interactions energy: -679.490 where: short stacking energy: -304.456 Base-Backbone interact. energy: -0.876 local terms energy: -313.911414 where: bonds (distance) C4'-P energy: -62.572 bonds (distance) P-C4' energy: -56.673 flat angles C4'-P-C4' energy: -67.954 flat angles P-C4'-P energy: -47.402 tors. eta vs tors. theta energy: -79.310 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: 2, replica: 10 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -963.214594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.214594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.214594 (E_RNA) where: Base-Base interactions energy: -655.187 where: short stacking energy: -288.258 Base-Backbone interact. energy: 0.923 local terms energy: -308.950906 where: bonds (distance) C4'-P energy: -54.823 bonds (distance) P-C4' energy: -62.509 flat angles C4'-P-C4' energy: -69.798 flat angles P-C4'-P energy: -44.514 tors. eta vs tors. theta energy: -77.308 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: 3, replica: 1 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -919.960185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.960185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.960185 (E_RNA) where: Base-Base interactions energy: -602.548 where: short stacking energy: -273.695 Base-Backbone interact. energy: -2.137 local terms energy: -315.276017 where: bonds (distance) C4'-P energy: -63.784 bonds (distance) P-C4' energy: -63.086 flat angles C4'-P-C4' energy: -69.270 flat angles P-C4'-P energy: -40.270 tors. eta vs tors. theta energy: -78.867 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: 4, replica: 6 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -869.050400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.050400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.050400 (E_RNA) where: Base-Base interactions energy: -574.920 where: short stacking energy: -274.168 Base-Backbone interact. energy: -0.305 local terms energy: -293.824597 where: bonds (distance) C4'-P energy: -46.533 bonds (distance) P-C4' energy: -61.639 flat angles C4'-P-C4' energy: -67.023 flat angles P-C4'-P energy: -32.954 tors. eta vs tors. theta energy: -85.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -756.331540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.331540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.331540 (E_RNA) where: Base-Base interactions energy: -486.693 where: short stacking energy: -233.469 Base-Backbone interact. energy: -0.912 local terms energy: -268.726136 where: bonds (distance) C4'-P energy: -51.856 bonds (distance) P-C4' energy: -60.574 flat angles C4'-P-C4' energy: -56.883 flat angles P-C4'-P energy: -35.872 tors. eta vs tors. theta energy: -63.541 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: 6, replica: 3 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -755.632280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.632280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.632280 (E_RNA) where: Base-Base interactions energy: -489.371 where: short stacking energy: -207.635 Base-Backbone interact. energy: 1.236 local terms energy: -267.497365 where: bonds (distance) C4'-P energy: -54.522 bonds (distance) P-C4' energy: -60.806 flat angles C4'-P-C4' energy: -54.736 flat angles P-C4'-P energy: -42.590 tors. eta vs tors. theta energy: -54.842 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: 4 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -661.613175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.613175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.613175 (E_RNA) where: Base-Base interactions energy: -430.113 where: short stacking energy: -202.112 Base-Backbone interact. energy: 1.861 local terms energy: -233.361331 where: bonds (distance) C4'-P energy: -49.029 bonds (distance) P-C4' energy: -49.931 flat angles C4'-P-C4' energy: -52.774 flat angles P-C4'-P energy: -34.828 tors. eta vs tors. theta energy: -46.800 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: 8, replica: 8 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -566.903926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.903926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.903926 (E_RNA) where: Base-Base interactions energy: -350.529 where: short stacking energy: -170.092 Base-Backbone interact. energy: 4.694 local terms energy: -221.069049 where: bonds (distance) C4'-P energy: -44.654 bonds (distance) P-C4' energy: -57.625 flat angles C4'-P-C4' energy: -51.569 flat angles P-C4'-P energy: -40.806 tors. eta vs tors. theta energy: -26.415 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: 5 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -397.604418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.604418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.604418 (E_RNA) where: Base-Base interactions energy: -203.319 where: short stacking energy: -97.355 Base-Backbone interact. energy: -1.681 local terms energy: -192.604303 where: bonds (distance) C4'-P energy: -50.881 bonds (distance) P-C4' energy: -59.087 flat angles C4'-P-C4' energy: -54.089 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -1.388 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: 10, replica: 7 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -364.420976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.420976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.420976 (E_RNA) where: Base-Base interactions energy: -202.608 where: short stacking energy: -95.221 Base-Backbone interact. energy: 1.680 local terms energy: -163.492394 where: bonds (distance) C4'-P energy: -39.980 bonds (distance) P-C4' energy: -48.760 flat angles C4'-P-C4' energy: -51.804 flat angles P-C4'-P energy: -29.769 tors. eta vs tors. theta energy: 6.821 Dist. restrs. and SS energy: 0.000 (S_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: 108 Temperature: 0.900000 Total energy: -974.100152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.100152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.100152 (E_RNA) where: Base-Base interactions energy: -670.808 where: short stacking energy: -278.326 Base-Backbone interact. energy: -1.554 local terms energy: -301.738898 where: bonds (distance) C4'-P energy: -65.627 bonds (distance) P-C4' energy: -66.510 flat angles C4'-P-C4' energy: -60.924 flat angles P-C4'-P energy: -39.015 tors. eta vs tors. theta energy: -69.663 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: 2, replica: 10 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -979.415021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.415021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.415021 (E_RNA) where: Base-Base interactions energy: -664.842 where: short stacking energy: -290.267 Base-Backbone interact. energy: -2.557 local terms energy: -312.016143 where: bonds (distance) C4'-P energy: -59.486 bonds (distance) P-C4' energy: -53.935 flat angles C4'-P-C4' energy: -66.121 flat angles P-C4'-P energy: -50.115 tors. eta vs tors. theta energy: -82.360 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: 3, replica: 1 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -927.889458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.889458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.889458 (E_RNA) where: Base-Base interactions energy: -615.031 where: short stacking energy: -287.346 Base-Backbone interact. energy: 0.199 local terms energy: -313.057286 where: bonds (distance) C4'-P energy: -53.931 bonds (distance) P-C4' energy: -69.798 flat angles C4'-P-C4' energy: -67.980 flat angles P-C4'-P energy: -40.411 tors. eta vs tors. theta energy: -80.938 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: 108 Temperature: 1.050000 Total energy: -877.800231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.800231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.800231 (E_RNA) where: Base-Base interactions energy: -592.183 where: short stacking energy: -274.150 Base-Backbone interact. energy: -1.571 local terms energy: -284.046362 where: bonds (distance) C4'-P energy: -54.678 bonds (distance) P-C4' energy: -51.586 flat angles C4'-P-C4' energy: -65.700 flat angles P-C4'-P energy: -31.804 tors. eta vs tors. theta energy: -80.279 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: 5, replica: 3 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -775.739479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.739479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.739479 (E_RNA) where: Base-Base interactions energy: -507.635 where: short stacking energy: -233.648 Base-Backbone interact. energy: 0.190 local terms energy: -268.294538 where: bonds (distance) C4'-P energy: -54.342 bonds (distance) P-C4' energy: -61.548 flat angles C4'-P-C4' energy: -61.990 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -65.017 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: 2 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -739.742846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.742846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.742846 (E_RNA) where: Base-Base interactions energy: -485.460 where: short stacking energy: -210.166 Base-Backbone interact. energy: 7.314 local terms energy: -261.596285 where: bonds (distance) C4'-P energy: -62.714 bonds (distance) P-C4' energy: -59.593 flat angles C4'-P-C4' energy: -57.342 flat angles P-C4'-P energy: -31.771 tors. eta vs tors. theta energy: -50.177 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: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -622.827703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.827703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.827703 (E_RNA) where: Base-Base interactions energy: -400.977 where: short stacking energy: -167.871 Base-Backbone interact. energy: -3.265 local terms energy: -218.585141 where: bonds (distance) C4'-P energy: -54.868 bonds (distance) P-C4' energy: -46.189 flat angles C4'-P-C4' energy: -50.681 flat angles P-C4'-P energy: -33.179 tors. eta vs tors. theta energy: -33.668 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: 8, replica: 4 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -603.908084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.908084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.908084 (E_RNA) where: Base-Base interactions energy: -374.308 where: short stacking energy: -168.324 Base-Backbone interact. energy: 0.178 local terms energy: -229.777958 where: bonds (distance) C4'-P energy: -47.345 bonds (distance) P-C4' energy: -56.302 flat angles C4'-P-C4' energy: -53.488 flat angles P-C4'-P energy: -35.968 tors. eta vs tors. theta energy: -36.675 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: 9, replica: 7 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -387.461905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.461905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.461905 (E_RNA) where: Base-Base interactions energy: -193.586 where: short stacking energy: -109.473 Base-Backbone interact. energy: 0.048 local terms energy: -193.923893 where: bonds (distance) C4'-P energy: -54.137 bonds (distance) P-C4' energy: -47.453 flat angles C4'-P-C4' energy: -43.506 flat angles P-C4'-P energy: -34.825 tors. eta vs tors. theta energy: -14.003 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: 5 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -397.500954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.500954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.500954 (E_RNA) where: Base-Base interactions energy: -229.747 where: short stacking energy: -129.479 Base-Backbone interact. energy: 4.729 local terms energy: -172.482455 where: bonds (distance) C4'-P energy: -53.149 bonds (distance) P-C4' energy: -48.819 flat angles C4'-P-C4' energy: -42.123 flat angles P-C4'-P energy: -22.293 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: 1, replica: 9 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -971.451785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.451785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.451785 (E_RNA) where: Base-Base interactions energy: -656.082 where: short stacking energy: -302.649 Base-Backbone interact. energy: -1.421 local terms energy: -313.948137 where: bonds (distance) C4'-P energy: -56.859 bonds (distance) P-C4' energy: -66.705 flat angles C4'-P-C4' energy: -71.590 flat angles P-C4'-P energy: -37.511 tors. eta vs tors. theta energy: -81.283 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: 10 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -1001.222145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.222145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.222145 (E_RNA) where: Base-Base interactions energy: -688.002 where: short stacking energy: -299.037 Base-Backbone interact. energy: -0.944 local terms energy: -312.275959 where: bonds (distance) C4'-P energy: -59.759 bonds (distance) P-C4' energy: -55.980 flat angles C4'-P-C4' energy: -68.295 flat angles P-C4'-P energy: -40.095 tors. eta vs tors. theta energy: -88.146 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: 1 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -918.573071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.573071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.573071 (E_RNA) where: Base-Base interactions energy: -616.005 where: short stacking energy: -269.747 Base-Backbone interact. energy: -1.818 local terms energy: -300.750081 where: bonds (distance) C4'-P energy: -59.163 bonds (distance) P-C4' energy: -51.739 flat angles C4'-P-C4' energy: -68.722 flat angles P-C4'-P energy: -42.720 tors. eta vs tors. theta energy: -78.407 Dist. restrs. and SS energy: 0.000 (S_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: 109 Temperature: 1.050000 Total energy: -843.712118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.712118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.712118 (E_RNA) where: Base-Base interactions energy: -566.396 where: short stacking energy: -256.820 Base-Backbone interact. energy: -0.187 local terms energy: -277.129964 where: bonds (distance) C4'-P energy: -54.633 bonds (distance) P-C4' energy: -52.842 flat angles C4'-P-C4' energy: -57.145 flat angles P-C4'-P energy: -41.073 tors. eta vs tors. theta energy: -71.436 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: 5, replica: 3 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -786.858693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.858693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.858693 (E_RNA) where: Base-Base interactions energy: -517.289 where: short stacking energy: -247.217 Base-Backbone interact. energy: 1.382 local terms energy: -270.951023 where: bonds (distance) C4'-P energy: -55.802 bonds (distance) P-C4' energy: -58.992 flat angles C4'-P-C4' energy: -60.096 flat angles P-C4'-P energy: -38.783 tors. eta vs tors. theta energy: -57.279 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: 6, replica: 2 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -698.900705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.900705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.900705 (E_RNA) where: Base-Base interactions energy: -445.755 where: short stacking energy: -219.235 Base-Backbone interact. energy: 2.741 local terms energy: -255.886358 where: bonds (distance) C4'-P energy: -47.956 bonds (distance) P-C4' energy: -56.347 flat angles C4'-P-C4' energy: -64.265 flat angles P-C4'-P energy: -32.229 tors. eta vs tors. theta energy: -55.089 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: 7, replica: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -598.734935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.734935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.734935 (E_RNA) where: Base-Base interactions energy: -375.567 where: short stacking energy: -170.248 Base-Backbone interact. energy: -1.116 local terms energy: -222.052086 where: bonds (distance) C4'-P energy: -56.713 bonds (distance) P-C4' energy: -45.162 flat angles C4'-P-C4' energy: -53.173 flat angles P-C4'-P energy: -35.058 tors. eta vs tors. theta energy: -31.946 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: 8, replica: 4 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -626.786230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.786230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.786230 (E_RNA) where: Base-Base interactions energy: -402.689 where: short stacking energy: -186.024 Base-Backbone interact. energy: 1.089 local terms energy: -225.185584 where: bonds (distance) C4'-P energy: -56.105 bonds (distance) P-C4' energy: -51.986 flat angles C4'-P-C4' energy: -47.408 flat angles P-C4'-P energy: -33.856 tors. eta vs tors. theta energy: -35.830 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: 9, replica: 7 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -363.985216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.985216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.985216 (E_RNA) where: Base-Base interactions energy: -188.445 where: short stacking energy: -114.342 Base-Backbone interact. energy: 1.165 local terms energy: -176.704787 where: bonds (distance) C4'-P energy: -50.877 bonds (distance) P-C4' energy: -43.891 flat angles C4'-P-C4' energy: -48.079 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -17.955 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: 5 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -398.553821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.553821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.553821 (E_RNA) where: Base-Base interactions energy: -218.650 where: short stacking energy: -118.160 Base-Backbone interact. energy: -2.124 local terms energy: -177.779619 where: bonds (distance) C4'-P energy: -46.795 bonds (distance) P-C4' energy: -48.990 flat angles C4'-P-C4' energy: -44.513 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -12.626 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: 1, replica: 10 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -1017.659295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.659295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.659295 (E_RNA) where: Base-Base interactions energy: -689.832 where: short stacking energy: -301.354 Base-Backbone interact. energy: -0.836 local terms energy: -326.990985 where: bonds (distance) C4'-P energy: -63.418 bonds (distance) P-C4' energy: -53.939 flat angles C4'-P-C4' energy: -69.721 flat angles P-C4'-P energy: -52.656 tors. eta vs tors. theta energy: -87.256 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: 2, replica: 9 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -963.133817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.133817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.133817 (E_RNA) where: Base-Base interactions energy: -666.857 where: short stacking energy: -287.582 Base-Backbone interact. energy: -0.212 local terms energy: -296.063835 where: bonds (distance) C4'-P energy: -59.956 bonds (distance) P-C4' energy: -60.475 flat angles C4'-P-C4' energy: -64.271 flat angles P-C4'-P energy: -31.209 tors. eta vs tors. theta energy: -80.153 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: 3, replica: 1 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -924.883009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.883009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.883009 (E_RNA) where: Base-Base interactions energy: -621.011 where: short stacking energy: -271.629 Base-Backbone interact. energy: -1.433 local terms energy: -302.438333 where: bonds (distance) C4'-P energy: -57.707 bonds (distance) P-C4' energy: -62.700 flat angles C4'-P-C4' energy: -59.534 flat angles P-C4'-P energy: -44.665 tors. eta vs tors. theta energy: -77.832 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: 110 Temperature: 1.050000 Total energy: -899.865943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.865943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.865943 (E_RNA) where: Base-Base interactions energy: -611.453 where: short stacking energy: -265.530 Base-Backbone interact. energy: -1.502 local terms energy: -286.911177 where: bonds (distance) C4'-P energy: -60.796 bonds (distance) P-C4' energy: -54.008 flat angles C4'-P-C4' energy: -66.887 flat angles P-C4'-P energy: -27.743 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: 5, replica: 3 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -824.340586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.340586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.340586 (E_RNA) where: Base-Base interactions energy: -537.560 where: short stacking energy: -255.023 Base-Backbone interact. energy: -1.201 local terms energy: -285.579256 where: bonds (distance) C4'-P energy: -48.202 bonds (distance) P-C4' energy: -65.995 flat angles C4'-P-C4' energy: -61.315 flat angles P-C4'-P energy: -43.047 tors. eta vs tors. theta energy: -67.020 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: 6, replica: 2 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -702.613888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.613888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.613888 (E_RNA) where: Base-Base interactions energy: -437.209 where: short stacking energy: -208.993 Base-Backbone interact. energy: -1.222 local terms energy: -264.183525 where: bonds (distance) C4'-P energy: -51.943 bonds (distance) P-C4' energy: -56.209 flat angles C4'-P-C4' energy: -65.110 flat angles P-C4'-P energy: -37.516 tors. eta vs tors. theta energy: -53.405 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: 7, replica: 4 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -664.747876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.747876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.747876 (E_RNA) where: Base-Base interactions energy: -439.732 where: short stacking energy: -213.230 Base-Backbone interact. energy: -1.088 local terms energy: -223.927338 where: bonds (distance) C4'-P energy: -45.598 bonds (distance) P-C4' energy: -45.499 flat angles C4'-P-C4' energy: -57.235 flat angles P-C4'-P energy: -35.779 tors. eta vs tors. theta energy: -39.817 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: 8, replica: 8 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -598.932951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.932951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.932951 (E_RNA) where: Base-Base interactions energy: -391.701 where: short stacking energy: -168.123 Base-Backbone interact. energy: 1.042 local terms energy: -208.274128 where: bonds (distance) C4'-P energy: -51.250 bonds (distance) P-C4' energy: -48.932 flat angles C4'-P-C4' energy: -50.034 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -31.040 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: 9, replica: 7 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -381.554838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.554838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.554838 (E_RNA) where: Base-Base interactions energy: -174.990 where: short stacking energy: -101.528 Base-Backbone interact. energy: -1.355 local terms energy: -205.210274 where: bonds (distance) C4'-P energy: -52.409 bonds (distance) P-C4' energy: -56.593 flat angles C4'-P-C4' energy: -52.890 flat angles P-C4'-P energy: -32.485 tors. eta vs tors. theta energy: -10.833 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: 10, replica: 5 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -451.393656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.393656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.393656 (E_RNA) where: Base-Base interactions energy: -238.221 where: short stacking energy: -133.397 Base-Backbone interact. energy: 0.916 local terms energy: -214.089060 where: bonds (distance) C4'-P energy: -51.767 bonds (distance) P-C4' energy: -62.340 flat angles C4'-P-C4' energy: -43.896 flat angles P-C4'-P energy: -32.840 tors. eta vs tors. theta energy: -23.247 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: 1, replica: 10 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1008.270192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.270192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.270192 (E_RNA) where: Base-Base interactions energy: -677.743 where: short stacking energy: -294.296 Base-Backbone interact. energy: -1.172 local terms energy: -329.354395 where: bonds (distance) C4'-P energy: -63.855 bonds (distance) P-C4' energy: -62.501 flat angles C4'-P-C4' energy: -70.234 flat angles P-C4'-P energy: -48.348 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: 2, replica: 9 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -958.037529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.037529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.037529 (E_RNA) where: Base-Base interactions energy: -638.242 where: short stacking energy: -277.021 Base-Backbone interact. energy: -3.262 local terms energy: -316.533775 where: bonds (distance) C4'-P energy: -61.030 bonds (distance) P-C4' energy: -69.797 flat angles C4'-P-C4' energy: -63.190 flat angles P-C4'-P energy: -50.087 tors. eta vs tors. theta energy: -72.429 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: 3, replica: 1 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -891.943762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.943762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.943762 (E_RNA) where: Base-Base interactions energy: -607.958 where: short stacking energy: -261.175 Base-Backbone interact. energy: -1.724 local terms energy: -282.260885 where: bonds (distance) C4'-P energy: -56.134 bonds (distance) P-C4' energy: -62.248 flat angles C4'-P-C4' energy: -54.582 flat angles P-C4'-P energy: -39.567 tors. eta vs tors. theta energy: -69.731 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: 4, replica: 6 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -884.491494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.491494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.491494 (E_RNA) where: Base-Base interactions energy: -595.018 where: short stacking energy: -270.300 Base-Backbone interact. energy: -0.579 local terms energy: -288.894797 where: bonds (distance) C4'-P energy: -55.901 bonds (distance) P-C4' energy: -55.501 flat angles C4'-P-C4' energy: -65.607 flat angles P-C4'-P energy: -41.643 tors. eta vs tors. theta energy: -70.243 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: 3 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -812.402327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.402327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.402327 (E_RNA) where: Base-Base interactions energy: -538.719 where: short stacking energy: -255.603 Base-Backbone interact. energy: -0.795 local terms energy: -272.888420 where: bonds (distance) C4'-P energy: -51.135 bonds (distance) P-C4' energy: -46.408 flat angles C4'-P-C4' energy: -64.575 flat angles P-C4'-P energy: -41.452 tors. eta vs tors. theta energy: -69.319 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: 4 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -684.572825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.572825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.572825 (E_RNA) where: Base-Base interactions energy: -426.127 where: short stacking energy: -195.908 Base-Backbone interact. energy: 0.766 local terms energy: -259.212029 where: bonds (distance) C4'-P energy: -53.807 bonds (distance) P-C4' energy: -55.399 flat angles C4'-P-C4' energy: -64.976 flat angles P-C4'-P energy: -38.709 tors. eta vs tors. theta energy: -46.322 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: 7, replica: 2 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -634.176954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.176954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.176954 (E_RNA) where: Base-Base interactions energy: -381.843 where: short stacking energy: -181.933 Base-Backbone interact. energy: -1.675 local terms energy: -250.659233 where: bonds (distance) C4'-P energy: -56.919 bonds (distance) P-C4' energy: -64.829 flat angles C4'-P-C4' energy: -52.551 flat angles P-C4'-P energy: -34.435 tors. eta vs tors. theta energy: -41.925 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: 8, replica: 8 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -581.408118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.408118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.408118 (E_RNA) where: Base-Base interactions energy: -371.630 where: short stacking energy: -156.608 Base-Backbone interact. energy: -1.073 local terms energy: -208.705041 where: bonds (distance) C4'-P energy: -50.586 bonds (distance) P-C4' energy: -52.258 flat angles C4'-P-C4' energy: -39.487 flat angles P-C4'-P energy: -33.582 tors. eta vs tors. theta energy: -32.792 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: 7 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -390.452925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.452925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.452925 (E_RNA) where: Base-Base interactions energy: -189.390 where: short stacking energy: -115.336 Base-Backbone interact. energy: -0.056 local terms energy: -201.006482 where: bonds (distance) C4'-P energy: -58.882 bonds (distance) P-C4' energy: -53.726 flat angles C4'-P-C4' energy: -43.831 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -18.607 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: 5 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -468.155073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.155073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.155073 (E_RNA) where: Base-Base interactions energy: -279.764 where: short stacking energy: -131.138 Base-Backbone interact. energy: -3.240 local terms energy: -185.151128 where: bonds (distance) C4'-P energy: -36.521 bonds (distance) P-C4' energy: -46.546 flat angles C4'-P-C4' energy: -52.937 flat angles P-C4'-P energy: -35.188 tors. eta vs tors. theta energy: -13.959 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: 1, replica: 10 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1000.130421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.130421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.130421 (E_RNA) where: Base-Base interactions energy: -663.281 where: short stacking energy: -291.121 Base-Backbone interact. energy: 0.221 local terms energy: -337.070279 where: bonds (distance) C4'-P energy: -60.494 bonds (distance) P-C4' energy: -73.381 flat angles C4'-P-C4' energy: -67.787 flat angles P-C4'-P energy: -47.042 tors. eta vs tors. theta energy: -88.366 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: 9 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -948.479469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.479469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.479469 (E_RNA) where: Base-Base interactions energy: -647.763 where: short stacking energy: -265.635 Base-Backbone interact. energy: -2.490 local terms energy: -298.226717 where: bonds (distance) C4'-P energy: -57.852 bonds (distance) P-C4' energy: -56.997 flat angles C4'-P-C4' energy: -70.067 flat angles P-C4'-P energy: -39.528 tors. eta vs tors. theta energy: -73.783 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: 6 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -912.292668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.292668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.292668 (E_RNA) where: Base-Base interactions energy: -611.913 where: short stacking energy: -269.977 Base-Backbone interact. energy: -0.983 local terms energy: -299.397105 where: bonds (distance) C4'-P energy: -49.590 bonds (distance) P-C4' energy: -57.742 flat angles C4'-P-C4' energy: -63.510 flat angles P-C4'-P energy: -43.787 tors. eta vs tors. theta energy: -84.768 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: 4, replica: 1 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -892.377629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.377629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.377629 (E_RNA) where: Base-Base interactions energy: -600.293 where: short stacking energy: -274.848 Base-Backbone interact. energy: -0.219 local terms energy: -291.865618 where: bonds (distance) C4'-P energy: -60.548 bonds (distance) P-C4' energy: -53.360 flat angles C4'-P-C4' energy: -60.330 flat angles P-C4'-P energy: -40.629 tors. eta vs tors. theta energy: -76.999 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: 5, replica: 3 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -794.789547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.789547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.789547 (E_RNA) where: Base-Base interactions energy: -531.048 where: short stacking energy: -230.264 Base-Backbone interact. energy: -0.025 local terms energy: -263.716416 where: bonds (distance) C4'-P energy: -53.184 bonds (distance) P-C4' energy: -46.329 flat angles C4'-P-C4' energy: -62.846 flat angles P-C4'-P energy: -40.350 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: 6, replica: 4 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -693.058014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.058014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.058014 (E_RNA) where: Base-Base interactions energy: -429.830 where: short stacking energy: -196.844 Base-Backbone interact. energy: -0.168 local terms energy: -263.060095 where: bonds (distance) C4'-P energy: -56.787 bonds (distance) P-C4' energy: -61.163 flat angles C4'-P-C4' energy: -60.768 flat angles P-C4'-P energy: -36.714 tors. eta vs tors. theta energy: -47.628 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: 8 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -643.875750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.875750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.875750 (E_RNA) where: Base-Base interactions energy: -422.832 where: short stacking energy: -172.916 Base-Backbone interact. energy: 0.972 local terms energy: -222.015879 where: bonds (distance) C4'-P energy: -58.925 bonds (distance) P-C4' energy: -52.922 flat angles C4'-P-C4' energy: -45.923 flat angles P-C4'-P energy: -28.051 tors. eta vs tors. theta energy: -36.195 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: 8, replica: 2 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -597.593048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.593048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.593048 (E_RNA) where: Base-Base interactions energy: -360.376 where: short stacking energy: -173.284 Base-Backbone interact. energy: -0.635 local terms energy: -236.582247 where: bonds (distance) C4'-P energy: -57.027 bonds (distance) P-C4' energy: -50.216 flat angles C4'-P-C4' energy: -52.743 flat angles P-C4'-P energy: -32.531 tors. eta vs tors. theta energy: -44.065 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: 9, replica: 5 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -416.738648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.738648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.738648 (E_RNA) where: Base-Base interactions energy: -219.991 where: short stacking energy: -111.038 Base-Backbone interact. energy: -1.582 local terms energy: -195.166472 where: bonds (distance) C4'-P energy: -56.053 bonds (distance) P-C4' energy: -57.968 flat angles C4'-P-C4' energy: -38.151 flat angles P-C4'-P energy: -28.840 tors. eta vs tors. theta energy: -14.154 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: 10, replica: 7 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -363.214063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.214063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.214063 (E_RNA) where: Base-Base interactions energy: -188.446 where: short stacking energy: -110.029 Base-Backbone interact. energy: 2.685 local terms energy: -177.452925 where: bonds (distance) C4'-P energy: -53.291 bonds (distance) P-C4' energy: -52.211 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -36.187 tors. eta vs tors. theta energy: -10.195 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: 1, replica: 10 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1002.090543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.090543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.090543 (E_RNA) where: Base-Base interactions energy: -675.549 where: short stacking energy: -299.571 Base-Backbone interact. energy: 0.696 local terms energy: -327.238279 where: bonds (distance) C4'-P energy: -64.109 bonds (distance) P-C4' energy: -66.060 flat angles C4'-P-C4' energy: -68.271 flat angles P-C4'-P energy: -39.539 tors. eta vs tors. theta energy: -89.259 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: 2, replica: 9 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -980.970286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.970286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.970286 (E_RNA) where: Base-Base interactions energy: -667.695 where: short stacking energy: -293.727 Base-Backbone interact. energy: -1.300 local terms energy: -311.975151 where: bonds (distance) C4'-P energy: -58.162 bonds (distance) P-C4' energy: -56.981 flat angles C4'-P-C4' energy: -68.476 flat angles P-C4'-P energy: -42.118 tors. eta vs tors. theta energy: -86.238 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: 3, replica: 6 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -924.284964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.284964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.284964 (E_RNA) where: Base-Base interactions energy: -613.434 where: short stacking energy: -270.036 Base-Backbone interact. energy: -0.509 local terms energy: -310.341616 where: bonds (distance) C4'-P energy: -51.152 bonds (distance) P-C4' energy: -65.084 flat angles C4'-P-C4' energy: -65.899 flat angles P-C4'-P energy: -44.839 tors. eta vs tors. theta energy: -83.368 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: 4, replica: 1 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -898.247966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.247966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.247966 (E_RNA) where: Base-Base interactions energy: -605.106 where: short stacking energy: -278.110 Base-Backbone interact. energy: -2.153 local terms energy: -290.989529 where: bonds (distance) C4'-P energy: -54.977 bonds (distance) P-C4' energy: -58.714 flat angles C4'-P-C4' energy: -57.914 flat angles P-C4'-P energy: -44.916 tors. eta vs tors. theta energy: -74.469 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: 5, replica: 3 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -788.489205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.489205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.489205 (E_RNA) where: Base-Base interactions energy: -507.662 where: short stacking energy: -237.497 Base-Backbone interact. energy: -0.622 local terms energy: -280.204889 where: bonds (distance) C4'-P energy: -60.602 bonds (distance) P-C4' energy: -50.583 flat angles C4'-P-C4' energy: -67.430 flat angles P-C4'-P energy: -36.466 tors. eta vs tors. theta energy: -65.123 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: 6, replica: 4 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -681.713788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.713788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.713788 (E_RNA) where: Base-Base interactions energy: -444.915 where: short stacking energy: -204.649 Base-Backbone interact. energy: -1.170 local terms energy: -235.628895 where: bonds (distance) C4'-P energy: -48.642 bonds (distance) P-C4' energy: -50.118 flat angles C4'-P-C4' energy: -54.562 flat angles P-C4'-P energy: -33.346 tors. eta vs tors. theta energy: -48.962 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: 8 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -632.051176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.051176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.051176 (E_RNA) where: Base-Base interactions energy: -396.851 where: short stacking energy: -180.245 Base-Backbone interact. energy: -0.548 local terms energy: -234.651866 where: bonds (distance) C4'-P energy: -55.184 bonds (distance) P-C4' energy: -51.529 flat angles C4'-P-C4' energy: -50.013 flat angles P-C4'-P energy: -41.148 tors. eta vs tors. theta energy: -36.779 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: 8, replica: 2 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -565.750640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.750640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.750640 (E_RNA) where: Base-Base interactions energy: -360.317 where: short stacking energy: -168.136 Base-Backbone interact. energy: -0.878 local terms energy: -204.555957 where: bonds (distance) C4'-P energy: -45.987 bonds (distance) P-C4' energy: -49.829 flat angles C4'-P-C4' energy: -50.595 flat angles P-C4'-P energy: -33.020 tors. eta vs tors. theta energy: -25.125 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: 5 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -405.306927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.306927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.306927 (E_RNA) where: Base-Base interactions energy: -201.266 where: short stacking energy: -107.877 Base-Backbone interact. energy: -0.727 local terms energy: -203.313627 where: bonds (distance) C4'-P energy: -59.395 bonds (distance) P-C4' energy: -48.376 flat angles C4'-P-C4' energy: -45.619 flat angles P-C4'-P energy: -34.688 tors. eta vs tors. theta energy: -15.236 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: 10, replica: 7 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -252.109170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.109170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.109170 (E_RNA) where: Base-Base interactions energy: -88.233 where: short stacking energy: -81.051 Base-Backbone interact. energy: 9.487 local terms energy: -173.362728 where: bonds (distance) C4'-P energy: -40.340 bonds (distance) P-C4' energy: -58.066 flat angles C4'-P-C4' energy: -35.487 flat angles P-C4'-P energy: -35.612 tors. eta vs tors. theta energy: -3.858 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: 1, replica: 10 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -990.186648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.186648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.186648 (E_RNA) where: Base-Base interactions energy: -669.379 where: short stacking energy: -285.562 Base-Backbone interact. energy: -2.341 local terms energy: -318.467270 where: bonds (distance) C4'-P energy: -52.972 bonds (distance) P-C4' energy: -65.639 flat angles C4'-P-C4' energy: -63.452 flat angles P-C4'-P energy: -42.567 tors. eta vs tors. theta energy: -93.837 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: 9 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -950.949691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.949691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.949691 (E_RNA) where: Base-Base interactions energy: -633.555 where: short stacking energy: -294.059 Base-Backbone interact. energy: -1.659 local terms energy: -315.735545 where: bonds (distance) C4'-P energy: -66.374 bonds (distance) P-C4' energy: -57.896 flat angles C4'-P-C4' energy: -70.163 flat angles P-C4'-P energy: -42.993 tors. eta vs tors. theta energy: -78.309 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: 1 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -888.331191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.331191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.331191 (E_RNA) where: Base-Base interactions energy: -588.066 where: short stacking energy: -260.836 Base-Backbone interact. energy: -1.261 local terms energy: -299.004093 where: bonds (distance) C4'-P energy: -52.283 bonds (distance) P-C4' energy: -59.694 flat angles C4'-P-C4' energy: -68.290 flat angles P-C4'-P energy: -39.022 tors. eta vs tors. theta energy: -79.714 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: 4, replica: 6 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -873.176704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.176704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.176704 (E_RNA) where: Base-Base interactions energy: -587.192 where: short stacking energy: -264.126 Base-Backbone interact. energy: -0.311 local terms energy: -285.673977 where: bonds (distance) C4'-P energy: -61.059 bonds (distance) P-C4' energy: -49.909 flat angles C4'-P-C4' energy: -56.082 flat angles P-C4'-P energy: -41.741 tors. eta vs tors. theta energy: -76.882 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: 5, replica: 3 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -791.559985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.559985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.559985 (E_RNA) where: Base-Base interactions energy: -507.718 where: short stacking energy: -232.268 Base-Backbone interact. energy: 2.485 local terms energy: -286.327838 where: bonds (distance) C4'-P energy: -56.580 bonds (distance) P-C4' energy: -56.708 flat angles C4'-P-C4' energy: -63.846 flat angles P-C4'-P energy: -42.529 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: 6, replica: 4 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -674.940407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.940407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.940407 (E_RNA) where: Base-Base interactions energy: -418.493 where: short stacking energy: -207.561 Base-Backbone interact. energy: -0.859 local terms energy: -255.588950 where: bonds (distance) C4'-P energy: -55.228 bonds (distance) P-C4' energy: -62.609 flat angles C4'-P-C4' energy: -63.455 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -51.022 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: 8 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -615.249076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.249076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.249076 (E_RNA) where: Base-Base interactions energy: -380.869 where: short stacking energy: -187.143 Base-Backbone interact. energy: -0.515 local terms energy: -233.864543 where: bonds (distance) C4'-P energy: -61.226 bonds (distance) P-C4' energy: -45.236 flat angles C4'-P-C4' energy: -53.965 flat angles P-C4'-P energy: -32.855 tors. eta vs tors. theta energy: -40.583 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: 2 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -608.225493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.225493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.225493 (E_RNA) where: Base-Base interactions energy: -402.923 where: short stacking energy: -194.863 Base-Backbone interact. energy: -0.958 local terms energy: -204.343857 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -65.695 flat angles P-C4'-P energy: -32.285 tors. eta vs tors. theta energy: -39.600 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: 5 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -389.366374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.366374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.366374 (E_RNA) where: Base-Base interactions energy: -200.985 where: short stacking energy: -106.117 Base-Backbone interact. energy: 2.190 local terms energy: -190.571489 where: bonds (distance) C4'-P energy: -52.203 bonds (distance) P-C4' energy: -51.715 flat angles C4'-P-C4' energy: -56.905 flat angles P-C4'-P energy: -27.497 tors. eta vs tors. theta energy: -2.252 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: 10, replica: 7 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -265.311033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.311033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.311033 (E_RNA) where: Base-Base interactions energy: -106.654 where: short stacking energy: -82.385 Base-Backbone interact. energy: 0.249 local terms energy: -158.905249 where: bonds (distance) C4'-P energy: -45.638 bonds (distance) P-C4' energy: -50.309 flat angles C4'-P-C4' energy: -46.224 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: 4.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -1007.851602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.851602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.851602 (E_RNA) where: Base-Base interactions energy: -693.639 where: short stacking energy: -301.193 Base-Backbone interact. energy: -1.996 local terms energy: -312.216898 where: bonds (distance) C4'-P energy: -61.391 bonds (distance) P-C4' energy: -49.098 flat angles C4'-P-C4' energy: -63.294 flat angles P-C4'-P energy: -49.412 tors. eta vs tors. theta energy: -89.022 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: 9 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -956.729318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.729318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.729318 (E_RNA) where: Base-Base interactions energy: -643.596 where: short stacking energy: -290.618 Base-Backbone interact. energy: -0.735 local terms energy: -312.397971 where: bonds (distance) C4'-P energy: -48.635 bonds (distance) P-C4' energy: -69.864 flat angles C4'-P-C4' energy: -73.659 flat angles P-C4'-P energy: -36.675 tors. eta vs tors. theta energy: -83.565 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: 1 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -892.119657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.119657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.119657 (E_RNA) where: Base-Base interactions energy: -596.208 where: short stacking energy: -264.322 Base-Backbone interact. energy: -1.566 local terms energy: -294.344917 where: bonds (distance) C4'-P energy: -50.334 bonds (distance) P-C4' energy: -64.336 flat angles C4'-P-C4' energy: -56.090 flat angles P-C4'-P energy: -46.786 tors. eta vs tors. theta energy: -76.799 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: 4, replica: 3 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -827.032363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.032363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.032363 (E_RNA) where: Base-Base interactions energy: -546.412 where: short stacking energy: -252.790 Base-Backbone interact. energy: -0.346 local terms energy: -280.274239 where: bonds (distance) C4'-P energy: -54.114 bonds (distance) P-C4' energy: -55.192 flat angles C4'-P-C4' energy: -64.411 flat angles P-C4'-P energy: -35.099 tors. eta vs tors. theta energy: -71.459 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: 6 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -856.474805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.474805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.474805 (E_RNA) where: Base-Base interactions energy: -553.772 where: short stacking energy: -239.740 Base-Backbone interact. energy: 0.881 local terms energy: -303.584159 where: bonds (distance) C4'-P energy: -60.175 bonds (distance) P-C4' energy: -64.362 flat angles C4'-P-C4' energy: -61.681 flat angles P-C4'-P energy: -37.775 tors. eta vs tors. theta energy: -79.591 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: 6, replica: 8 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -642.340128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.340128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.340128 (E_RNA) where: Base-Base interactions energy: -398.627 where: short stacking energy: -182.057 Base-Backbone interact. energy: 2.860 local terms energy: -246.573188 where: bonds (distance) C4'-P energy: -48.487 bonds (distance) P-C4' energy: -56.388 flat angles C4'-P-C4' energy: -50.965 flat angles P-C4'-P energy: -49.714 tors. eta vs tors. theta energy: -41.019 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: 4 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -624.681776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.681776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.681776 (E_RNA) where: Base-Base interactions energy: -387.953 where: short stacking energy: -200.882 Base-Backbone interact. energy: 6.344 local terms energy: -243.071938 where: bonds (distance) C4'-P energy: -49.798 bonds (distance) P-C4' energy: -55.231 flat angles C4'-P-C4' energy: -59.379 flat angles P-C4'-P energy: -33.344 tors. eta vs tors. theta energy: -45.319 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: 8, replica: 2 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -588.460021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.460021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.460021 (E_RNA) where: Base-Base interactions energy: -369.921 where: short stacking energy: -157.821 Base-Backbone interact. energy: -1.256 local terms energy: -217.282217 where: bonds (distance) C4'-P energy: -46.300 bonds (distance) P-C4' energy: -43.072 flat angles C4'-P-C4' energy: -61.493 flat angles P-C4'-P energy: -32.194 tors. eta vs tors. theta energy: -34.223 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: 9, replica: 5 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -388.617763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.617763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.617763 (E_RNA) where: Base-Base interactions energy: -222.280 where: short stacking energy: -129.242 Base-Backbone interact. energy: -1.261 local terms energy: -165.076116 where: bonds (distance) C4'-P energy: -58.521 bonds (distance) P-C4' energy: -34.958 flat angles C4'-P-C4' energy: -41.485 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -16.551 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: 10, replica: 7 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -269.049841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.049841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.049841 (E_RNA) where: Base-Base interactions energy: -88.666 where: short stacking energy: -73.535 Base-Backbone interact. energy: -1.049 local terms energy: -179.335164 where: bonds (distance) C4'-P energy: -58.762 bonds (distance) P-C4' energy: -45.664 flat angles C4'-P-C4' energy: -47.444 flat angles P-C4'-P energy: -32.973 tors. eta vs tors. theta energy: 5.507 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: 10 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1004.364324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.364324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.364324 (E_RNA) where: Base-Base interactions energy: -684.839 where: short stacking energy: -294.254 Base-Backbone interact. energy: 1.969 local terms energy: -321.494726 where: bonds (distance) C4'-P energy: -64.292 bonds (distance) P-C4' energy: -54.964 flat angles C4'-P-C4' energy: -65.083 flat angles P-C4'-P energy: -48.384 tors. eta vs tors. theta energy: -88.771 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: 2, replica: 9 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -967.788611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.788611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.788611 (E_RNA) where: Base-Base interactions energy: -653.681 where: short stacking energy: -303.575 Base-Backbone interact. energy: -2.357 local terms energy: -311.751100 where: bonds (distance) C4'-P energy: -46.341 bonds (distance) P-C4' energy: -66.806 flat angles C4'-P-C4' energy: -64.054 flat angles P-C4'-P energy: -52.125 tors. eta vs tors. theta energy: -82.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -914.513156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.513156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.513156 (E_RNA) where: Base-Base interactions energy: -607.405 where: short stacking energy: -280.561 Base-Backbone interact. energy: 5.155 local terms energy: -312.263443 where: bonds (distance) C4'-P energy: -51.939 bonds (distance) P-C4' energy: -57.418 flat angles C4'-P-C4' energy: -66.835 flat angles P-C4'-P energy: -53.907 tors. eta vs tors. theta energy: -82.165 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: 4, replica: 3 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -795.411618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.411618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.411618 (E_RNA) where: Base-Base interactions energy: -514.318 where: short stacking energy: -232.260 Base-Backbone interact. energy: 1.330 local terms energy: -282.424084 where: bonds (distance) C4'-P energy: -57.235 bonds (distance) P-C4' energy: -62.649 flat angles C4'-P-C4' energy: -68.065 flat angles P-C4'-P energy: -32.092 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: 5, replica: 6 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -878.446379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.446379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.446379 (E_RNA) where: Base-Base interactions energy: -590.603 where: short stacking energy: -260.138 Base-Backbone interact. energy: 1.058 local terms energy: -288.901435 where: bonds (distance) C4'-P energy: -52.491 bonds (distance) P-C4' energy: -60.536 flat angles C4'-P-C4' energy: -60.360 flat angles P-C4'-P energy: -39.509 tors. eta vs tors. theta energy: -76.005 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: 8 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -631.187742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.187742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.187742 (E_RNA) where: Base-Base interactions energy: -401.008 where: short stacking energy: -173.418 Base-Backbone interact. energy: -1.153 local terms energy: -229.026060 where: bonds (distance) C4'-P energy: -57.118 bonds (distance) P-C4' energy: -53.884 flat angles C4'-P-C4' energy: -59.483 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -33.047 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: 7, replica: 4 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -642.062540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.062540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.062540 (E_RNA) where: Base-Base interactions energy: -401.539 where: short stacking energy: -204.046 Base-Backbone interact. energy: 0.328 local terms energy: -240.851935 where: bonds (distance) C4'-P energy: -46.709 bonds (distance) P-C4' energy: -65.179 flat angles C4'-P-C4' energy: -49.904 flat angles P-C4'-P energy: -35.534 tors. eta vs tors. theta energy: -43.524 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: 2 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -597.529782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.529782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.529782 (E_RNA) where: Base-Base interactions energy: -363.265 where: short stacking energy: -183.113 Base-Backbone interact. energy: 0.181 local terms energy: -234.446702 where: bonds (distance) C4'-P energy: -59.263 bonds (distance) P-C4' energy: -43.804 flat angles C4'-P-C4' energy: -57.625 flat angles P-C4'-P energy: -36.383 tors. eta vs tors. theta energy: -37.371 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: 5 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -408.716034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.716034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.716034 (E_RNA) where: Base-Base interactions energy: -230.440 where: short stacking energy: -112.205 Base-Backbone interact. energy: -1.272 local terms energy: -177.003853 where: bonds (distance) C4'-P energy: -53.000 bonds (distance) P-C4' energy: -49.181 flat angles C4'-P-C4' energy: -53.870 flat angles P-C4'-P energy: -16.447 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: 10, replica: 7 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -248.518047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.518047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.518047 (E_RNA) where: Base-Base interactions energy: -93.970 where: short stacking energy: -64.935 Base-Backbone interact. energy: 0.569 local terms energy: -155.116399 where: bonds (distance) C4'-P energy: -53.795 bonds (distance) P-C4' energy: -63.189 flat angles C4'-P-C4' energy: -39.917 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: 20.332 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: 1, replica: 10 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -975.425552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.425552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.425552 (E_RNA) where: Base-Base interactions energy: -672.900 where: short stacking energy: -275.995 Base-Backbone interact. energy: -0.600 local terms energy: -301.924841 where: bonds (distance) C4'-P energy: -63.885 bonds (distance) P-C4' energy: -60.242 flat angles C4'-P-C4' energy: -59.593 flat angles P-C4'-P energy: -42.896 tors. eta vs tors. theta energy: -75.309 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: 2, replica: 9 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -1008.062212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.062212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.062212 (E_RNA) where: Base-Base interactions energy: -689.252 where: short stacking energy: -296.197 Base-Backbone interact. energy: -3.247 local terms energy: -315.563967 where: bonds (distance) C4'-P energy: -60.114 bonds (distance) P-C4' energy: -68.729 flat angles C4'-P-C4' energy: -65.113 flat angles P-C4'-P energy: -41.419 tors. eta vs tors. theta energy: -80.189 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: 3, replica: 1 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -900.644367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.644367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.644367 (E_RNA) where: Base-Base interactions energy: -602.728 where: short stacking energy: -267.344 Base-Backbone interact. energy: -1.231 local terms energy: -296.685444 where: bonds (distance) C4'-P energy: -55.318 bonds (distance) P-C4' energy: -68.499 flat angles C4'-P-C4' energy: -60.670 flat angles P-C4'-P energy: -30.044 tors. eta vs tors. theta energy: -82.155 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: 4, replica: 6 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -932.545362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.545362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.545362 (E_RNA) where: Base-Base interactions energy: -623.819 where: short stacking energy: -284.916 Base-Backbone interact. energy: -2.691 local terms energy: -306.034509 where: bonds (distance) C4'-P energy: -56.429 bonds (distance) P-C4' energy: -58.099 flat angles C4'-P-C4' energy: -68.803 flat angles P-C4'-P energy: -36.904 tors. eta vs tors. theta energy: -85.799 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: 3 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -808.825144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.825144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.825144 (E_RNA) where: Base-Base interactions energy: -554.659 where: short stacking energy: -256.997 Base-Backbone interact. energy: 3.429 local terms energy: -257.595136 where: bonds (distance) C4'-P energy: -53.784 bonds (distance) P-C4' energy: -52.084 flat angles C4'-P-C4' energy: -54.580 flat angles P-C4'-P energy: -31.850 tors. eta vs tors. theta energy: -65.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -697.087438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.087438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.087438 (E_RNA) where: Base-Base interactions energy: -446.691 where: short stacking energy: -231.773 Base-Backbone interact. energy: -1.165 local terms energy: -249.231231 where: bonds (distance) C4'-P energy: -47.062 bonds (distance) P-C4' energy: -47.003 flat angles C4'-P-C4' energy: -58.370 flat angles P-C4'-P energy: -32.602 tors. eta vs tors. theta energy: -64.194 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: 7, replica: 8 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -602.243059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.243059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.243059 (E_RNA) where: Base-Base interactions energy: -366.281 where: short stacking energy: -159.001 Base-Backbone interact. energy: -1.841 local terms energy: -234.120873 where: bonds (distance) C4'-P energy: -57.110 bonds (distance) P-C4' energy: -56.981 flat angles C4'-P-C4' energy: -58.694 flat angles P-C4'-P energy: -36.355 tors. eta vs tors. theta energy: -24.980 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: 8, replica: 2 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -629.066148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.066148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.066148 (E_RNA) where: Base-Base interactions energy: -414.454 where: short stacking energy: -167.093 Base-Backbone interact. energy: -2.297 local terms energy: -212.315026 where: bonds (distance) C4'-P energy: -49.899 bonds (distance) P-C4' energy: -38.643 flat angles C4'-P-C4' energy: -61.041 flat angles P-C4'-P energy: -32.514 tors. eta vs tors. theta energy: -30.218 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: 9, replica: 5 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -476.596756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.596756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.596756 (E_RNA) where: Base-Base interactions energy: -253.402 where: short stacking energy: -135.084 Base-Backbone interact. energy: -1.107 local terms energy: -222.087968 where: bonds (distance) C4'-P energy: -57.770 bonds (distance) P-C4' energy: -61.167 flat angles C4'-P-C4' energy: -54.623 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -24.083 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: 10, replica: 7 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -258.057959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.057959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.057959 (E_RNA) where: Base-Base interactions energy: -98.154 where: short stacking energy: -88.415 Base-Backbone interact. energy: 0.446 local terms energy: -160.350595 where: bonds (distance) C4'-P energy: -53.836 bonds (distance) P-C4' energy: -50.265 flat angles C4'-P-C4' energy: -41.316 flat angles P-C4'-P energy: -27.852 tors. eta vs tors. theta energy: 12.918 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: 1, replica: 9 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -987.744862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.744862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.744862 (E_RNA) where: Base-Base interactions energy: -683.376 where: short stacking energy: -297.983 Base-Backbone interact. energy: 0.452 local terms energy: -304.820354 where: bonds (distance) C4'-P energy: -59.242 bonds (distance) P-C4' energy: -59.566 flat angles C4'-P-C4' energy: -59.609 flat angles P-C4'-P energy: -41.088 tors. eta vs tors. theta energy: -85.315 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: 2, replica: 10 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -963.615472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.615472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.615472 (E_RNA) where: Base-Base interactions energy: -652.276 where: short stacking energy: -290.409 Base-Backbone interact. energy: -0.920 local terms energy: -310.419935 where: bonds (distance) C4'-P energy: -59.158 bonds (distance) P-C4' energy: -59.543 flat angles C4'-P-C4' energy: -66.816 flat angles P-C4'-P energy: -40.743 tors. eta vs tors. theta energy: -84.160 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: 3, replica: 6 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -925.756454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.756454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.756454 (E_RNA) where: Base-Base interactions energy: -605.613 where: short stacking energy: -279.946 Base-Backbone interact. energy: -0.454 local terms energy: -319.689317 where: bonds (distance) C4'-P energy: -58.795 bonds (distance) P-C4' energy: -61.382 flat angles C4'-P-C4' energy: -60.927 flat angles P-C4'-P energy: -49.770 tors. eta vs tors. theta energy: -88.814 Dist. restrs. and SS energy: 0.000 (S_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: 118 Temperature: 1.050000 Total energy: -897.445223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.445223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.445223 (E_RNA) where: Base-Base interactions energy: -604.589 where: short stacking energy: -267.383 Base-Backbone interact. energy: -2.039 local terms energy: -290.817024 where: bonds (distance) C4'-P energy: -47.782 bonds (distance) P-C4' energy: -53.298 flat angles C4'-P-C4' energy: -57.109 flat angles P-C4'-P energy: -46.369 tors. eta vs tors. theta energy: -86.258 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: 5, replica: 3 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -772.921723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.921723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.921723 (E_RNA) where: Base-Base interactions energy: -508.626 where: short stacking energy: -236.936 Base-Backbone interact. energy: 0.420 local terms energy: -264.715520 where: bonds (distance) C4'-P energy: -57.985 bonds (distance) P-C4' energy: -58.083 flat angles C4'-P-C4' energy: -62.172 flat angles P-C4'-P energy: -31.895 tors. eta vs tors. theta energy: -54.581 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: 6, replica: 4 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -670.119714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.119714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.119714 (E_RNA) where: Base-Base interactions energy: -419.118 where: short stacking energy: -204.803 Base-Backbone interact. energy: 3.642 local terms energy: -254.643945 where: bonds (distance) C4'-P energy: -59.837 bonds (distance) P-C4' energy: -59.181 flat angles C4'-P-C4' energy: -56.113 flat angles P-C4'-P energy: -34.779 tors. eta vs tors. theta energy: -44.735 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: 7, replica: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -599.741216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.741216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.741216 (E_RNA) where: Base-Base interactions energy: -383.113 where: short stacking energy: -180.791 Base-Backbone interact. energy: -1.116 local terms energy: -215.511910 where: bonds (distance) C4'-P energy: -54.161 bonds (distance) P-C4' energy: -48.561 flat angles C4'-P-C4' energy: -50.221 flat angles P-C4'-P energy: -33.465 tors. eta vs tors. theta energy: -29.104 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: 8 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -534.897364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.897364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.897364 (E_RNA) where: Base-Base interactions energy: -333.521 where: short stacking energy: -159.719 Base-Backbone interact. energy: 4.143 local terms energy: -205.519746 where: bonds (distance) C4'-P energy: -50.254 bonds (distance) P-C4' energy: -59.048 flat angles C4'-P-C4' energy: -51.482 flat angles P-C4'-P energy: -28.661 tors. eta vs tors. theta energy: -16.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -459.429513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.429513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.429513 (E_RNA) where: Base-Base interactions energy: -261.069 where: short stacking energy: -140.553 Base-Backbone interact. energy: 0.722 local terms energy: -199.082642 where: bonds (distance) C4'-P energy: -51.796 bonds (distance) P-C4' energy: -49.214 flat angles C4'-P-C4' energy: -55.338 flat angles P-C4'-P energy: -34.996 tors. eta vs tors. theta energy: -7.739 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: 10, replica: 7 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -272.609494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.609494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.609494 (E_RNA) where: Base-Base interactions energy: -110.160 where: short stacking energy: -83.624 Base-Backbone interact. energy: -0.165 local terms energy: -162.285112 where: bonds (distance) C4'-P energy: -43.671 bonds (distance) P-C4' energy: -48.053 flat angles C4'-P-C4' energy: -50.465 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: 1.221 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: 9 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -977.524605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.524605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.524605 (E_RNA) where: Base-Base interactions energy: -677.602 where: short stacking energy: -292.849 Base-Backbone interact. energy: -1.907 local terms energy: -298.015240 where: bonds (distance) C4'-P energy: -54.125 bonds (distance) P-C4' energy: -60.752 flat angles C4'-P-C4' energy: -62.718 flat angles P-C4'-P energy: -39.882 tors. eta vs tors. theta energy: -80.538 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: 10 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -965.109859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.109859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.109859 (E_RNA) where: Base-Base interactions energy: -642.336 where: short stacking energy: -279.313 Base-Backbone interact. energy: -1.462 local terms energy: -321.311677 where: bonds (distance) C4'-P energy: -66.572 bonds (distance) P-C4' energy: -62.506 flat angles C4'-P-C4' energy: -66.334 flat angles P-C4'-P energy: -44.765 tors. eta vs tors. theta energy: -81.134 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: 3, replica: 6 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -902.401758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.401758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.401758 (E_RNA) where: Base-Base interactions energy: -588.766 where: short stacking energy: -264.138 Base-Backbone interact. energy: -1.123 local terms energy: -312.512701 where: bonds (distance) C4'-P energy: -55.666 bonds (distance) P-C4' energy: -63.721 flat angles C4'-P-C4' energy: -68.862 flat angles P-C4'-P energy: -43.786 tors. eta vs tors. theta energy: -80.478 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: 4, replica: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -867.642511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.642511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.642511 (E_RNA) where: Base-Base interactions energy: -590.073 where: short stacking energy: -270.760 Base-Backbone interact. energy: 3.074 local terms energy: -280.644265 where: bonds (distance) C4'-P energy: -46.993 bonds (distance) P-C4' energy: -54.295 flat angles C4'-P-C4' energy: -60.127 flat angles P-C4'-P energy: -38.479 tors. eta vs tors. theta energy: -80.751 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: 5, replica: 3 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -757.995481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.995481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.995481 (E_RNA) where: Base-Base interactions energy: -493.045 where: short stacking energy: -222.183 Base-Backbone interact. energy: -2.917 local terms energy: -262.033942 where: bonds (distance) C4'-P energy: -55.318 bonds (distance) P-C4' energy: -51.732 flat angles C4'-P-C4' energy: -64.598 flat angles P-C4'-P energy: -32.437 tors. eta vs tors. theta energy: -57.949 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: 6, replica: 4 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -682.549683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.549683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.549683 (E_RNA) where: Base-Base interactions energy: -431.525 where: short stacking energy: -188.547 Base-Backbone interact. energy: 3.610 local terms energy: -254.634105 where: bonds (distance) C4'-P energy: -48.590 bonds (distance) P-C4' energy: -57.678 flat angles C4'-P-C4' energy: -63.539 flat angles P-C4'-P energy: -35.576 tors. eta vs tors. theta energy: -49.251 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: 7, replica: 2 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -590.171278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.171278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.171278 (E_RNA) where: Base-Base interactions energy: -353.451 where: short stacking energy: -170.950 Base-Backbone interact. energy: -1.984 local terms energy: -234.736033 where: bonds (distance) C4'-P energy: -47.013 bonds (distance) P-C4' energy: -59.119 flat angles C4'-P-C4' energy: -51.059 flat angles P-C4'-P energy: -42.832 tors. eta vs tors. theta energy: -34.713 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: 8, replica: 8 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -561.812169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.812169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.812169 (E_RNA) where: Base-Base interactions energy: -363.238 where: short stacking energy: -169.137 Base-Backbone interact. energy: 1.393 local terms energy: -199.967541 where: bonds (distance) C4'-P energy: -46.835 bonds (distance) P-C4' energy: -44.310 flat angles C4'-P-C4' energy: -53.049 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -33.465 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: 9, replica: 5 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -468.850291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.850291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.850291 (E_RNA) where: Base-Base interactions energy: -265.847 where: short stacking energy: -131.363 Base-Backbone interact. energy: 1.565 local terms energy: -204.568990 where: bonds (distance) C4'-P energy: -45.081 bonds (distance) P-C4' energy: -58.355 flat angles C4'-P-C4' energy: -43.507 flat angles P-C4'-P energy: -35.169 tors. eta vs tors. theta energy: -22.457 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: 10, replica: 7 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -255.881708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.881708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.881708 (E_RNA) where: Base-Base interactions energy: -96.671 where: short stacking energy: -75.655 Base-Backbone interact. energy: -0.017 local terms energy: -159.194309 where: bonds (distance) C4'-P energy: -51.947 bonds (distance) P-C4' energy: -56.175 flat angles C4'-P-C4' energy: -39.485 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: 6.890 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: 1, replica: 9 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -985.340423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.340423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.340423 (E_RNA) where: Base-Base interactions energy: -663.647 where: short stacking energy: -289.221 Base-Backbone interact. energy: -2.429 local terms energy: -319.264579 where: bonds (distance) C4'-P energy: -63.764 bonds (distance) P-C4' energy: -68.762 flat angles C4'-P-C4' energy: -66.537 flat angles P-C4'-P energy: -42.008 tors. eta vs tors. theta energy: -78.194 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: 2, replica: 10 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -942.251951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.251951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.251951 (E_RNA) where: Base-Base interactions energy: -646.282 where: short stacking energy: -266.187 Base-Backbone interact. energy: -0.709 local terms energy: -295.260962 where: bonds (distance) C4'-P energy: -43.667 bonds (distance) P-C4' energy: -61.549 flat angles C4'-P-C4' energy: -67.957 flat angles P-C4'-P energy: -46.122 tors. eta vs tors. theta energy: -75.967 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: 3, replica: 6 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -912.846360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.846360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.846360 (E_RNA) where: Base-Base interactions energy: -597.178 where: short stacking energy: -277.105 Base-Backbone interact. energy: -0.428 local terms energy: -315.239613 where: bonds (distance) C4'-P energy: -61.892 bonds (distance) P-C4' energy: -55.861 flat angles C4'-P-C4' energy: -62.163 flat angles P-C4'-P energy: -52.207 tors. eta vs tors. theta energy: -83.116 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: 4, replica: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -908.448031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.448031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.448031 (E_RNA) where: Base-Base interactions energy: -609.440 where: short stacking energy: -286.597 Base-Backbone interact. energy: -2.370 local terms energy: -296.638085 where: bonds (distance) C4'-P energy: -51.078 bonds (distance) P-C4' energy: -48.856 flat angles C4'-P-C4' energy: -69.912 flat angles P-C4'-P energy: -39.496 tors. eta vs tors. theta energy: -87.296 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: 5, replica: 3 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -790.913713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.913713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.913713 (E_RNA) where: Base-Base interactions energy: -525.655 where: short stacking energy: -241.554 Base-Backbone interact. energy: -0.849 local terms energy: -264.409212 where: bonds (distance) C4'-P energy: -57.520 bonds (distance) P-C4' energy: -56.464 flat angles C4'-P-C4' energy: -57.766 flat angles P-C4'-P energy: -30.801 tors. eta vs tors. theta energy: -61.858 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: 6, replica: 4 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -698.581542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.581542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.581542 (E_RNA) where: Base-Base interactions energy: -447.761 where: short stacking energy: -214.871 Base-Backbone interact. energy: 1.604 local terms energy: -252.424336 where: bonds (distance) C4'-P energy: -55.122 bonds (distance) P-C4' energy: -44.087 flat angles C4'-P-C4' energy: -61.131 flat angles P-C4'-P energy: -36.715 tors. eta vs tors. theta energy: -55.369 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: 8 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -634.482879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.482879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.482879 (E_RNA) where: Base-Base interactions energy: -414.399 where: short stacking energy: -176.524 Base-Backbone interact. energy: -0.574 local terms energy: -219.509676 where: bonds (distance) C4'-P energy: -56.158 bonds (distance) P-C4' energy: -51.836 flat angles C4'-P-C4' energy: -45.353 flat angles P-C4'-P energy: -31.930 tors. eta vs tors. theta energy: -34.233 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: 8, replica: 2 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -606.649488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.649488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.649488 (E_RNA) where: Base-Base interactions energy: -385.995 where: short stacking energy: -171.590 Base-Backbone interact. energy: -1.825 local terms energy: -218.828950 where: bonds (distance) C4'-P energy: -56.528 bonds (distance) P-C4' energy: -52.662 flat angles C4'-P-C4' energy: -40.447 flat angles P-C4'-P energy: -34.600 tors. eta vs tors. theta energy: -34.592 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: 9, replica: 5 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -471.840983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.840983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.840983 (E_RNA) where: Base-Base interactions energy: -277.470 where: short stacking energy: -145.545 Base-Backbone interact. energy: 0.918 local terms energy: -195.288539 where: bonds (distance) C4'-P energy: -42.269 bonds (distance) P-C4' energy: -55.419 flat angles C4'-P-C4' energy: -60.227 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -20.081 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: 10, replica: 7 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -267.138271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.138271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.138271 (E_RNA) where: Base-Base interactions energy: -91.370 where: short stacking energy: -66.863 Base-Backbone interact. energy: 0.284 local terms energy: -176.052437 where: bonds (distance) C4'-P energy: -54.080 bonds (distance) P-C4' energy: -55.749 flat angles C4'-P-C4' energy: -50.674 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: 6.486 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: 1, replica: 9 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1000.274567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.274567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.274567 (E_RNA) where: Base-Base interactions energy: -685.085 where: short stacking energy: -309.620 Base-Backbone interact. energy: -1.880 local terms energy: -313.309605 where: bonds (distance) C4'-P energy: -47.813 bonds (distance) P-C4' energy: -64.874 flat angles C4'-P-C4' energy: -67.263 flat angles P-C4'-P energy: -44.697 tors. eta vs tors. theta energy: -88.662 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: 10 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -973.486805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.486805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.486805 (E_RNA) where: Base-Base interactions energy: -667.411 where: short stacking energy: -283.327 Base-Backbone interact. energy: 2.214 local terms energy: -308.289743 where: bonds (distance) C4'-P energy: -55.807 bonds (distance) P-C4' energy: -61.720 flat angles C4'-P-C4' energy: -66.510 flat angles P-C4'-P energy: -43.766 tors. eta vs tors. theta energy: -80.488 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: 3, replica: 6 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -920.868006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.868006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.868006 (E_RNA) where: Base-Base interactions energy: -610.897 where: short stacking energy: -275.579 Base-Backbone interact. energy: -0.325 local terms energy: -309.645737 where: bonds (distance) C4'-P energy: -60.381 bonds (distance) P-C4' energy: -55.320 flat angles C4'-P-C4' energy: -60.546 flat angles P-C4'-P energy: -43.201 tors. eta vs tors. theta energy: -90.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -886.937769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.937769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.937769 (E_RNA) where: Base-Base interactions energy: -579.580 where: short stacking energy: -280.639 Base-Backbone interact. energy: -1.001 local terms energy: -306.356921 where: bonds (distance) C4'-P energy: -58.117 bonds (distance) P-C4' energy: -57.840 flat angles C4'-P-C4' energy: -66.135 flat angles P-C4'-P energy: -42.759 tors. eta vs tors. theta energy: -81.506 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: 5, replica: 3 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -757.299227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.299227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.299227 (E_RNA) where: Base-Base interactions energy: -489.146 where: short stacking energy: -228.673 Base-Backbone interact. energy: -1.657 local terms energy: -266.496197 where: bonds (distance) C4'-P energy: -50.981 bonds (distance) P-C4' energy: -56.178 flat angles C4'-P-C4' energy: -66.114 flat angles P-C4'-P energy: -43.898 tors. eta vs tors. theta energy: -49.326 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: 6, replica: 8 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -680.577484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.577484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.577484 (E_RNA) where: Base-Base interactions energy: -442.116 where: short stacking energy: -200.078 Base-Backbone interact. energy: -1.910 local terms energy: -236.552187 where: bonds (distance) C4'-P energy: -59.481 bonds (distance) P-C4' energy: -55.524 flat angles C4'-P-C4' energy: -45.901 flat angles P-C4'-P energy: -39.061 tors. eta vs tors. theta energy: -36.585 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: 7, replica: 4 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -662.503131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.503131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.503131 (E_RNA) where: Base-Base interactions energy: -416.852 where: short stacking energy: -192.453 Base-Backbone interact. energy: -1.671 local terms energy: -243.980749 where: bonds (distance) C4'-P energy: -54.542 bonds (distance) P-C4' energy: -53.175 flat angles C4'-P-C4' energy: -55.117 flat angles P-C4'-P energy: -36.949 tors. eta vs tors. theta energy: -44.197 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: 8, replica: 2 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -543.710087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.710087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.710087 (E_RNA) where: Base-Base interactions energy: -342.095 where: short stacking energy: -164.072 Base-Backbone interact. energy: -0.787 local terms energy: -200.828542 where: bonds (distance) C4'-P energy: -42.507 bonds (distance) P-C4' energy: -43.737 flat angles C4'-P-C4' energy: -55.202 flat angles P-C4'-P energy: -31.766 tors. eta vs tors. theta energy: -27.616 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: 9, replica: 5 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -414.317883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.317883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.317883 (E_RNA) where: Base-Base interactions energy: -219.887 where: short stacking energy: -132.023 Base-Backbone interact. energy: -2.028 local terms energy: -192.403003 where: bonds (distance) C4'-P energy: -54.112 bonds (distance) P-C4' energy: -61.576 flat angles C4'-P-C4' energy: -44.715 flat angles P-C4'-P energy: -9.153 tors. eta vs tors. theta energy: -22.848 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: 10, replica: 7 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -269.508122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.508122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.508122 (E_RNA) where: Base-Base interactions energy: -104.604 where: short stacking energy: -94.496 Base-Backbone interact. energy: -0.577 local terms energy: -164.327001 where: bonds (distance) C4'-P energy: -55.044 bonds (distance) P-C4' energy: -45.560 flat angles C4'-P-C4' energy: -44.443 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -4.561 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: 1, replica: 9 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1018.217656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.217656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.217656 (E_RNA) where: Base-Base interactions energy: -681.071 where: short stacking energy: -299.774 Base-Backbone interact. energy: -1.676 local terms energy: -335.471248 where: bonds (distance) C4'-P energy: -60.583 bonds (distance) P-C4' energy: -65.494 flat angles C4'-P-C4' energy: -70.699 flat angles P-C4'-P energy: -48.295 tors. eta vs tors. theta energy: -90.400 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: 2, replica: 10 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -950.544756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.544756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.544756 (E_RNA) where: Base-Base interactions energy: -642.602 where: short stacking energy: -278.960 Base-Backbone interact. energy: -2.369 local terms energy: -305.573884 where: bonds (distance) C4'-P energy: -54.658 bonds (distance) P-C4' energy: -57.272 flat angles C4'-P-C4' energy: -66.571 flat angles P-C4'-P energy: -48.361 tors. eta vs tors. theta energy: -78.712 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: 6 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -913.351572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.351572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.351572 (E_RNA) where: Base-Base interactions energy: -610.618 where: short stacking energy: -269.885 Base-Backbone interact. energy: 2.781 local terms energy: -305.514554 where: bonds (distance) C4'-P energy: -63.989 bonds (distance) P-C4' energy: -60.570 flat angles C4'-P-C4' energy: -67.880 flat angles P-C4'-P energy: -37.862 tors. eta vs tors. theta energy: -75.213 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: 122 Temperature: 1.050000 Total energy: -887.615786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.615786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.615786 (E_RNA) where: Base-Base interactions energy: -596.223 where: short stacking energy: -279.934 Base-Backbone interact. energy: -0.672 local terms energy: -290.720775 where: bonds (distance) C4'-P energy: -53.282 bonds (distance) P-C4' energy: -63.661 flat angles C4'-P-C4' energy: -56.030 flat angles P-C4'-P energy: -39.743 tors. eta vs tors. theta energy: -78.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -795.794287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.794287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.794287 (E_RNA) where: Base-Base interactions energy: -522.964 where: short stacking energy: -244.875 Base-Backbone interact. energy: -1.518 local terms energy: -271.311932 where: bonds (distance) C4'-P energy: -52.960 bonds (distance) P-C4' energy: -63.876 flat angles C4'-P-C4' energy: -59.429 flat angles P-C4'-P energy: -32.454 tors. eta vs tors. theta energy: -62.592 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: 8 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -690.547571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.547571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.547571 (E_RNA) where: Base-Base interactions energy: -453.284 where: short stacking energy: -194.252 Base-Backbone interact. energy: -1.427 local terms energy: -235.836294 where: bonds (distance) C4'-P energy: -50.890 bonds (distance) P-C4' energy: -53.396 flat angles C4'-P-C4' energy: -59.948 flat angles P-C4'-P energy: -33.183 tors. eta vs tors. theta energy: -38.420 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: 7, replica: 4 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -657.743184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.743184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.743184 (E_RNA) where: Base-Base interactions energy: -424.688 where: short stacking energy: -230.600 Base-Backbone interact. energy: 3.972 local terms energy: -237.027230 where: bonds (distance) C4'-P energy: -55.477 bonds (distance) P-C4' energy: -41.539 flat angles C4'-P-C4' energy: -57.654 flat angles P-C4'-P energy: -36.829 tors. eta vs tors. theta energy: -45.528 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: 8, replica: 2 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -533.539503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.539503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.539503 (E_RNA) where: Base-Base interactions energy: -329.281 where: short stacking energy: -154.876 Base-Backbone interact. energy: -1.144 local terms energy: -203.114880 where: bonds (distance) C4'-P energy: -47.968 bonds (distance) P-C4' energy: -64.138 flat angles C4'-P-C4' energy: -39.835 flat angles P-C4'-P energy: -29.203 tors. eta vs tors. theta energy: -21.971 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: 9, replica: 5 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -425.569394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.569394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.569394 (E_RNA) where: Base-Base interactions energy: -237.095 where: short stacking energy: -119.366 Base-Backbone interact. energy: 4.597 local terms energy: -193.071712 where: bonds (distance) C4'-P energy: -57.400 bonds (distance) P-C4' energy: -59.828 flat angles C4'-P-C4' energy: -44.116 flat angles P-C4'-P energy: -30.729 tors. eta vs tors. theta energy: -0.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -252.169172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.169172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.169172 (E_RNA) where: Base-Base interactions energy: -104.133 where: short stacking energy: -68.745 Base-Backbone interact. energy: 0.292 local terms energy: -148.327653 where: bonds (distance) C4'-P energy: -53.548 bonds (distance) P-C4' energy: -57.087 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: 12.456 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: 1, replica: 9 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1016.792841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.792841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.792841 (E_RNA) where: Base-Base interactions energy: -691.949 where: short stacking energy: -297.255 Base-Backbone interact. energy: 2.448 local terms energy: -327.291973 where: bonds (distance) C4'-P energy: -63.736 bonds (distance) P-C4' energy: -68.840 flat angles C4'-P-C4' energy: -64.785 flat angles P-C4'-P energy: -45.682 tors. eta vs tors. theta energy: -84.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -940.917646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.917646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.917646 (E_RNA) where: Base-Base interactions energy: -630.807 where: short stacking energy: -259.675 Base-Backbone interact. energy: -0.306 local terms energy: -309.804323 where: bonds (distance) C4'-P energy: -64.951 bonds (distance) P-C4' energy: -62.315 flat angles C4'-P-C4' energy: -62.168 flat angles P-C4'-P energy: -46.251 tors. eta vs tors. theta energy: -74.120 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: 3, replica: 6 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -901.322286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.322286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.322286 (E_RNA) where: Base-Base interactions energy: -613.928 where: short stacking energy: -282.831 Base-Backbone interact. energy: -1.735 local terms energy: -285.659359 where: bonds (distance) C4'-P energy: -52.810 bonds (distance) P-C4' energy: -66.848 flat angles C4'-P-C4' energy: -50.012 flat angles P-C4'-P energy: -39.730 tors. eta vs tors. theta energy: -76.259 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: 4, replica: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -880.568308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.568308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.568308 (E_RNA) where: Base-Base interactions energy: -589.932 where: short stacking energy: -278.210 Base-Backbone interact. energy: -0.970 local terms energy: -289.665608 where: bonds (distance) C4'-P energy: -56.249 bonds (distance) P-C4' energy: -50.278 flat angles C4'-P-C4' energy: -61.329 flat angles P-C4'-P energy: -47.489 tors. eta vs tors. theta energy: -74.320 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: 3 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -793.151563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.151563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.151563 (E_RNA) where: Base-Base interactions energy: -532.383 where: short stacking energy: -245.093 Base-Backbone interact. energy: -0.505 local terms energy: -260.263694 where: bonds (distance) C4'-P energy: -53.125 bonds (distance) P-C4' energy: -44.325 flat angles C4'-P-C4' energy: -58.066 flat angles P-C4'-P energy: -46.067 tors. eta vs tors. theta energy: -58.681 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: 6, replica: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -683.384217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.384217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.384217 (E_RNA) where: Base-Base interactions energy: -450.197 where: short stacking energy: -206.592 Base-Backbone interact. energy: -0.344 local terms energy: -232.843700 where: bonds (distance) C4'-P energy: -45.499 bonds (distance) P-C4' energy: -51.549 flat angles C4'-P-C4' energy: -51.891 flat angles P-C4'-P energy: -44.684 tors. eta vs tors. theta energy: -39.220 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: 7, replica: 4 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -661.499202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.499202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.499202 (E_RNA) where: Base-Base interactions energy: -395.546 where: short stacking energy: -186.055 Base-Backbone interact. energy: -0.709 local terms energy: -265.244143 where: bonds (distance) C4'-P energy: -60.585 bonds (distance) P-C4' energy: -60.487 flat angles C4'-P-C4' energy: -54.912 flat angles P-C4'-P energy: -40.251 tors. eta vs tors. theta energy: -49.009 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: 8, replica: 2 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -554.969097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.969097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.969097 (E_RNA) where: Base-Base interactions energy: -338.473 where: short stacking energy: -156.857 Base-Backbone interact. energy: 0.851 local terms energy: -217.346919 where: bonds (distance) C4'-P energy: -49.271 bonds (distance) P-C4' energy: -53.202 flat angles C4'-P-C4' energy: -53.569 flat angles P-C4'-P energy: -38.524 tors. eta vs tors. theta energy: -22.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -405.660853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.660853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.660853 (E_RNA) where: Base-Base interactions energy: -178.362 where: short stacking energy: -100.396 Base-Backbone interact. energy: -2.115 local terms energy: -225.184581 where: bonds (distance) C4'-P energy: -50.440 bonds (distance) P-C4' energy: -63.611 flat angles C4'-P-C4' energy: -57.171 flat angles P-C4'-P energy: -46.475 tors. eta vs tors. theta energy: -7.487 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: 10, replica: 7 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -266.852053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.852053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.852053 (E_RNA) where: Base-Base interactions energy: -113.997 where: short stacking energy: -81.501 Base-Backbone interact. energy: 3.877 local terms energy: -156.731430 where: bonds (distance) C4'-P energy: -45.193 bonds (distance) P-C4' energy: -52.480 flat angles C4'-P-C4' energy: -42.258 flat angles P-C4'-P energy: -28.651 tors. eta vs tors. theta energy: 11.850 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: 1, replica: 9 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -997.235897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.235897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.235897 (E_RNA) where: Base-Base interactions energy: -683.237 where: short stacking energy: -293.584 Base-Backbone interact. energy: -1.452 local terms energy: -312.546974 where: bonds (distance) C4'-P energy: -60.064 bonds (distance) P-C4' energy: -55.947 flat angles C4'-P-C4' energy: -72.754 flat angles P-C4'-P energy: -44.025 tors. eta vs tors. theta energy: -79.756 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: 2, replica: 10 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -968.707812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.707812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.707812 (E_RNA) where: Base-Base interactions energy: -662.609 where: short stacking energy: -283.261 Base-Backbone interact. energy: -2.241 local terms energy: -303.857660 where: bonds (distance) C4'-P energy: -56.473 bonds (distance) P-C4' energy: -66.178 flat angles C4'-P-C4' energy: -64.370 flat angles P-C4'-P energy: -39.964 tors. eta vs tors. theta energy: -76.873 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: 3, replica: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -911.326342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.326342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.326342 (E_RNA) where: Base-Base interactions energy: -608.085 where: short stacking energy: -281.017 Base-Backbone interact. energy: -1.016 local terms energy: -302.224656 where: bonds (distance) C4'-P energy: -60.993 bonds (distance) P-C4' energy: -64.475 flat angles C4'-P-C4' energy: -58.798 flat angles P-C4'-P energy: -33.140 tors. eta vs tors. theta energy: -84.819 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: 4, replica: 6 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -866.060928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.060928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.060928 (E_RNA) where: Base-Base interactions energy: -578.101 where: short stacking energy: -248.663 Base-Backbone interact. energy: -1.100 local terms energy: -286.860404 where: bonds (distance) C4'-P energy: -54.328 bonds (distance) P-C4' energy: -61.250 flat angles C4'-P-C4' energy: -63.323 flat angles P-C4'-P energy: -36.482 tors. eta vs tors. theta energy: -71.478 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: 5, replica: 3 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -772.994035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.994035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.994035 (E_RNA) where: Base-Base interactions energy: -517.305 where: short stacking energy: -230.513 Base-Backbone interact. energy: 0.328 local terms energy: -256.016794 where: bonds (distance) C4'-P energy: -49.968 bonds (distance) P-C4' energy: -55.002 flat angles C4'-P-C4' energy: -61.990 flat angles P-C4'-P energy: -35.278 tors. eta vs tors. theta energy: -53.779 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: 6, replica: 8 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -727.987371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.987371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.987371 (E_RNA) where: Base-Base interactions energy: -468.843 where: short stacking energy: -216.101 Base-Backbone interact. energy: -0.818 local terms energy: -258.325936 where: bonds (distance) C4'-P energy: -57.989 bonds (distance) P-C4' energy: -51.444 flat angles C4'-P-C4' energy: -51.347 flat angles P-C4'-P energy: -42.379 tors. eta vs tors. theta energy: -55.167 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: 7, replica: 4 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -647.043739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.043739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.043739 (E_RNA) where: Base-Base interactions energy: -420.970 where: short stacking energy: -194.803 Base-Backbone interact. energy: 4.422 local terms energy: -230.495996 where: bonds (distance) C4'-P energy: -45.549 bonds (distance) P-C4' energy: -59.814 flat angles C4'-P-C4' energy: -54.799 flat angles P-C4'-P energy: -36.174 tors. eta vs tors. theta energy: -34.159 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: 8, replica: 2 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -604.779817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.779817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.779817 (E_RNA) where: Base-Base interactions energy: -381.904 where: short stacking energy: -200.573 Base-Backbone interact. energy: -2.820 local terms energy: -220.055976 where: bonds (distance) C4'-P energy: -41.064 bonds (distance) P-C4' energy: -49.901 flat angles C4'-P-C4' energy: -58.050 flat angles P-C4'-P energy: -31.207 tors. eta vs tors. theta energy: -39.834 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: 9, replica: 5 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -396.489602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.489602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.489602 (E_RNA) where: Base-Base interactions energy: -226.731 where: short stacking energy: -104.584 Base-Backbone interact. energy: 2.317 local terms energy: -172.075839 where: bonds (distance) C4'-P energy: -45.525 bonds (distance) P-C4' energy: -51.915 flat angles C4'-P-C4' energy: -61.301 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: 9.635 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: 10, replica: 7 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -254.262439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.262439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.262439 (E_RNA) where: Base-Base interactions energy: -105.383 where: short stacking energy: -77.449 Base-Backbone interact. energy: -1.066 local terms energy: -147.813620 where: bonds (distance) C4'-P energy: -40.230 bonds (distance) P-C4' energy: -52.092 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -28.696 tors. eta vs tors. theta energy: 5.425 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: 1, replica: 9 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -985.588022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.588022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.588022 (E_RNA) where: Base-Base interactions energy: -663.680 where: short stacking energy: -290.852 Base-Backbone interact. energy: -4.770 local terms energy: -317.138377 where: bonds (distance) C4'-P energy: -56.972 bonds (distance) P-C4' energy: -53.724 flat angles C4'-P-C4' energy: -72.769 flat angles P-C4'-P energy: -49.794 tors. eta vs tors. theta energy: -83.879 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: 2, replica: 10 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -964.333525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.333525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.333525 (E_RNA) where: Base-Base interactions energy: -668.662 where: short stacking energy: -284.700 Base-Backbone interact. energy: -0.095 local terms energy: -295.577329 where: bonds (distance) C4'-P energy: -51.662 bonds (distance) P-C4' energy: -66.406 flat angles C4'-P-C4' energy: -65.924 flat angles P-C4'-P energy: -37.378 tors. eta vs tors. theta energy: -74.207 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: 3, replica: 1 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -907.266978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.266978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.266978 (E_RNA) where: Base-Base interactions energy: -606.028 where: short stacking energy: -284.661 Base-Backbone interact. energy: -1.011 local terms energy: -300.228381 where: bonds (distance) C4'-P energy: -58.485 bonds (distance) P-C4' energy: -53.613 flat angles C4'-P-C4' energy: -62.996 flat angles P-C4'-P energy: -41.996 tors. eta vs tors. theta energy: -83.140 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: 4, replica: 6 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -859.533470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.533470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.533470 (E_RNA) where: Base-Base interactions energy: -568.781 where: short stacking energy: -253.867 Base-Backbone interact. energy: -1.372 local terms energy: -289.381027 where: bonds (distance) C4'-P energy: -51.371 bonds (distance) P-C4' energy: -56.024 flat angles C4'-P-C4' energy: -70.128 flat angles P-C4'-P energy: -43.834 tors. eta vs tors. theta energy: -68.023 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: 5, replica: 3 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -808.737001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.737001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.737001 (E_RNA) where: Base-Base interactions energy: -541.842 where: short stacking energy: -237.164 Base-Backbone interact. energy: -1.633 local terms energy: -265.262395 where: bonds (distance) C4'-P energy: -42.475 bonds (distance) P-C4' energy: -55.598 flat angles C4'-P-C4' energy: -68.553 flat angles P-C4'-P energy: -38.566 tors. eta vs tors. theta energy: -60.069 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: 6, replica: 4 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -691.875588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.875588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.875588 (E_RNA) where: Base-Base interactions energy: -439.337 where: short stacking energy: -210.206 Base-Backbone interact. energy: -1.584 local terms energy: -250.954141 where: bonds (distance) C4'-P energy: -58.850 bonds (distance) P-C4' energy: -58.293 flat angles C4'-P-C4' energy: -53.923 flat angles P-C4'-P energy: -30.440 tors. eta vs tors. theta energy: -49.448 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: 8 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -704.972835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.972835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.972835 (E_RNA) where: Base-Base interactions energy: -463.738 where: short stacking energy: -205.040 Base-Backbone interact. energy: 0.572 local terms energy: -241.806454 where: bonds (distance) C4'-P energy: -56.548 bonds (distance) P-C4' energy: -52.735 flat angles C4'-P-C4' energy: -50.678 flat angles P-C4'-P energy: -35.561 tors. eta vs tors. theta energy: -46.284 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: 2 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -610.477675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.477675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.477675 (E_RNA) where: Base-Base interactions energy: -379.123 where: short stacking energy: -178.053 Base-Backbone interact. energy: 0.903 local terms energy: -232.256915 where: bonds (distance) C4'-P energy: -51.640 bonds (distance) P-C4' energy: -59.347 flat angles C4'-P-C4' energy: -49.443 flat angles P-C4'-P energy: -38.631 tors. eta vs tors. theta energy: -33.196 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: 9, replica: 5 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -401.086029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.086029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.086029 (E_RNA) where: Base-Base interactions energy: -203.438 where: short stacking energy: -116.043 Base-Backbone interact. energy: -2.588 local terms energy: -195.059836 where: bonds (distance) C4'-P energy: -45.668 bonds (distance) P-C4' energy: -58.843 flat angles C4'-P-C4' energy: -49.586 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -13.714 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: 10, replica: 7 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -278.066205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.066205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.066205 (E_RNA) where: Base-Base interactions energy: -93.428 where: short stacking energy: -86.442 Base-Backbone interact. energy: 4.088 local terms energy: -188.726329 where: bonds (distance) C4'-P energy: -60.689 bonds (distance) P-C4' energy: -60.146 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -30.400 tors. eta vs tors. theta energy: -4.489 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: 1, replica: 9 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -976.385071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.385071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.385071 (E_RNA) where: Base-Base interactions energy: -664.183 where: short stacking energy: -295.299 Base-Backbone interact. energy: 1.168 local terms energy: -313.369770 where: bonds (distance) C4'-P energy: -53.509 bonds (distance) P-C4' energy: -60.623 flat angles C4'-P-C4' energy: -70.207 flat angles P-C4'-P energy: -44.361 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: 2, replica: 10 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -988.791735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.791735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.791735 (E_RNA) where: Base-Base interactions energy: -688.698 where: short stacking energy: -291.124 Base-Backbone interact. energy: -0.106 local terms energy: -299.988069 where: bonds (distance) C4'-P energy: -59.692 bonds (distance) P-C4' energy: -57.477 flat angles C4'-P-C4' energy: -60.328 flat angles P-C4'-P energy: -45.302 tors. eta vs tors. theta energy: -77.189 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: 3, replica: 1 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -918.398488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.398488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.398488 (E_RNA) where: Base-Base interactions energy: -600.406 where: short stacking energy: -272.235 Base-Backbone interact. energy: -0.625 local terms energy: -317.368014 where: bonds (distance) C4'-P energy: -49.398 bonds (distance) P-C4' energy: -66.867 flat angles C4'-P-C4' energy: -66.010 flat angles P-C4'-P energy: -52.322 tors. eta vs tors. theta energy: -82.771 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: 4, replica: 6 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -911.716668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.716668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.716668 (E_RNA) where: Base-Base interactions energy: -603.186 where: short stacking energy: -281.319 Base-Backbone interact. energy: -0.654 local terms energy: -307.876184 where: bonds (distance) C4'-P energy: -52.405 bonds (distance) P-C4' energy: -53.863 flat angles C4'-P-C4' energy: -65.927 flat angles P-C4'-P energy: -40.616 tors. eta vs tors. theta energy: -95.065 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: 5, replica: 3 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -820.150853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.150853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.150853 (E_RNA) where: Base-Base interactions energy: -540.004 where: short stacking energy: -248.149 Base-Backbone interact. energy: -1.197 local terms energy: -278.949967 where: bonds (distance) C4'-P energy: -43.040 bonds (distance) P-C4' energy: -51.545 flat angles C4'-P-C4' energy: -65.058 flat angles P-C4'-P energy: -45.837 tors. eta vs tors. theta energy: -73.470 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: 4 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -689.788202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.788202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.788202 (E_RNA) where: Base-Base interactions energy: -431.641 where: short stacking energy: -216.333 Base-Backbone interact. energy: 0.174 local terms energy: -258.321066 where: bonds (distance) C4'-P energy: -56.810 bonds (distance) P-C4' energy: -39.290 flat angles C4'-P-C4' energy: -58.253 flat angles P-C4'-P energy: -36.685 tors. eta vs tors. theta energy: -67.282 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: 7, replica: 8 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -705.596090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.596090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.596090 (E_RNA) where: Base-Base interactions energy: -467.673 where: short stacking energy: -204.233 Base-Backbone interact. energy: -1.152 local terms energy: -236.770548 where: bonds (distance) C4'-P energy: -50.933 bonds (distance) P-C4' energy: -48.848 flat angles C4'-P-C4' energy: -46.318 flat angles P-C4'-P energy: -45.140 tors. eta vs tors. theta energy: -45.531 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: 8, replica: 2 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -574.928099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.928099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.928099 (E_RNA) where: Base-Base interactions energy: -351.996 where: short stacking energy: -161.687 Base-Backbone interact. energy: -0.913 local terms energy: -222.018763 where: bonds (distance) C4'-P energy: -44.608 bonds (distance) P-C4' energy: -56.428 flat angles C4'-P-C4' energy: -57.947 flat angles P-C4'-P energy: -34.009 tors. eta vs tors. theta energy: -29.027 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: 5 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -380.568894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.568894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.568894 (E_RNA) where: Base-Base interactions energy: -201.166 where: short stacking energy: -103.544 Base-Backbone interact. energy: 0.347 local terms energy: -179.749342 where: bonds (distance) C4'-P energy: -47.336 bonds (distance) P-C4' energy: -59.750 flat angles C4'-P-C4' energy: -38.546 flat angles P-C4'-P energy: -32.977 tors. eta vs tors. theta energy: -1.140 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: 10, replica: 7 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -246.463767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.463767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.463767 (E_RNA) where: Base-Base interactions energy: -69.744 where: short stacking energy: -64.177 Base-Backbone interact. energy: -0.649 local terms energy: -176.071336 where: bonds (distance) C4'-P energy: -47.551 bonds (distance) P-C4' energy: -55.891 flat angles C4'-P-C4' energy: -53.627 flat angles P-C4'-P energy: -33.858 tors. eta vs tors. theta energy: 14.856 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: 1, replica: 9 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -969.855545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.855545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.855545 (E_RNA) where: Base-Base interactions energy: -657.467 where: short stacking energy: -289.770 Base-Backbone interact. energy: -1.164 local terms energy: -311.224463 where: bonds (distance) C4'-P energy: -60.261 bonds (distance) P-C4' energy: -67.388 flat angles C4'-P-C4' energy: -68.961 flat angles P-C4'-P energy: -39.844 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: 2, replica: 10 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -980.054455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.054455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.054455 (E_RNA) where: Base-Base interactions energy: -657.693 where: short stacking energy: -287.628 Base-Backbone interact. energy: 0.109 local terms energy: -322.470805 where: bonds (distance) C4'-P energy: -58.244 bonds (distance) P-C4' energy: -67.204 flat angles C4'-P-C4' energy: -65.659 flat angles P-C4'-P energy: -48.292 tors. eta vs tors. theta energy: -83.071 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: 3, replica: 1 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -907.804057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.804057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.804057 (E_RNA) where: Base-Base interactions energy: -598.552 where: short stacking energy: -286.476 Base-Backbone interact. energy: -0.416 local terms energy: -308.836151 where: bonds (distance) C4'-P energy: -62.121 bonds (distance) P-C4' energy: -65.123 flat angles C4'-P-C4' energy: -61.706 flat angles P-C4'-P energy: -38.444 tors. eta vs tors. theta energy: -81.442 Dist. restrs. and SS energy: 0.000 (S_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: 127 Temperature: 1.050000 Total energy: -874.031455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.031455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.031455 (E_RNA) where: Base-Base interactions energy: -591.967 where: short stacking energy: -268.809 Base-Backbone interact. energy: 3.395 local terms energy: -285.459848 where: bonds (distance) C4'-P energy: -49.247 bonds (distance) P-C4' energy: -47.053 flat angles C4'-P-C4' energy: -65.724 flat angles P-C4'-P energy: -43.232 tors. eta vs tors. theta energy: -80.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -809.999760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.999760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.999760 (E_RNA) where: Base-Base interactions energy: -528.032 where: short stacking energy: -239.557 Base-Backbone interact. energy: -1.234 local terms energy: -280.733539 where: bonds (distance) C4'-P energy: -46.020 bonds (distance) P-C4' energy: -60.912 flat angles C4'-P-C4' energy: -58.543 flat angles P-C4'-P energy: -50.021 tors. eta vs tors. theta energy: -65.238 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: 6, replica: 4 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -684.342437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.342437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.342437 (E_RNA) where: Base-Base interactions energy: -435.560 where: short stacking energy: -211.019 Base-Backbone interact. energy: -1.265 local terms energy: -247.517500 where: bonds (distance) C4'-P energy: -45.747 bonds (distance) P-C4' energy: -56.139 flat angles C4'-P-C4' energy: -46.628 flat angles P-C4'-P energy: -43.049 tors. eta vs tors. theta energy: -55.954 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: 8 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -693.432441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.432441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.432441 (E_RNA) where: Base-Base interactions energy: -467.567 where: short stacking energy: -217.564 Base-Backbone interact. energy: -1.381 local terms energy: -224.484002 where: bonds (distance) C4'-P energy: -41.459 bonds (distance) P-C4' energy: -42.185 flat angles C4'-P-C4' energy: -42.923 flat angles P-C4'-P energy: -42.011 tors. eta vs tors. theta energy: -55.906 Dist. restrs. and SS energy: 0.000 (S_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: 127 Temperature: 1.250000 Total energy: -565.634269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.634269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.634269 (E_RNA) where: Base-Base interactions energy: -345.788 where: short stacking energy: -162.604 Base-Backbone interact. energy: 1.904 local terms energy: -221.749534 where: bonds (distance) C4'-P energy: -51.182 bonds (distance) P-C4' energy: -60.750 flat angles C4'-P-C4' energy: -53.427 flat angles P-C4'-P energy: -33.024 tors. eta vs tors. theta energy: -23.367 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: 9, replica: 5 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -382.816834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.816834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.816834 (E_RNA) where: Base-Base interactions energy: -215.104 where: short stacking energy: -117.836 Base-Backbone interact. energy: 0.616 local terms energy: -168.328789 where: bonds (distance) C4'-P energy: -44.802 bonds (distance) P-C4' energy: -46.325 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -34.443 tors. eta vs tors. theta energy: -8.991 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: 10, replica: 7 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -287.052991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.052991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.052991 (E_RNA) where: Base-Base interactions energy: -124.401 where: short stacking energy: -82.655 Base-Backbone interact. energy: 0.330 local terms energy: -162.982506 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -54.804 flat angles C4'-P-C4' energy: -36.922 flat angles P-C4'-P energy: -33.299 tors. eta vs tors. theta energy: 11.594 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: 1, replica: 10 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -1001.729653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.729653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.729653 (E_RNA) where: Base-Base interactions energy: -679.592 where: short stacking energy: -288.106 Base-Backbone interact. energy: -1.650 local terms energy: -320.487115 where: bonds (distance) C4'-P energy: -54.865 bonds (distance) P-C4' energy: -60.531 flat angles C4'-P-C4' energy: -69.825 flat angles P-C4'-P energy: -50.530 tors. eta vs tors. theta energy: -84.737 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: 2, replica: 9 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -968.159724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.159724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.159724 (E_RNA) where: Base-Base interactions energy: -646.105 where: short stacking energy: -295.475 Base-Backbone interact. energy: 1.912 local terms energy: -323.967098 where: bonds (distance) C4'-P energy: -62.700 bonds (distance) P-C4' energy: -64.762 flat angles C4'-P-C4' energy: -67.642 flat angles P-C4'-P energy: -44.783 tors. eta vs tors. theta energy: -84.080 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: 3, replica: 6 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -922.387460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.387460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.387460 (E_RNA) where: Base-Base interactions energy: -620.136 where: short stacking energy: -272.185 Base-Backbone interact. energy: -0.246 local terms energy: -302.006078 where: bonds (distance) C4'-P energy: -58.328 bonds (distance) P-C4' energy: -60.279 flat angles C4'-P-C4' energy: -64.270 flat angles P-C4'-P energy: -43.507 tors. eta vs tors. theta energy: -75.621 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: 4, replica: 1 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -912.943202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.943202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.943202 (E_RNA) where: Base-Base interactions energy: -602.100 where: short stacking energy: -271.121 Base-Backbone interact. energy: -0.884 local terms energy: -309.959046 where: bonds (distance) C4'-P energy: -59.431 bonds (distance) P-C4' energy: -58.358 flat angles C4'-P-C4' energy: -69.382 flat angles P-C4'-P energy: -43.120 tors. eta vs tors. theta energy: -79.668 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: 5, replica: 3 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -786.161612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.161612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.161612 (E_RNA) where: Base-Base interactions energy: -528.469 where: short stacking energy: -222.136 Base-Backbone interact. energy: -0.287 local terms energy: -257.405616 where: bonds (distance) C4'-P energy: -56.066 bonds (distance) P-C4' energy: -55.129 flat angles C4'-P-C4' energy: -59.193 flat angles P-C4'-P energy: -36.195 tors. eta vs tors. theta energy: -50.822 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: 6, replica: 4 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -706.025524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.025524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.025524 (E_RNA) where: Base-Base interactions energy: -436.662 where: short stacking energy: -208.947 Base-Backbone interact. energy: 0.380 local terms energy: -269.744059 where: bonds (distance) C4'-P energy: -55.316 bonds (distance) P-C4' energy: -57.000 flat angles C4'-P-C4' energy: -62.188 flat angles P-C4'-P energy: -39.934 tors. eta vs tors. theta energy: -55.306 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: 7, replica: 8 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -699.906310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.906310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.906310 (E_RNA) where: Base-Base interactions energy: -452.152 where: short stacking energy: -193.239 Base-Backbone interact. energy: -0.662 local terms energy: -247.092717 where: bonds (distance) C4'-P energy: -47.338 bonds (distance) P-C4' energy: -61.263 flat angles C4'-P-C4' energy: -63.352 flat angles P-C4'-P energy: -37.464 tors. eta vs tors. theta energy: -37.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -526.003695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.003695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.003695 (E_RNA) where: Base-Base interactions energy: -324.326 where: short stacking energy: -157.074 Base-Backbone interact. energy: -2.467 local terms energy: -199.210164 where: bonds (distance) C4'-P energy: -46.154 bonds (distance) P-C4' energy: -51.012 flat angles C4'-P-C4' energy: -41.442 flat angles P-C4'-P energy: -31.459 tors. eta vs tors. theta energy: -29.143 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: 5 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -416.924795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.924795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.924795 (E_RNA) where: Base-Base interactions energy: -219.563 where: short stacking energy: -109.345 Base-Backbone interact. energy: 2.410 local terms energy: -199.771769 where: bonds (distance) C4'-P energy: -44.751 bonds (distance) P-C4' energy: -58.344 flat angles C4'-P-C4' energy: -44.311 flat angles P-C4'-P energy: -35.292 tors. eta vs tors. theta energy: -17.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -257.086204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.086204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.086204 (E_RNA) where: Base-Base interactions energy: -87.086 where: short stacking energy: -70.931 Base-Backbone interact. energy: -0.715 local terms energy: -169.285633 where: bonds (distance) C4'-P energy: -58.147 bonds (distance) P-C4' energy: -48.082 flat angles C4'-P-C4' energy: -50.269 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: 10.623 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: 10 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -998.244165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.244165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.244165 (E_RNA) where: Base-Base interactions energy: -673.934 where: short stacking energy: -293.998 Base-Backbone interact. energy: -0.616 local terms energy: -323.694638 where: bonds (distance) C4'-P energy: -60.415 bonds (distance) P-C4' energy: -55.120 flat angles C4'-P-C4' energy: -77.767 flat angles P-C4'-P energy: -42.902 tors. eta vs tors. theta energy: -87.490 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: 2, replica: 6 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -980.310722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.310722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.310722 (E_RNA) where: Base-Base interactions energy: -639.238 where: short stacking energy: -306.365 Base-Backbone interact. energy: -0.168 local terms energy: -340.904559 where: bonds (distance) C4'-P energy: -61.517 bonds (distance) P-C4' energy: -68.573 flat angles C4'-P-C4' energy: -66.847 flat angles P-C4'-P energy: -48.673 tors. eta vs tors. theta energy: -95.295 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: 9 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -944.202278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.202278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.202278 (E_RNA) where: Base-Base interactions energy: -645.766 where: short stacking energy: -269.224 Base-Backbone interact. energy: -1.482 local terms energy: -296.954119 where: bonds (distance) C4'-P energy: -56.639 bonds (distance) P-C4' energy: -48.260 flat angles C4'-P-C4' energy: -78.636 flat angles P-C4'-P energy: -41.615 tors. eta vs tors. theta energy: -71.804 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: 4, replica: 1 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -882.083962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.083962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.083962 (E_RNA) where: Base-Base interactions energy: -576.123 where: short stacking energy: -274.955 Base-Backbone interact. energy: -0.827 local terms energy: -305.134656 where: bonds (distance) C4'-P energy: -52.410 bonds (distance) P-C4' energy: -64.746 flat angles C4'-P-C4' energy: -68.410 flat angles P-C4'-P energy: -40.872 tors. eta vs tors. theta energy: -78.697 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: 5, replica: 3 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -823.658421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.658421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.658421 (E_RNA) where: Base-Base interactions energy: -566.589 where: short stacking energy: -247.285 Base-Backbone interact. energy: -0.438 local terms energy: -256.630644 where: bonds (distance) C4'-P energy: -52.059 bonds (distance) P-C4' energy: -55.789 flat angles C4'-P-C4' energy: -55.983 flat angles P-C4'-P energy: -36.190 tors. eta vs tors. theta energy: -56.609 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: 6, replica: 8 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -755.713677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.713677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.713677 (E_RNA) where: Base-Base interactions energy: -506.680 where: short stacking energy: -241.558 Base-Backbone interact. energy: -1.697 local terms energy: -247.337426 where: bonds (distance) C4'-P energy: -47.787 bonds (distance) P-C4' energy: -46.045 flat angles C4'-P-C4' energy: -62.841 flat angles P-C4'-P energy: -37.381 tors. eta vs tors. theta energy: -53.283 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: 7, replica: 4 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -665.253511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.253511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.253511 (E_RNA) where: Base-Base interactions energy: -424.649 where: short stacking energy: -211.269 Base-Backbone interact. energy: -0.702 local terms energy: -239.902589 where: bonds (distance) C4'-P energy: -56.351 bonds (distance) P-C4' energy: -52.848 flat angles C4'-P-C4' energy: -56.384 flat angles P-C4'-P energy: -36.082 tors. eta vs tors. theta energy: -38.237 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: 8, replica: 2 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -514.502666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.502666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.502666 (E_RNA) where: Base-Base interactions energy: -300.766 where: short stacking energy: -143.876 Base-Backbone interact. energy: 3.304 local terms energy: -217.040969 where: bonds (distance) C4'-P energy: -50.056 bonds (distance) P-C4' energy: -53.610 flat angles C4'-P-C4' energy: -56.628 flat angles P-C4'-P energy: -34.337 tors. eta vs tors. theta energy: -22.410 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: 9, replica: 5 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -389.523944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.523944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.523944 (E_RNA) where: Base-Base interactions energy: -190.273 where: short stacking energy: -113.653 Base-Backbone interact. energy: -0.150 local terms energy: -199.100505 where: bonds (distance) C4'-P energy: -48.406 bonds (distance) P-C4' energy: -63.471 flat angles C4'-P-C4' energy: -44.517 flat angles P-C4'-P energy: -33.848 tors. eta vs tors. theta energy: -8.859 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: 10, replica: 7 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -249.838435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.838435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.838435 (E_RNA) where: Base-Base interactions energy: -105.744 where: short stacking energy: -54.775 Base-Backbone interact. energy: 0.031 local terms energy: -144.125401 where: bonds (distance) C4'-P energy: -44.738 bonds (distance) P-C4' energy: -43.170 flat angles C4'-P-C4' energy: -42.986 flat angles P-C4'-P energy: -27.615 tors. eta vs tors. theta energy: 14.383 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: 1, replica: 10 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -983.142758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.142758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.142758 (E_RNA) where: Base-Base interactions energy: -668.537 where: short stacking energy: -287.523 Base-Backbone interact. energy: -1.135 local terms energy: -313.470564 where: bonds (distance) C4'-P energy: -65.537 bonds (distance) P-C4' energy: -57.264 flat angles C4'-P-C4' energy: -65.304 flat angles P-C4'-P energy: -49.991 tors. eta vs tors. theta energy: -75.374 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: 2, replica: 6 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -962.713125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.713125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.713125 (E_RNA) where: Base-Base interactions energy: -660.643 where: short stacking energy: -308.528 Base-Backbone interact. energy: -0.428 local terms energy: -301.642316 where: bonds (distance) C4'-P energy: -49.917 bonds (distance) P-C4' energy: -59.122 flat angles C4'-P-C4' energy: -66.384 flat angles P-C4'-P energy: -34.684 tors. eta vs tors. theta energy: -91.535 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: 3, replica: 9 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -969.126915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.126915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.126915 (E_RNA) where: Base-Base interactions energy: -670.811 where: short stacking energy: -293.297 Base-Backbone interact. energy: -0.459 local terms energy: -297.857112 where: bonds (distance) C4'-P energy: -56.890 bonds (distance) P-C4' energy: -54.868 flat angles C4'-P-C4' energy: -66.535 flat angles P-C4'-P energy: -44.111 tors. eta vs tors. theta energy: -75.453 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: 4, replica: 1 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -858.282785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.282785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.282785 (E_RNA) where: Base-Base interactions energy: -574.936 where: short stacking energy: -256.175 Base-Backbone interact. energy: -0.434 local terms energy: -282.913167 where: bonds (distance) C4'-P energy: -57.098 bonds (distance) P-C4' energy: -57.372 flat angles C4'-P-C4' energy: -55.830 flat angles P-C4'-P energy: -47.217 tors. eta vs tors. theta energy: -65.396 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: 5, replica: 8 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -793.794382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.794382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.794382 (E_RNA) where: Base-Base interactions energy: -520.494 where: short stacking energy: -223.937 Base-Backbone interact. energy: -0.789 local terms energy: -272.511239 where: bonds (distance) C4'-P energy: -59.570 bonds (distance) P-C4' energy: -56.531 flat angles C4'-P-C4' energy: -61.695 flat angles P-C4'-P energy: -40.574 tors. eta vs tors. theta energy: -54.141 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: 6, replica: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -774.860516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.860516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.860516 (E_RNA) where: Base-Base interactions energy: -524.053 where: short stacking energy: -230.476 Base-Backbone interact. energy: -1.133 local terms energy: -249.673978 where: bonds (distance) C4'-P energy: -41.609 bonds (distance) P-C4' energy: -49.141 flat angles C4'-P-C4' energy: -65.037 flat angles P-C4'-P energy: -40.120 tors. eta vs tors. theta energy: -53.767 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: 7, replica: 4 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -643.463856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.463856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.463856 (E_RNA) where: Base-Base interactions energy: -404.454 where: short stacking energy: -194.528 Base-Backbone interact. energy: 1.738 local terms energy: -240.747792 where: bonds (distance) C4'-P energy: -51.920 bonds (distance) P-C4' energy: -57.003 flat angles C4'-P-C4' energy: -60.713 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -44.515 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: 2 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -472.782829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.782829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.782829 (E_RNA) where: Base-Base interactions energy: -273.114 where: short stacking energy: -123.957 Base-Backbone interact. energy: 1.936 local terms energy: -201.604909 where: bonds (distance) C4'-P energy: -61.595 bonds (distance) P-C4' energy: -54.636 flat angles C4'-P-C4' energy: -52.607 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -11.418 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: 9, replica: 5 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -397.238076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.238076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.238076 (E_RNA) where: Base-Base interactions energy: -206.346 where: short stacking energy: -130.546 Base-Backbone interact. energy: -0.328 local terms energy: -190.563609 where: bonds (distance) C4'-P energy: -40.309 bonds (distance) P-C4' energy: -53.670 flat angles C4'-P-C4' energy: -44.686 flat angles P-C4'-P energy: -36.396 tors. eta vs tors. theta energy: -15.503 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: 7 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -295.178121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.178121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.178121 (E_RNA) where: Base-Base interactions energy: -109.370 where: short stacking energy: -93.452 Base-Backbone interact. energy: -0.309 local terms energy: -185.499522 where: bonds (distance) C4'-P energy: -49.565 bonds (distance) P-C4' energy: -50.975 flat angles C4'-P-C4' energy: -44.843 flat angles P-C4'-P energy: -39.765 tors. eta vs tors. theta energy: -0.352 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: 1, replica: 10 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1004.251072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.251072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.251072 (E_RNA) where: Base-Base interactions energy: -680.056 where: short stacking energy: -297.614 Base-Backbone interact. energy: -1.064 local terms energy: -323.131459 where: bonds (distance) C4'-P energy: -62.794 bonds (distance) P-C4' energy: -63.422 flat angles C4'-P-C4' energy: -63.586 flat angles P-C4'-P energy: -45.687 tors. eta vs tors. theta energy: -87.643 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: 2, replica: 9 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -975.019176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.019176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.019176 (E_RNA) where: Base-Base interactions energy: -674.540 where: short stacking energy: -268.039 Base-Backbone interact. energy: 1.855 local terms energy: -302.334607 where: bonds (distance) C4'-P energy: -65.469 bonds (distance) P-C4' energy: -67.384 flat angles C4'-P-C4' energy: -57.080 flat angles P-C4'-P energy: -41.396 tors. eta vs tors. theta energy: -71.005 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: 3, replica: 6 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -933.552201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.552201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.552201 (E_RNA) where: Base-Base interactions energy: -633.435 where: short stacking energy: -291.502 Base-Backbone interact. energy: -0.427 local terms energy: -299.689855 where: bonds (distance) C4'-P energy: -49.182 bonds (distance) P-C4' energy: -54.030 flat angles C4'-P-C4' energy: -63.707 flat angles P-C4'-P energy: -45.647 tors. eta vs tors. theta energy: -87.124 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: 4, replica: 1 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -876.270130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.270130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.270130 (E_RNA) where: Base-Base interactions energy: -584.657 where: short stacking energy: -260.126 Base-Backbone interact. energy: -2.632 local terms energy: -288.980954 where: bonds (distance) C4'-P energy: -48.534 bonds (distance) P-C4' energy: -58.437 flat angles C4'-P-C4' energy: -71.051 flat angles P-C4'-P energy: -38.646 tors. eta vs tors. theta energy: -72.313 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: 5, replica: 8 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -805.445804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.445804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.445804 (E_RNA) where: Base-Base interactions energy: -549.223 where: short stacking energy: -228.544 Base-Backbone interact. energy: -2.730 local terms energy: -253.492770 where: bonds (distance) C4'-P energy: -57.064 bonds (distance) P-C4' energy: -60.714 flat angles C4'-P-C4' energy: -57.983 flat angles P-C4'-P energy: -29.299 tors. eta vs tors. theta energy: -48.432 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: 6, replica: 3 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -735.649799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.649799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.649799 (E_RNA) where: Base-Base interactions energy: -493.241 where: short stacking energy: -207.621 Base-Backbone interact. energy: 2.753 local terms energy: -245.162595 where: bonds (distance) C4'-P energy: -56.428 bonds (distance) P-C4' energy: -57.999 flat angles C4'-P-C4' energy: -50.967 flat angles P-C4'-P energy: -38.975 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: 7, replica: 4 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -661.099394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.099394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.099394 (E_RNA) where: Base-Base interactions energy: -420.705 where: short stacking energy: -192.242 Base-Backbone interact. energy: 2.751 local terms energy: -243.145318 where: bonds (distance) C4'-P energy: -51.371 bonds (distance) P-C4' energy: -50.444 flat angles C4'-P-C4' energy: -57.238 flat angles P-C4'-P energy: -44.544 tors. eta vs tors. theta energy: -39.548 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: 8, replica: 2 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -488.416371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.416371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.416371 (E_RNA) where: Base-Base interactions energy: -271.827 where: short stacking energy: -132.264 Base-Backbone interact. energy: -1.552 local terms energy: -215.036673 where: bonds (distance) C4'-P energy: -62.773 bonds (distance) P-C4' energy: -52.776 flat angles C4'-P-C4' energy: -49.445 flat angles P-C4'-P energy: -33.057 tors. eta vs tors. theta energy: -16.986 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: 9, replica: 5 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -421.839448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.839448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.839448 (E_RNA) where: Base-Base interactions energy: -223.396 where: short stacking energy: -132.324 Base-Backbone interact. energy: -0.214 local terms energy: -198.229060 where: bonds (distance) C4'-P energy: -46.075 bonds (distance) P-C4' energy: -51.942 flat angles C4'-P-C4' energy: -45.139 flat angles P-C4'-P energy: -34.524 tors. eta vs tors. theta energy: -20.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -270.801849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.801849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.801849 (E_RNA) where: Base-Base interactions energy: -101.301 where: short stacking energy: -73.182 Base-Backbone interact. energy: -0.858 local terms energy: -168.643672 where: bonds (distance) C4'-P energy: -47.675 bonds (distance) P-C4' energy: -52.195 flat angles C4'-P-C4' energy: -47.324 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: 1.471 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: 1, replica: 10 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1009.964114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.964114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.964114 (E_RNA) where: Base-Base interactions energy: -674.327 where: short stacking energy: -304.681 Base-Backbone interact. energy: -1.107 local terms energy: -334.529696 where: bonds (distance) C4'-P energy: -65.482 bonds (distance) P-C4' energy: -62.030 flat angles C4'-P-C4' energy: -65.801 flat angles P-C4'-P energy: -48.764 tors. eta vs tors. theta energy: -92.453 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: 132 Temperature: 0.950000 Total energy: -938.929779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.929779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.929779 (E_RNA) where: Base-Base interactions energy: -657.473 where: short stacking energy: -264.507 Base-Backbone interact. energy: -0.912 local terms energy: -280.544716 where: bonds (distance) C4'-P energy: -60.582 bonds (distance) P-C4' energy: -61.564 flat angles C4'-P-C4' energy: -58.492 flat angles P-C4'-P energy: -32.991 tors. eta vs tors. theta energy: -66.916 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: 6 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -935.103605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.103605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.103605 (E_RNA) where: Base-Base interactions energy: -609.190 where: short stacking energy: -273.745 Base-Backbone interact. energy: -1.001 local terms energy: -324.912420 where: bonds (distance) C4'-P energy: -66.512 bonds (distance) P-C4' energy: -62.120 flat angles C4'-P-C4' energy: -66.982 flat angles P-C4'-P energy: -47.046 tors. eta vs tors. theta energy: -82.253 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: 4, replica: 1 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -883.625914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.625914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.625914 (E_RNA) where: Base-Base interactions energy: -589.007 where: short stacking energy: -280.389 Base-Backbone interact. energy: -0.232 local terms energy: -294.386377 where: bonds (distance) C4'-P energy: -54.676 bonds (distance) P-C4' energy: -51.962 flat angles C4'-P-C4' energy: -64.870 flat angles P-C4'-P energy: -46.812 tors. eta vs tors. theta energy: -76.066 Dist. restrs. and SS energy: 0.000 (S_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: 132 Temperature: 1.100000 Total energy: -812.957132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.957132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.957132 (E_RNA) where: Base-Base interactions energy: -529.318 where: short stacking energy: -223.810 Base-Backbone interact. energy: -0.445 local terms energy: -283.194231 where: bonds (distance) C4'-P energy: -55.733 bonds (distance) P-C4' energy: -68.641 flat angles C4'-P-C4' energy: -58.856 flat angles P-C4'-P energy: -30.838 tors. eta vs tors. theta energy: -69.126 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: 6, replica: 3 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -778.312181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.312181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.312181 (E_RNA) where: Base-Base interactions energy: -502.827 where: short stacking energy: -227.105 Base-Backbone interact. energy: 1.175 local terms energy: -276.660297 where: bonds (distance) C4'-P energy: -60.703 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -64.635 flat angles P-C4'-P energy: -45.154 tors. eta vs tors. theta energy: -58.242 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: 7, replica: 4 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -653.927118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.927118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.927118 (E_RNA) where: Base-Base interactions energy: -417.585 where: short stacking energy: -190.791 Base-Backbone interact. energy: -1.026 local terms energy: -235.316592 where: bonds (distance) C4'-P energy: -56.945 bonds (distance) P-C4' energy: -59.251 flat angles C4'-P-C4' energy: -41.840 flat angles P-C4'-P energy: -30.479 tors. eta vs tors. theta energy: -46.802 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: 8, replica: 2 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -517.146509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.146509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.146509 (E_RNA) where: Base-Base interactions energy: -296.703 where: short stacking energy: -128.818 Base-Backbone interact. energy: -0.708 local terms energy: -219.735603 where: bonds (distance) C4'-P energy: -52.012 bonds (distance) P-C4' energy: -60.256 flat angles C4'-P-C4' energy: -60.012 flat angles P-C4'-P energy: -31.734 tors. eta vs tors. theta energy: -15.721 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: 5 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -403.971537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.971537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.971537 (E_RNA) where: Base-Base interactions energy: -211.643 where: short stacking energy: -114.319 Base-Backbone interact. energy: -0.966 local terms energy: -191.361877 where: bonds (distance) C4'-P energy: -50.231 bonds (distance) P-C4' energy: -54.251 flat angles C4'-P-C4' energy: -39.217 flat angles P-C4'-P energy: -35.187 tors. eta vs tors. theta energy: -12.477 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: 10, replica: 7 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -260.462229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.462229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.462229 (E_RNA) where: Base-Base interactions energy: -99.889 where: short stacking energy: -63.958 Base-Backbone interact. energy: -1.140 local terms energy: -159.433451 where: bonds (distance) C4'-P energy: -44.151 bonds (distance) P-C4' energy: -55.608 flat angles C4'-P-C4' energy: -42.693 flat angles P-C4'-P energy: -19.709 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: 1, replica: 10 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -1006.322521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.322521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.322521 (E_RNA) where: Base-Base interactions energy: -677.120 where: short stacking energy: -292.324 Base-Backbone interact. energy: 1.482 local terms energy: -330.685038 where: bonds (distance) C4'-P energy: -60.476 bonds (distance) P-C4' energy: -64.726 flat angles C4'-P-C4' energy: -66.020 flat angles P-C4'-P energy: -49.078 tors. eta vs tors. theta energy: -90.385 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: 2, replica: 9 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -963.590170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.590170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.590170 (E_RNA) where: Base-Base interactions energy: -667.415 where: short stacking energy: -302.499 Base-Backbone interact. energy: -1.465 local terms energy: -294.709695 where: bonds (distance) C4'-P energy: -63.663 bonds (distance) P-C4' energy: -43.816 flat angles C4'-P-C4' energy: -65.665 flat angles P-C4'-P energy: -44.772 tors. eta vs tors. theta energy: -76.793 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: 133 Temperature: 1.000000 Total energy: -955.344877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.344877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.344877 (E_RNA) where: Base-Base interactions energy: -634.146 where: short stacking energy: -288.663 Base-Backbone interact. energy: 0.107 local terms energy: -321.305163 where: bonds (distance) C4'-P energy: -64.705 bonds (distance) P-C4' energy: -50.844 flat angles C4'-P-C4' energy: -67.199 flat angles P-C4'-P energy: -48.168 tors. eta vs tors. theta energy: -90.389 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: 4, replica: 1 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -928.407600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.407600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.407600 (E_RNA) where: Base-Base interactions energy: -615.913 where: short stacking energy: -278.889 Base-Backbone interact. energy: -1.430 local terms energy: -311.064300 where: bonds (distance) C4'-P energy: -68.791 bonds (distance) P-C4' energy: -59.082 flat angles C4'-P-C4' energy: -65.566 flat angles P-C4'-P energy: -33.939 tors. eta vs tors. theta energy: -83.687 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: 5, replica: 8 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -820.377107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.377107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.377107 (E_RNA) where: Base-Base interactions energy: -550.465 where: short stacking energy: -239.691 Base-Backbone interact. energy: 5.315 local terms energy: -275.227643 where: bonds (distance) C4'-P energy: -51.175 bonds (distance) P-C4' energy: -57.711 flat angles C4'-P-C4' energy: -60.663 flat angles P-C4'-P energy: -37.564 tors. eta vs tors. theta energy: -68.114 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: 6, replica: 3 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -751.104539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.104539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.104539 (E_RNA) where: Base-Base interactions energy: -491.629 where: short stacking energy: -234.476 Base-Backbone interact. energy: -1.044 local terms energy: -258.432374 where: bonds (distance) C4'-P energy: -52.815 bonds (distance) P-C4' energy: -53.652 flat angles C4'-P-C4' energy: -57.180 flat angles P-C4'-P energy: -39.651 tors. eta vs tors. theta energy: -55.135 Dist. restrs. and SS energy: 0.000 (S_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: 133 Temperature: 1.200000 Total energy: -640.782362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.782362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.782362 (E_RNA) where: Base-Base interactions energy: -393.950 where: short stacking energy: -191.534 Base-Backbone interact. energy: -1.076 local terms energy: -245.756152 where: bonds (distance) C4'-P energy: -60.421 bonds (distance) P-C4' energy: -61.228 flat angles C4'-P-C4' energy: -59.948 flat angles P-C4'-P energy: -31.948 tors. eta vs tors. theta energy: -32.211 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: 2 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -518.670649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.670649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.670649 (E_RNA) where: Base-Base interactions energy: -317.516 where: short stacking energy: -162.484 Base-Backbone interact. energy: 0.553 local terms energy: -201.708253 where: bonds (distance) C4'-P energy: -57.436 bonds (distance) P-C4' energy: -46.859 flat angles C4'-P-C4' energy: -50.890 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -23.126 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: 5 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -359.904032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.904032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.904032 (E_RNA) where: Base-Base interactions energy: -179.127 where: short stacking energy: -93.727 Base-Backbone interact. energy: -0.923 local terms energy: -179.853856 where: bonds (distance) C4'-P energy: -50.103 bonds (distance) P-C4' energy: -59.989 flat angles C4'-P-C4' energy: -37.403 flat angles P-C4'-P energy: -30.268 tors. eta vs tors. theta energy: -2.091 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: 10, replica: 7 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -258.623107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.623107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.623107 (E_RNA) where: Base-Base interactions energy: -84.885 where: short stacking energy: -75.191 Base-Backbone interact. energy: 0.599 local terms energy: -174.336257 where: bonds (distance) C4'-P energy: -48.949 bonds (distance) P-C4' energy: -49.066 flat angles C4'-P-C4' energy: -59.220 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: 7.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -991.971957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.971957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.971957 (E_RNA) where: Base-Base interactions energy: -670.900 where: short stacking energy: -281.848 Base-Backbone interact. energy: -0.587 local terms energy: -320.485065 where: bonds (distance) C4'-P energy: -58.674 bonds (distance) P-C4' energy: -65.720 flat angles C4'-P-C4' energy: -70.140 flat angles P-C4'-P energy: -40.453 tors. eta vs tors. theta energy: -85.497 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: 2, replica: 9 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -948.507522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.507522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.507522 (E_RNA) where: Base-Base interactions energy: -632.664 where: short stacking energy: -283.167 Base-Backbone interact. energy: -1.060 local terms energy: -314.783329 where: bonds (distance) C4'-P energy: -57.821 bonds (distance) P-C4' energy: -60.013 flat angles C4'-P-C4' energy: -65.511 flat angles P-C4'-P energy: -49.005 tors. eta vs tors. theta energy: -82.433 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: 1 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -893.475221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.475221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.475221 (E_RNA) where: Base-Base interactions energy: -599.241 where: short stacking energy: -266.205 Base-Backbone interact. energy: -1.835 local terms energy: -292.399354 where: bonds (distance) C4'-P energy: -56.752 bonds (distance) P-C4' energy: -59.729 flat angles C4'-P-C4' energy: -67.704 flat angles P-C4'-P energy: -35.979 tors. eta vs tors. theta energy: -72.236 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: 4, replica: 6 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -947.359961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.359961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.359961 (E_RNA) where: Base-Base interactions energy: -628.504 where: short stacking energy: -280.729 Base-Backbone interact. energy: 0.143 local terms energy: -318.999243 where: bonds (distance) C4'-P energy: -58.407 bonds (distance) P-C4' energy: -58.071 flat angles C4'-P-C4' energy: -69.261 flat angles P-C4'-P energy: -43.183 tors. eta vs tors. theta energy: -90.077 Dist. restrs. and SS energy: 0.000 (S_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: 134 Temperature: 1.100000 Total energy: -830.775237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.775237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.775237 (E_RNA) where: Base-Base interactions energy: -562.575 where: short stacking energy: -236.133 Base-Backbone interact. energy: 0.340 local terms energy: -268.540284 where: bonds (distance) C4'-P energy: -50.162 bonds (distance) P-C4' energy: -49.952 flat angles C4'-P-C4' energy: -56.721 flat angles P-C4'-P energy: -44.950 tors. eta vs tors. theta energy: -66.756 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: 6, replica: 3 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -767.101488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.101488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.101488 (E_RNA) where: Base-Base interactions energy: -513.997 where: short stacking energy: -234.170 Base-Backbone interact. energy: 0.223 local terms energy: -253.327961 where: bonds (distance) C4'-P energy: -51.712 bonds (distance) P-C4' energy: -51.778 flat angles C4'-P-C4' energy: -53.806 flat angles P-C4'-P energy: -39.416 tors. eta vs tors. theta energy: -56.616 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: 7, replica: 4 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -604.968723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.968723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.968723 (E_RNA) where: Base-Base interactions energy: -387.262 where: short stacking energy: -177.002 Base-Backbone interact. energy: -1.499 local terms energy: -216.208074 where: bonds (distance) C4'-P energy: -54.430 bonds (distance) P-C4' energy: -57.062 flat angles C4'-P-C4' energy: -54.806 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -29.007 Dist. restrs. and SS energy: 0.000 (S_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: 134 Temperature: 1.250000 Total energy: -517.432268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.432268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.432268 (E_RNA) where: Base-Base interactions energy: -301.446 where: short stacking energy: -141.944 Base-Backbone interact. energy: 4.909 local terms energy: -220.895303 where: bonds (distance) C4'-P energy: -54.145 bonds (distance) P-C4' energy: -61.819 flat angles C4'-P-C4' energy: -50.240 flat angles P-C4'-P energy: -34.529 tors. eta vs tors. theta energy: -20.162 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: 9, replica: 5 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -394.873950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.873950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.873950 (E_RNA) where: Base-Base interactions energy: -200.950 where: short stacking energy: -105.278 Base-Backbone interact. energy: -2.458 local terms energy: -191.465922 where: bonds (distance) C4'-P energy: -48.362 bonds (distance) P-C4' energy: -49.429 flat angles C4'-P-C4' energy: -51.475 flat angles P-C4'-P energy: -28.361 tors. eta vs tors. theta energy: -13.838 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: 10, replica: 7 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -266.498101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.498101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.498101 (E_RNA) where: Base-Base interactions energy: -86.551 where: short stacking energy: -77.187 Base-Backbone interact. energy: 2.274 local terms energy: -182.221416 where: bonds (distance) C4'-P energy: -50.928 bonds (distance) P-C4' energy: -59.948 flat angles C4'-P-C4' energy: -43.775 flat angles P-C4'-P energy: -28.421 tors. eta vs tors. theta energy: 0.851 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: 1, replica: 10 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -997.037238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.037238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.037238 (E_RNA) where: Base-Base interactions energy: -673.345 where: short stacking energy: -305.149 Base-Backbone interact. energy: 0.771 local terms energy: -324.463506 where: bonds (distance) C4'-P energy: -55.116 bonds (distance) P-C4' energy: -60.837 flat angles C4'-P-C4' energy: -68.381 flat angles P-C4'-P energy: -47.874 tors. eta vs tors. theta energy: -92.255 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: 2, replica: 9 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -944.519596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.519596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.519596 (E_RNA) where: Base-Base interactions energy: -651.136 where: short stacking energy: -304.233 Base-Backbone interact. energy: -2.498 local terms energy: -290.885390 where: bonds (distance) C4'-P energy: -56.967 bonds (distance) P-C4' energy: -64.539 flat angles C4'-P-C4' energy: -57.265 flat angles P-C4'-P energy: -27.834 tors. eta vs tors. theta energy: -84.280 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: 3, replica: 1 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -897.734901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.734901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.734901 (E_RNA) where: Base-Base interactions energy: -593.219 where: short stacking energy: -282.954 Base-Backbone interact. energy: -2.590 local terms energy: -301.925972 where: bonds (distance) C4'-P energy: -54.605 bonds (distance) P-C4' energy: -67.540 flat angles C4'-P-C4' energy: -59.383 flat angles P-C4'-P energy: -42.576 tors. eta vs tors. theta energy: -77.821 Dist. restrs. and SS energy: 0.000 (S_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: 135 Temperature: 1.050000 Total energy: -939.329468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.329468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.329468 (E_RNA) where: Base-Base interactions energy: -630.821 where: short stacking energy: -274.131 Base-Backbone interact. energy: -0.686 local terms energy: -307.822556 where: bonds (distance) C4'-P energy: -61.480 bonds (distance) P-C4' energy: -45.671 flat angles C4'-P-C4' energy: -62.116 flat angles P-C4'-P energy: -45.819 tors. eta vs tors. theta energy: -92.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -811.117671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.117671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.117671 (E_RNA) where: Base-Base interactions energy: -546.030 where: short stacking energy: -218.490 Base-Backbone interact. energy: -1.806 local terms energy: -263.281403 where: bonds (distance) C4'-P energy: -57.186 bonds (distance) P-C4' energy: -58.687 flat angles C4'-P-C4' energy: -58.639 flat angles P-C4'-P energy: -34.758 tors. eta vs tors. theta energy: -54.012 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: 3 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -745.221733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.221733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.221733 (E_RNA) where: Base-Base interactions energy: -496.482 where: short stacking energy: -202.986 Base-Backbone interact. energy: -0.515 local terms energy: -248.224853 where: bonds (distance) C4'-P energy: -59.509 bonds (distance) P-C4' energy: -53.717 flat angles C4'-P-C4' energy: -53.287 flat angles P-C4'-P energy: -34.952 tors. eta vs tors. theta energy: -46.760 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: 4 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -575.191719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.191719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.191719 (E_RNA) where: Base-Base interactions energy: -358.774 where: short stacking energy: -168.715 Base-Backbone interact. energy: -0.933 local terms energy: -215.485376 where: bonds (distance) C4'-P energy: -51.481 bonds (distance) P-C4' energy: -60.969 flat angles C4'-P-C4' energy: -44.958 flat angles P-C4'-P energy: -33.698 tors. eta vs tors. theta energy: -24.379 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: 8, replica: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -521.909101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.909101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.909101 (E_RNA) where: Base-Base interactions energy: -304.829 where: short stacking energy: -151.819 Base-Backbone interact. energy: 3.639 local terms energy: -220.719259 where: bonds (distance) C4'-P energy: -36.076 bonds (distance) P-C4' energy: -62.543 flat angles C4'-P-C4' energy: -59.240 flat angles P-C4'-P energy: -43.086 tors. eta vs tors. theta energy: -19.773 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: 9, replica: 5 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -395.574246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.574246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.574246 (E_RNA) where: Base-Base interactions energy: -204.172 where: short stacking energy: -103.235 Base-Backbone interact. energy: 4.486 local terms energy: -195.888361 where: bonds (distance) C4'-P energy: -41.434 bonds (distance) P-C4' energy: -51.928 flat angles C4'-P-C4' energy: -52.547 flat angles P-C4'-P energy: -33.647 tors. eta vs tors. theta energy: -16.333 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: 10, replica: 7 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -270.472261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.472261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.472261 (E_RNA) where: Base-Base interactions energy: -110.327 where: short stacking energy: -72.948 Base-Backbone interact. energy: 0.353 local terms energy: -160.497956 where: bonds (distance) C4'-P energy: -53.935 bonds (distance) P-C4' energy: -61.289 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: 5.452 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: 1, replica: 10 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1003.618593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.618593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.618593 (E_RNA) where: Base-Base interactions energy: -658.820 where: short stacking energy: -299.067 Base-Backbone interact. energy: -3.209 local terms energy: -341.589198 where: bonds (distance) C4'-P energy: -65.200 bonds (distance) P-C4' energy: -66.662 flat angles C4'-P-C4' energy: -73.587 flat angles P-C4'-P energy: -47.738 tors. eta vs tors. theta energy: -88.402 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: 2, replica: 9 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -955.853406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.853406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.853406 (E_RNA) where: Base-Base interactions energy: -639.032 where: short stacking energy: -285.663 Base-Backbone interact. energy: -1.071 local terms energy: -315.750457 where: bonds (distance) C4'-P energy: -56.115 bonds (distance) P-C4' energy: -64.307 flat angles C4'-P-C4' energy: -70.410 flat angles P-C4'-P energy: -39.118 tors. eta vs tors. theta energy: -85.800 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: 3, replica: 6 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -957.767951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.767951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.767951 (E_RNA) where: Base-Base interactions energy: -627.988 where: short stacking energy: -284.292 Base-Backbone interact. energy: -1.481 local terms energy: -328.299139 where: bonds (distance) C4'-P energy: -61.617 bonds (distance) P-C4' energy: -62.770 flat angles C4'-P-C4' energy: -62.314 flat angles P-C4'-P energy: -46.620 tors. eta vs tors. theta energy: -94.977 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: 4, replica: 1 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -902.955749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.955749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.955749 (E_RNA) where: Base-Base interactions energy: -597.946 where: short stacking energy: -269.387 Base-Backbone interact. energy: -1.187 local terms energy: -303.823548 where: bonds (distance) C4'-P energy: -53.015 bonds (distance) P-C4' energy: -60.186 flat angles C4'-P-C4' energy: -68.573 flat angles P-C4'-P energy: -40.939 tors. eta vs tors. theta energy: -81.110 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: 5, replica: 8 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -806.466865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.466865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.466865 (E_RNA) where: Base-Base interactions energy: -547.889 where: short stacking energy: -206.825 Base-Backbone interact. energy: 0.634 local terms energy: -259.212784 where: bonds (distance) C4'-P energy: -53.940 bonds (distance) P-C4' energy: -54.191 flat angles C4'-P-C4' energy: -66.922 flat angles P-C4'-P energy: -32.796 tors. eta vs tors. theta energy: -51.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -759.914352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.914352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.914352 (E_RNA) where: Base-Base interactions energy: -487.512 where: short stacking energy: -217.026 Base-Backbone interact. energy: -0.427 local terms energy: -271.974636 where: bonds (distance) C4'-P energy: -56.484 bonds (distance) P-C4' energy: -53.115 flat angles C4'-P-C4' energy: -64.426 flat angles P-C4'-P energy: -31.772 tors. eta vs tors. theta energy: -66.177 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: 4 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -516.793523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.793523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.793523 (E_RNA) where: Base-Base interactions energy: -323.747 where: short stacking energy: -146.368 Base-Backbone interact. energy: -0.904 local terms energy: -192.141775 where: bonds (distance) C4'-P energy: -42.871 bonds (distance) P-C4' energy: -52.340 flat angles C4'-P-C4' energy: -53.477 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -22.369 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: 8, replica: 2 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -506.532523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.532523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.532523 (E_RNA) where: Base-Base interactions energy: -310.485 where: short stacking energy: -156.999 Base-Backbone interact. energy: 2.625 local terms energy: -198.672671 where: bonds (distance) C4'-P energy: -35.920 bonds (distance) P-C4' energy: -58.877 flat angles C4'-P-C4' energy: -46.196 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -32.396 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: 9, replica: 5 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -404.043239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.043239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.043239 (E_RNA) where: Base-Base interactions energy: -192.875 where: short stacking energy: -109.960 Base-Backbone interact. energy: -0.853 local terms energy: -210.315391 where: bonds (distance) C4'-P energy: -53.881 bonds (distance) P-C4' energy: -56.446 flat angles C4'-P-C4' energy: -54.554 flat angles P-C4'-P energy: -29.526 tors. eta vs tors. theta energy: -15.908 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: 10, replica: 7 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -244.821046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.821046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.821046 (E_RNA) where: Base-Base interactions energy: -86.173 where: short stacking energy: -75.096 Base-Backbone interact. energy: -0.426 local terms energy: -158.222010 where: bonds (distance) C4'-P energy: -57.269 bonds (distance) P-C4' energy: -48.481 flat angles C4'-P-C4' energy: -36.045 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: 7.830 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: 1, replica: 10 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1007.176243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.176243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.176243 (E_RNA) where: Base-Base interactions energy: -678.056 where: short stacking energy: -306.052 Base-Backbone interact. energy: -1.839 local terms energy: -327.281557 where: bonds (distance) C4'-P energy: -58.907 bonds (distance) P-C4' energy: -64.193 flat angles C4'-P-C4' energy: -67.594 flat angles P-C4'-P energy: -48.227 tors. eta vs tors. theta energy: -88.360 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: 6 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -982.873501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.873501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.873501 (E_RNA) where: Base-Base interactions energy: -648.283 where: short stacking energy: -285.124 Base-Backbone interact. energy: 0.126 local terms energy: -334.716052 where: bonds (distance) C4'-P energy: -59.828 bonds (distance) P-C4' energy: -59.421 flat angles C4'-P-C4' energy: -66.710 flat angles P-C4'-P energy: -51.548 tors. eta vs tors. theta energy: -97.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -928.233354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.233354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.233354 (E_RNA) where: Base-Base interactions energy: -633.154 where: short stacking energy: -271.856 Base-Backbone interact. energy: -2.370 local terms energy: -292.709550 where: bonds (distance) C4'-P energy: -55.394 bonds (distance) P-C4' energy: -56.741 flat angles C4'-P-C4' energy: -61.903 flat angles P-C4'-P energy: -43.553 tors. eta vs tors. theta energy: -75.118 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: 4, replica: 1 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -868.252652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.252652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.252652 (E_RNA) where: Base-Base interactions energy: -579.593 where: short stacking energy: -271.647 Base-Backbone interact. energy: 0.226 local terms energy: -288.885652 where: bonds (distance) C4'-P energy: -50.546 bonds (distance) P-C4' energy: -61.394 flat angles C4'-P-C4' energy: -61.500 flat angles P-C4'-P energy: -34.810 tors. eta vs tors. theta energy: -80.635 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: 8 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -802.450009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.450009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.450009 (E_RNA) where: Base-Base interactions energy: -521.530 where: short stacking energy: -224.796 Base-Backbone interact. energy: -0.023 local terms energy: -280.896999 where: bonds (distance) C4'-P energy: -43.833 bonds (distance) P-C4' energy: -73.691 flat angles C4'-P-C4' energy: -62.115 flat angles P-C4'-P energy: -37.209 tors. eta vs tors. theta energy: -64.050 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: 6, replica: 3 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -758.541108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.541108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.541108 (E_RNA) where: Base-Base interactions energy: -504.367 where: short stacking energy: -243.639 Base-Backbone interact. energy: -1.840 local terms energy: -252.333232 where: bonds (distance) C4'-P energy: -50.610 bonds (distance) P-C4' energy: -53.815 flat angles C4'-P-C4' energy: -57.317 flat angles P-C4'-P energy: -39.323 tors. eta vs tors. theta energy: -51.269 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: 7, replica: 4 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -514.687643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.687643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.687643 (E_RNA) where: Base-Base interactions energy: -291.417 where: short stacking energy: -141.076 Base-Backbone interact. energy: 0.370 local terms energy: -223.640088 where: bonds (distance) C4'-P energy: -53.982 bonds (distance) P-C4' energy: -58.190 flat angles C4'-P-C4' energy: -53.806 flat angles P-C4'-P energy: -43.368 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: 8, replica: 2 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -485.795903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.795903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.795903 (E_RNA) where: Base-Base interactions energy: -292.097 where: short stacking energy: -127.151 Base-Backbone interact. energy: -1.748 local terms energy: -191.951170 where: bonds (distance) C4'-P energy: -32.370 bonds (distance) P-C4' energy: -59.043 flat angles C4'-P-C4' energy: -49.488 flat angles P-C4'-P energy: -29.582 tors. eta vs tors. theta energy: -21.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -412.313213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.313213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.313213 (E_RNA) where: Base-Base interactions energy: -229.357 where: short stacking energy: -120.753 Base-Backbone interact. energy: -1.314 local terms energy: -181.642761 where: bonds (distance) C4'-P energy: -54.359 bonds (distance) P-C4' energy: -35.901 flat angles C4'-P-C4' energy: -46.416 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -21.133 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: 7 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -266.431716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.431716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.431716 (E_RNA) where: Base-Base interactions energy: -90.621 where: short stacking energy: -88.639 Base-Backbone interact. energy: -0.874 local terms energy: -174.936630 where: bonds (distance) C4'-P energy: -42.458 bonds (distance) P-C4' energy: -55.120 flat angles C4'-P-C4' energy: -45.683 flat angles P-C4'-P energy: -30.854 tors. eta vs tors. theta energy: -0.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1017.856575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.856575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.856575 (E_RNA) where: Base-Base interactions energy: -684.082 where: short stacking energy: -309.724 Base-Backbone interact. energy: -0.710 local terms energy: -333.065023 where: bonds (distance) C4'-P energy: -71.519 bonds (distance) P-C4' energy: -64.986 flat angles C4'-P-C4' energy: -71.319 flat angles P-C4'-P energy: -42.336 tors. eta vs tors. theta energy: -82.906 Dist. restrs. and SS energy: 0.000 (S_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: 138 Temperature: 0.950000 Total energy: -988.363233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.363233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.363233 (E_RNA) where: Base-Base interactions energy: -656.196 where: short stacking energy: -300.284 Base-Backbone interact. energy: 0.141 local terms energy: -332.307751 where: bonds (distance) C4'-P energy: -59.529 bonds (distance) P-C4' energy: -71.587 flat angles C4'-P-C4' energy: -72.551 flat angles P-C4'-P energy: -43.905 tors. eta vs tors. theta energy: -84.736 Dist. restrs. and SS energy: 0.000 (S_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: 138 Temperature: 1.000000 Total energy: -940.159963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.159963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.159963 (E_RNA) where: Base-Base interactions energy: -640.190 where: short stacking energy: -279.340 Base-Backbone interact. energy: 5.319 local terms energy: -305.289407 where: bonds (distance) C4'-P energy: -61.013 bonds (distance) P-C4' energy: -52.642 flat angles C4'-P-C4' energy: -63.084 flat angles P-C4'-P energy: -43.726 tors. eta vs tors. theta energy: -84.824 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: 4, replica: 1 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -899.602796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.602796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.602796 (E_RNA) where: Base-Base interactions energy: -606.720 where: short stacking energy: -267.963 Base-Backbone interact. energy: -0.678 local terms energy: -292.205161 where: bonds (distance) C4'-P energy: -59.173 bonds (distance) P-C4' energy: -57.274 flat angles C4'-P-C4' energy: -61.778 flat angles P-C4'-P energy: -36.870 tors. eta vs tors. theta energy: -77.111 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: 5, replica: 8 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -815.992233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.992233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.992233 (E_RNA) where: Base-Base interactions energy: -556.413 where: short stacking energy: -217.590 Base-Backbone interact. energy: 1.020 local terms energy: -260.599145 where: bonds (distance) C4'-P energy: -47.783 bonds (distance) P-C4' energy: -56.290 flat angles C4'-P-C4' energy: -62.090 flat angles P-C4'-P energy: -43.202 tors. eta vs tors. theta energy: -51.234 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: 6, replica: 3 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -758.480824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.480824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.480824 (E_RNA) where: Base-Base interactions energy: -481.680 where: short stacking energy: -236.545 Base-Backbone interact. energy: -1.196 local terms energy: -275.605217 where: bonds (distance) C4'-P energy: -54.524 bonds (distance) P-C4' energy: -63.742 flat angles C4'-P-C4' energy: -58.801 flat angles P-C4'-P energy: -38.842 tors. eta vs tors. theta energy: -59.696 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: 4 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -535.287921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.287921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.287921 (E_RNA) where: Base-Base interactions energy: -322.066 where: short stacking energy: -182.748 Base-Backbone interact. energy: 1.148 local terms energy: -214.369735 where: bonds (distance) C4'-P energy: -51.542 bonds (distance) P-C4' energy: -41.180 flat angles C4'-P-C4' energy: -56.375 flat angles P-C4'-P energy: -38.806 tors. eta vs tors. theta energy: -26.466 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: 8, replica: 2 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -473.134721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.134721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.134721 (E_RNA) where: Base-Base interactions energy: -266.459 where: short stacking energy: -133.677 Base-Backbone interact. energy: 0.164 local terms energy: -206.840130 where: bonds (distance) C4'-P energy: -44.704 bonds (distance) P-C4' energy: -65.475 flat angles C4'-P-C4' energy: -52.803 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -18.270 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: 9, replica: 5 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -388.511786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.511786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.511786 (E_RNA) where: Base-Base interactions energy: -217.144 where: short stacking energy: -100.789 Base-Backbone interact. energy: -2.430 local terms energy: -168.937814 where: bonds (distance) C4'-P energy: -45.590 bonds (distance) P-C4' energy: -49.470 flat angles C4'-P-C4' energy: -44.787 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -8.977 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: 10, replica: 7 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -264.348147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.348147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.348147 (E_RNA) where: Base-Base interactions energy: -104.887 where: short stacking energy: -78.843 Base-Backbone interact. energy: -0.994 local terms energy: -158.467315 where: bonds (distance) C4'-P energy: -53.499 bonds (distance) P-C4' energy: -48.408 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -30.233 tors. eta vs tors. theta energy: 7.428 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: 10 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -989.088779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.088779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.088779 (E_RNA) where: Base-Base interactions energy: -658.039 where: short stacking energy: -293.939 Base-Backbone interact. energy: -0.213 local terms energy: -330.836774 where: bonds (distance) C4'-P energy: -66.762 bonds (distance) P-C4' energy: -66.717 flat angles C4'-P-C4' energy: -71.149 flat angles P-C4'-P energy: -42.341 tors. eta vs tors. theta energy: -83.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -982.212610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.212610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.212610 (E_RNA) where: Base-Base interactions energy: -649.589 where: short stacking energy: -283.600 Base-Backbone interact. energy: 1.105 local terms energy: -333.729263 where: bonds (distance) C4'-P energy: -56.012 bonds (distance) P-C4' energy: -59.301 flat angles C4'-P-C4' energy: -74.099 flat angles P-C4'-P energy: -50.238 tors. eta vs tors. theta energy: -94.080 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: 3, replica: 9 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -933.621219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.621219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.621219 (E_RNA) where: Base-Base interactions energy: -640.515 where: short stacking energy: -281.659 Base-Backbone interact. energy: -0.382 local terms energy: -292.723846 where: bonds (distance) C4'-P energy: -52.879 bonds (distance) P-C4' energy: -60.926 flat angles C4'-P-C4' energy: -66.419 flat angles P-C4'-P energy: -37.453 tors. eta vs tors. theta energy: -75.045 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: 4, replica: 1 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -883.406454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.406454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.406454 (E_RNA) where: Base-Base interactions energy: -573.713 where: short stacking energy: -261.940 Base-Backbone interact. energy: 1.150 local terms energy: -310.843675 where: bonds (distance) C4'-P energy: -59.075 bonds (distance) P-C4' energy: -62.001 flat angles C4'-P-C4' energy: -65.242 flat angles P-C4'-P energy: -43.044 tors. eta vs tors. theta energy: -81.482 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: 5, replica: 8 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -799.325720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.325720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.325720 (E_RNA) where: Base-Base interactions energy: -520.198 where: short stacking energy: -224.452 Base-Backbone interact. energy: -1.498 local terms energy: -277.629485 where: bonds (distance) C4'-P energy: -49.608 bonds (distance) P-C4' energy: -64.452 flat angles C4'-P-C4' energy: -49.455 flat angles P-C4'-P energy: -44.420 tors. eta vs tors. theta energy: -69.695 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: 6, replica: 3 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -751.895356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.895356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.895356 (E_RNA) where: Base-Base interactions energy: -480.842 where: short stacking energy: -219.477 Base-Backbone interact. energy: -1.163 local terms energy: -269.890244 where: bonds (distance) C4'-P energy: -56.436 bonds (distance) P-C4' energy: -48.048 flat angles C4'-P-C4' energy: -67.557 flat angles P-C4'-P energy: -39.512 tors. eta vs tors. theta energy: -58.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -599.725339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.725339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.725339 (E_RNA) where: Base-Base interactions energy: -365.002 where: short stacking energy: -169.743 Base-Backbone interact. energy: -0.844 local terms energy: -233.879856 where: bonds (distance) C4'-P energy: -51.844 bonds (distance) P-C4' energy: -58.079 flat angles C4'-P-C4' energy: -61.016 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -38.762 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: 8, replica: 5 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -453.488072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.488072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.488072 (E_RNA) where: Base-Base interactions energy: -248.488 where: short stacking energy: -128.840 Base-Backbone interact. energy: 1.630 local terms energy: -206.629666 where: bonds (distance) C4'-P energy: -58.224 bonds (distance) P-C4' energy: -46.793 flat angles C4'-P-C4' energy: -48.784 flat angles P-C4'-P energy: -36.922 tors. eta vs tors. theta energy: -15.908 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: 9, replica: 2 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -472.431091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.431091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.431091 (E_RNA) where: Base-Base interactions energy: -260.620 where: short stacking energy: -131.915 Base-Backbone interact. energy: -0.770 local terms energy: -211.041544 where: bonds (distance) C4'-P energy: -58.326 bonds (distance) P-C4' energy: -48.741 flat angles C4'-P-C4' energy: -44.701 flat angles P-C4'-P energy: -29.966 tors. eta vs tors. theta energy: -29.307 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: 10, replica: 7 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -263.770219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.770219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.770219 (E_RNA) where: Base-Base interactions energy: -100.738 where: short stacking energy: -84.003 Base-Backbone interact. energy: -0.134 local terms energy: -162.897942 where: bonds (distance) C4'-P energy: -45.321 bonds (distance) P-C4' energy: -38.542 flat angles C4'-P-C4' energy: -48.240 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -6.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -983.270762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.270762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.270762 (E_RNA) where: Base-Base interactions energy: -661.809 where: short stacking energy: -293.497 Base-Backbone interact. energy: -0.984 local terms energy: -320.477426 where: bonds (distance) C4'-P energy: -63.650 bonds (distance) P-C4' energy: -55.258 flat angles C4'-P-C4' energy: -69.665 flat angles P-C4'-P energy: -47.576 tors. eta vs tors. theta energy: -84.329 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: 2, replica: 10 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -964.645367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.645367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.645367 (E_RNA) where: Base-Base interactions energy: -665.155 where: short stacking energy: -286.303 Base-Backbone interact. energy: -1.383 local terms energy: -298.107285 where: bonds (distance) C4'-P energy: -57.058 bonds (distance) P-C4' energy: -54.953 flat angles C4'-P-C4' energy: -64.785 flat angles P-C4'-P energy: -44.142 tors. eta vs tors. theta energy: -77.170 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: 3, replica: 9 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -922.309867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.309867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.309867 (E_RNA) where: Base-Base interactions energy: -605.493 where: short stacking energy: -272.724 Base-Backbone interact. energy: -2.800 local terms energy: -314.017090 where: bonds (distance) C4'-P energy: -60.127 bonds (distance) P-C4' energy: -63.433 flat angles C4'-P-C4' energy: -72.389 flat angles P-C4'-P energy: -40.511 tors. eta vs tors. theta energy: -77.556 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: 1 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -871.639078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.639078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.639078 (E_RNA) where: Base-Base interactions energy: -569.671 where: short stacking energy: -262.318 Base-Backbone interact. energy: -0.047 local terms energy: -301.921301 where: bonds (distance) C4'-P energy: -60.174 bonds (distance) P-C4' energy: -63.078 flat angles C4'-P-C4' energy: -61.218 flat angles P-C4'-P energy: -39.350 tors. eta vs tors. theta energy: -78.100 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: 5, replica: 3 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -772.262583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.262583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.262583 (E_RNA) where: Base-Base interactions energy: -506.557 where: short stacking energy: -228.799 Base-Backbone interact. energy: -2.256 local terms energy: -263.449657 where: bonds (distance) C4'-P energy: -48.760 bonds (distance) P-C4' energy: -52.386 flat angles C4'-P-C4' energy: -65.077 flat angles P-C4'-P energy: -44.736 tors. eta vs tors. theta energy: -52.491 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: 8 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -779.823143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.823143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.823143 (E_RNA) where: Base-Base interactions energy: -534.180 where: short stacking energy: -228.175 Base-Backbone interact. energy: -0.638 local terms energy: -245.005667 where: bonds (distance) C4'-P energy: -43.129 bonds (distance) P-C4' energy: -52.780 flat angles C4'-P-C4' energy: -56.277 flat angles P-C4'-P energy: -37.110 tors. eta vs tors. theta energy: -55.711 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: 7, replica: 4 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -617.328787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.328787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.328787 (E_RNA) where: Base-Base interactions energy: -380.228 where: short stacking energy: -187.726 Base-Backbone interact. energy: -0.804 local terms energy: -236.296601 where: bonds (distance) C4'-P energy: -48.930 bonds (distance) P-C4' energy: -51.282 flat angles C4'-P-C4' energy: -62.080 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -50.618 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: 8, replica: 5 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -407.190787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.190787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.190787 (E_RNA) where: Base-Base interactions energy: -219.135 where: short stacking energy: -133.501 Base-Backbone interact. energy: 0.126 local terms energy: -188.181310 where: bonds (distance) C4'-P energy: -40.727 bonds (distance) P-C4' energy: -57.791 flat angles C4'-P-C4' energy: -42.254 flat angles P-C4'-P energy: -30.341 tors. eta vs tors. theta energy: -17.068 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: 9, replica: 2 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -450.615380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.615380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.615380 (E_RNA) where: Base-Base interactions energy: -257.166 where: short stacking energy: -126.545 Base-Backbone interact. energy: -1.787 local terms energy: -191.661777 where: bonds (distance) C4'-P energy: -51.659 bonds (distance) P-C4' energy: -51.753 flat angles C4'-P-C4' energy: -46.112 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -14.519 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: 7 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -288.824488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.824488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.824488 (E_RNA) where: Base-Base interactions energy: -126.277 where: short stacking energy: -86.074 Base-Backbone interact. energy: -0.880 local terms energy: -161.668363 where: bonds (distance) C4'-P energy: -49.273 bonds (distance) P-C4' energy: -52.781 flat angles C4'-P-C4' energy: -40.103 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: 5.797 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: 1, replica: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -991.179375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.179375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.179375 (E_RNA) where: Base-Base interactions energy: -651.386 where: short stacking energy: -302.887 Base-Backbone interact. energy: -2.143 local terms energy: -337.651131 where: bonds (distance) C4'-P energy: -62.000 bonds (distance) P-C4' energy: -61.754 flat angles C4'-P-C4' energy: -77.011 flat angles P-C4'-P energy: -44.675 tors. eta vs tors. theta energy: -92.211 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: 10 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -958.111248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.111248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.111248 (E_RNA) where: Base-Base interactions energy: -651.951 where: short stacking energy: -281.987 Base-Backbone interact. energy: -1.338 local terms energy: -304.822387 where: bonds (distance) C4'-P energy: -64.652 bonds (distance) P-C4' energy: -57.472 flat angles C4'-P-C4' energy: -56.668 flat angles P-C4'-P energy: -40.199 tors. eta vs tors. theta energy: -85.831 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: 3, replica: 9 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -942.585042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.585042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.585042 (E_RNA) where: Base-Base interactions energy: -642.216 where: short stacking energy: -285.492 Base-Backbone interact. energy: 1.583 local terms energy: -301.952391 where: bonds (distance) C4'-P energy: -59.723 bonds (distance) P-C4' energy: -61.413 flat angles C4'-P-C4' energy: -65.171 flat angles P-C4'-P energy: -42.066 tors. eta vs tors. theta energy: -73.581 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: 4, replica: 1 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -875.083243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.083243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.083243 (E_RNA) where: Base-Base interactions energy: -573.102 where: short stacking energy: -271.490 Base-Backbone interact. energy: -0.861 local terms energy: -301.119296 where: bonds (distance) C4'-P energy: -58.308 bonds (distance) P-C4' energy: -64.295 flat angles C4'-P-C4' energy: -59.217 flat angles P-C4'-P energy: -45.528 tors. eta vs tors. theta energy: -73.771 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: 5, replica: 3 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -782.657083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.657083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.657083 (E_RNA) where: Base-Base interactions energy: -517.440 where: short stacking energy: -221.721 Base-Backbone interact. energy: -1.006 local terms energy: -264.211496 where: bonds (distance) C4'-P energy: -52.246 bonds (distance) P-C4' energy: -50.188 flat angles C4'-P-C4' energy: -57.051 flat angles P-C4'-P energy: -49.450 tors. eta vs tors. theta energy: -55.277 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: 6, replica: 8 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -760.634214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.634214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.634214 (E_RNA) where: Base-Base interactions energy: -512.473 where: short stacking energy: -212.025 Base-Backbone interact. energy: 1.355 local terms energy: -249.516058 where: bonds (distance) C4'-P energy: -49.579 bonds (distance) P-C4' energy: -52.753 flat angles C4'-P-C4' energy: -51.812 flat angles P-C4'-P energy: -43.638 tors. eta vs tors. theta energy: -51.735 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: 7, replica: 4 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -576.863565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.863565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.863565 (E_RNA) where: Base-Base interactions energy: -354.578 where: short stacking energy: -154.478 Base-Backbone interact. energy: -0.665 local terms energy: -221.619922 where: bonds (distance) C4'-P energy: -51.777 bonds (distance) P-C4' energy: -66.113 flat angles C4'-P-C4' energy: -45.730 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -34.424 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: 8, replica: 2 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -449.600491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.600491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.600491 (E_RNA) where: Base-Base interactions energy: -242.569 where: short stacking energy: -133.305 Base-Backbone interact. energy: 1.993 local terms energy: -209.023791 where: bonds (distance) C4'-P energy: -48.639 bonds (distance) P-C4' energy: -52.809 flat angles C4'-P-C4' energy: -46.771 flat angles P-C4'-P energy: -36.415 tors. eta vs tors. theta energy: -24.390 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: 9, replica: 5 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -387.719573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.719573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.719573 (E_RNA) where: Base-Base interactions energy: -197.487 where: short stacking energy: -96.927 Base-Backbone interact. energy: -3.150 local terms energy: -187.082558 where: bonds (distance) C4'-P energy: -45.935 bonds (distance) P-C4' energy: -49.929 flat angles C4'-P-C4' energy: -56.733 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -7.797 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: 10, replica: 7 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -260.363887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.363887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.363887 (E_RNA) where: Base-Base interactions energy: -96.024 where: short stacking energy: -85.815 Base-Backbone interact. energy: -0.398 local terms energy: -163.941818 where: bonds (distance) C4'-P energy: -52.742 bonds (distance) P-C4' energy: -55.068 flat angles C4'-P-C4' energy: -36.043 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -4.622 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: 1, replica: 6 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -989.721417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.721417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.721417 (E_RNA) where: Base-Base interactions energy: -650.476 where: short stacking energy: -308.861 Base-Backbone interact. energy: -2.084 local terms energy: -337.161687 where: bonds (distance) C4'-P energy: -63.181 bonds (distance) P-C4' energy: -58.887 flat angles C4'-P-C4' energy: -70.112 flat angles P-C4'-P energy: -46.947 tors. eta vs tors. theta energy: -98.034 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: 10 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -967.659198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.659198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.659198 (E_RNA) where: Base-Base interactions energy: -656.830 where: short stacking energy: -277.604 Base-Backbone interact. energy: -2.259 local terms energy: -308.570096 where: bonds (distance) C4'-P energy: -64.911 bonds (distance) P-C4' energy: -61.835 flat angles C4'-P-C4' energy: -64.517 flat angles P-C4'-P energy: -37.542 tors. eta vs tors. theta energy: -79.766 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: 3, replica: 9 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -938.471056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.471056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.471056 (E_RNA) where: Base-Base interactions energy: -634.004 where: short stacking energy: -283.401 Base-Backbone interact. energy: 1.214 local terms energy: -305.680464 where: bonds (distance) C4'-P energy: -62.374 bonds (distance) P-C4' energy: -53.479 flat angles C4'-P-C4' energy: -66.239 flat angles P-C4'-P energy: -42.905 tors. eta vs tors. theta energy: -80.683 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: 4, replica: 1 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -866.711394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.711394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.711394 (E_RNA) where: Base-Base interactions energy: -576.456 where: short stacking energy: -262.475 Base-Backbone interact. energy: -0.688 local terms energy: -289.566755 where: bonds (distance) C4'-P energy: -57.643 bonds (distance) P-C4' energy: -52.754 flat angles C4'-P-C4' energy: -58.683 flat angles P-C4'-P energy: -46.129 tors. eta vs tors. theta energy: -74.358 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: 3 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -774.475981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.475981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.475981 (E_RNA) where: Base-Base interactions energy: -525.176 where: short stacking energy: -249.806 Base-Backbone interact. energy: -0.805 local terms energy: -248.494721 where: bonds (distance) C4'-P energy: -51.295 bonds (distance) P-C4' energy: -61.186 flat angles C4'-P-C4' energy: -50.989 flat angles P-C4'-P energy: -35.771 tors. eta vs tors. theta energy: -49.253 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: 6, replica: 8 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -769.751670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.751670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.751670 (E_RNA) where: Base-Base interactions energy: -514.676 where: short stacking energy: -226.357 Base-Backbone interact. energy: -1.602 local terms energy: -253.473133 where: bonds (distance) C4'-P energy: -56.333 bonds (distance) P-C4' energy: -37.599 flat angles C4'-P-C4' energy: -55.288 flat angles P-C4'-P energy: -44.889 tors. eta vs tors. theta energy: -59.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -635.597909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.597909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.597909 (E_RNA) where: Base-Base interactions energy: -413.187 where: short stacking energy: -165.980 Base-Backbone interact. energy: 0.253 local terms energy: -222.664840 where: bonds (distance) C4'-P energy: -61.809 bonds (distance) P-C4' energy: -47.288 flat angles C4'-P-C4' energy: -49.889 flat angles P-C4'-P energy: -29.019 tors. eta vs tors. theta energy: -34.660 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: 8, replica: 2 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -457.665370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.665370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.665370 (E_RNA) where: Base-Base interactions energy: -252.226 where: short stacking energy: -146.522 Base-Backbone interact. energy: -0.230 local terms energy: -205.209317 where: bonds (distance) C4'-P energy: -49.273 bonds (distance) P-C4' energy: -53.136 flat angles C4'-P-C4' energy: -48.215 flat angles P-C4'-P energy: -36.100 tors. eta vs tors. theta energy: -18.485 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: 5 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -393.570994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.570994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.570994 (E_RNA) where: Base-Base interactions energy: -212.672 where: short stacking energy: -115.540 Base-Backbone interact. energy: -1.355 local terms energy: -179.543961 where: bonds (distance) C4'-P energy: -48.167 bonds (distance) P-C4' energy: -53.742 flat angles C4'-P-C4' energy: -37.234 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -14.354 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: 7 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -251.847152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.847152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.847152 (E_RNA) where: Base-Base interactions energy: -84.815 where: short stacking energy: -74.894 Base-Backbone interact. energy: 1.997 local terms energy: -169.029061 where: bonds (distance) C4'-P energy: -45.397 bonds (distance) P-C4' energy: -59.937 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -2.255 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: 1, replica: 6 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1014.703976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.703976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.703976 (E_RNA) where: Base-Base interactions energy: -681.327 where: short stacking energy: -324.525 Base-Backbone interact. energy: -1.324 local terms energy: -332.052453 where: bonds (distance) C4'-P energy: -57.995 bonds (distance) P-C4' energy: -59.039 flat angles C4'-P-C4' energy: -69.913 flat angles P-C4'-P energy: -45.149 tors. eta vs tors. theta energy: -99.956 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: 2, replica: 10 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -962.495449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.495449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.495449 (E_RNA) where: Base-Base interactions energy: -641.331 where: short stacking energy: -278.442 Base-Backbone interact. energy: -1.276 local terms energy: -319.888550 where: bonds (distance) C4'-P energy: -64.264 bonds (distance) P-C4' energy: -67.239 flat angles C4'-P-C4' energy: -69.140 flat angles P-C4'-P energy: -46.628 tors. eta vs tors. theta energy: -72.618 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: 3, replica: 9 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -915.526106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.526106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.526106 (E_RNA) where: Base-Base interactions energy: -617.617 where: short stacking energy: -278.421 Base-Backbone interact. energy: -1.300 local terms energy: -296.609283 where: bonds (distance) C4'-P energy: -49.366 bonds (distance) P-C4' energy: -64.909 flat angles C4'-P-C4' energy: -60.702 flat angles P-C4'-P energy: -41.953 tors. eta vs tors. theta energy: -79.680 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: 1 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -880.202392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.202392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.202392 (E_RNA) where: Base-Base interactions energy: -569.715 where: short stacking energy: -263.006 Base-Backbone interact. energy: -0.530 local terms energy: -309.957908 where: bonds (distance) C4'-P energy: -64.268 bonds (distance) P-C4' energy: -59.017 flat angles C4'-P-C4' energy: -66.915 flat angles P-C4'-P energy: -44.137 tors. eta vs tors. theta energy: -75.621 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: 5, replica: 3 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -830.337998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.337998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.337998 (E_RNA) where: Base-Base interactions energy: -552.075 where: short stacking energy: -251.903 Base-Backbone interact. energy: -1.813 local terms energy: -276.449671 where: bonds (distance) C4'-P energy: -53.800 bonds (distance) P-C4' energy: -46.771 flat angles C4'-P-C4' energy: -59.001 flat angles P-C4'-P energy: -40.958 tors. eta vs tors. theta energy: -75.920 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: 6, replica: 8 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -759.561099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.561099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.561099 (E_RNA) where: Base-Base interactions energy: -500.299 where: short stacking energy: -206.145 Base-Backbone interact. energy: -1.826 local terms energy: -257.436165 where: bonds (distance) C4'-P energy: -44.753 bonds (distance) P-C4' energy: -60.192 flat angles C4'-P-C4' energy: -60.900 flat angles P-C4'-P energy: -38.483 tors. eta vs tors. theta energy: -53.108 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: 7, replica: 4 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -654.690888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.690888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.690888 (E_RNA) where: Base-Base interactions energy: -414.176 where: short stacking energy: -183.316 Base-Backbone interact. energy: -1.183 local terms energy: -239.332055 where: bonds (distance) C4'-P energy: -49.831 bonds (distance) P-C4' energy: -67.670 flat angles C4'-P-C4' energy: -45.493 flat angles P-C4'-P energy: -41.242 tors. eta vs tors. theta energy: -35.097 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: 8, replica: 2 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -435.276873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.276873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.276873 (E_RNA) where: Base-Base interactions energy: -239.766 where: short stacking energy: -133.670 Base-Backbone interact. energy: 4.008 local terms energy: -199.518169 where: bonds (distance) C4'-P energy: -53.619 bonds (distance) P-C4' energy: -50.514 flat angles C4'-P-C4' energy: -47.721 flat angles P-C4'-P energy: -31.883 tors. eta vs tors. theta energy: -15.781 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: 9, replica: 5 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -385.131211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.131211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.131211 (E_RNA) where: Base-Base interactions energy: -199.852 where: short stacking energy: -108.960 Base-Backbone interact. energy: 0.451 local terms energy: -185.730608 where: bonds (distance) C4'-P energy: -54.167 bonds (distance) P-C4' energy: -59.079 flat angles C4'-P-C4' energy: -46.258 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -8.482 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: 10, replica: 7 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -239.722779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.722779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.722779 (E_RNA) where: Base-Base interactions energy: -98.539 where: short stacking energy: -81.920 Base-Backbone interact. energy: -1.656 local terms energy: -139.527667 where: bonds (distance) C4'-P energy: -38.060 bonds (distance) P-C4' energy: -53.960 flat angles C4'-P-C4' energy: -40.499 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: 5.325 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: 6 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1015.409665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.409665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.409665 (E_RNA) where: Base-Base interactions energy: -684.175 where: short stacking energy: -308.259 Base-Backbone interact. energy: 7.028 local terms energy: -338.262342 where: bonds (distance) C4'-P energy: -62.179 bonds (distance) P-C4' energy: -57.549 flat angles C4'-P-C4' energy: -65.906 flat angles P-C4'-P energy: -58.912 tors. eta vs tors. theta energy: -93.717 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: 2, replica: 10 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -982.619473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.619473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.619473 (E_RNA) where: Base-Base interactions energy: -666.322 where: short stacking energy: -281.060 Base-Backbone interact. energy: -1.452 local terms energy: -314.845335 where: bonds (distance) C4'-P energy: -64.101 bonds (distance) P-C4' energy: -61.337 flat angles C4'-P-C4' energy: -73.728 flat angles P-C4'-P energy: -35.636 tors. eta vs tors. theta energy: -80.043 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: 3, replica: 1 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -880.211684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.211684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.211684 (E_RNA) where: Base-Base interactions energy: -593.605 where: short stacking energy: -272.942 Base-Backbone interact. energy: 1.102 local terms energy: -287.708365 where: bonds (distance) C4'-P energy: -56.768 bonds (distance) P-C4' energy: -51.211 flat angles C4'-P-C4' energy: -65.687 flat angles P-C4'-P energy: -42.876 tors. eta vs tors. theta energy: -71.166 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: 4, replica: 9 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -889.544274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.544274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.544274 (E_RNA) where: Base-Base interactions energy: -598.104 where: short stacking energy: -267.888 Base-Backbone interact. energy: 0.636 local terms energy: -292.076611 where: bonds (distance) C4'-P energy: -47.617 bonds (distance) P-C4' energy: -63.699 flat angles C4'-P-C4' energy: -63.756 flat angles P-C4'-P energy: -41.520 tors. eta vs tors. theta energy: -75.484 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: 5, replica: 8 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -773.621544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.621544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.621544 (E_RNA) where: Base-Base interactions energy: -511.501 where: short stacking energy: -220.969 Base-Backbone interact. energy: -0.156 local terms energy: -261.964874 where: bonds (distance) C4'-P energy: -54.683 bonds (distance) P-C4' energy: -53.219 flat angles C4'-P-C4' energy: -69.522 flat angles P-C4'-P energy: -40.097 tors. eta vs tors. theta energy: -44.444 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: 6, replica: 3 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -735.640343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.640343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.640343 (E_RNA) where: Base-Base interactions energy: -486.380 where: short stacking energy: -227.877 Base-Backbone interact. energy: -1.285 local terms energy: -247.976107 where: bonds (distance) C4'-P energy: -44.914 bonds (distance) P-C4' energy: -59.675 flat angles C4'-P-C4' energy: -58.923 flat angles P-C4'-P energy: -28.197 tors. eta vs tors. theta energy: -56.268 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: 7, replica: 4 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -593.061993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.061993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.061993 (E_RNA) where: Base-Base interactions energy: -385.742 where: short stacking energy: -177.923 Base-Backbone interact. energy: -1.961 local terms energy: -205.359076 where: bonds (distance) C4'-P energy: -37.258 bonds (distance) P-C4' energy: -50.796 flat angles C4'-P-C4' energy: -44.027 flat angles P-C4'-P energy: -32.985 tors. eta vs tors. theta energy: -40.293 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: 8, replica: 2 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -438.230745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.230745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.230745 (E_RNA) where: Base-Base interactions energy: -227.623 where: short stacking energy: -137.381 Base-Backbone interact. energy: 0.090 local terms energy: -210.698319 where: bonds (distance) C4'-P energy: -45.415 bonds (distance) P-C4' energy: -56.871 flat angles C4'-P-C4' energy: -58.045 flat angles P-C4'-P energy: -34.529 tors. eta vs tors. theta energy: -15.840 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: 9, replica: 5 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -415.163942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.163942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.163942 (E_RNA) where: Base-Base interactions energy: -203.054 where: short stacking energy: -111.339 Base-Backbone interact. energy: -1.070 local terms energy: -211.039959 where: bonds (distance) C4'-P energy: -44.566 bonds (distance) P-C4' energy: -57.387 flat angles C4'-P-C4' energy: -56.596 flat angles P-C4'-P energy: -37.968 tors. eta vs tors. theta energy: -14.523 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: 7 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -270.783347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.783347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.783347 (E_RNA) where: Base-Base interactions energy: -99.714 where: short stacking energy: -85.929 Base-Backbone interact. energy: 0.463 local terms energy: -171.532530 where: bonds (distance) C4'-P energy: -60.638 bonds (distance) P-C4' energy: -48.139 flat angles C4'-P-C4' energy: -41.345 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: 4.931 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: 6 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1013.016364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.016364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.016364 (E_RNA) where: Base-Base interactions energy: -669.051 where: short stacking energy: -308.201 Base-Backbone interact. energy: -0.910 local terms energy: -343.055250 where: bonds (distance) C4'-P energy: -64.087 bonds (distance) P-C4' energy: -60.449 flat angles C4'-P-C4' energy: -74.874 flat angles P-C4'-P energy: -49.405 tors. eta vs tors. theta energy: -94.240 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: 10 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -974.271965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.271965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.271965 (E_RNA) where: Base-Base interactions energy: -653.530 where: short stacking energy: -284.192 Base-Backbone interact. energy: -1.550 local terms energy: -319.192376 where: bonds (distance) C4'-P energy: -60.909 bonds (distance) P-C4' energy: -63.884 flat angles C4'-P-C4' energy: -68.137 flat angles P-C4'-P energy: -38.984 tors. eta vs tors. theta energy: -87.278 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: 3, replica: 1 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -903.569240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.569240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.569240 (E_RNA) where: Base-Base interactions energy: -615.365 where: short stacking energy: -293.933 Base-Backbone interact. energy: 3.468 local terms energy: -291.672344 where: bonds (distance) C4'-P energy: -48.456 bonds (distance) P-C4' energy: -57.113 flat angles C4'-P-C4' energy: -62.625 flat angles P-C4'-P energy: -45.766 tors. eta vs tors. theta energy: -77.713 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: 4, replica: 9 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -894.869264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.869264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.869264 (E_RNA) where: Base-Base interactions energy: -615.962 where: short stacking energy: -261.790 Base-Backbone interact. energy: -4.302 local terms energy: -274.604969 where: bonds (distance) C4'-P energy: -51.552 bonds (distance) P-C4' energy: -47.504 flat angles C4'-P-C4' energy: -64.029 flat angles P-C4'-P energy: -37.858 tors. eta vs tors. theta energy: -73.662 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: 5, replica: 8 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -805.788475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.788475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.788475 (E_RNA) where: Base-Base interactions energy: -529.245 where: short stacking energy: -241.994 Base-Backbone interact. energy: 0.169 local terms energy: -276.712212 where: bonds (distance) C4'-P energy: -61.426 bonds (distance) P-C4' energy: -56.662 flat angles C4'-P-C4' energy: -54.341 flat angles P-C4'-P energy: -40.548 tors. eta vs tors. theta energy: -63.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -776.577214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.577214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.577214 (E_RNA) where: Base-Base interactions energy: -552.506 where: short stacking energy: -230.149 Base-Backbone interact. energy: 1.052 local terms energy: -225.123831 where: bonds (distance) C4'-P energy: -37.869 bonds (distance) P-C4' energy: -56.232 flat angles C4'-P-C4' energy: -43.081 flat angles P-C4'-P energy: -34.081 tors. eta vs tors. theta energy: -53.861 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: 4 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -607.414910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.414910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.414910 (E_RNA) where: Base-Base interactions energy: -367.343 where: short stacking energy: -168.419 Base-Backbone interact. energy: -1.545 local terms energy: -238.526579 where: bonds (distance) C4'-P energy: -52.019 bonds (distance) P-C4' energy: -59.571 flat angles C4'-P-C4' energy: -51.930 flat angles P-C4'-P energy: -37.477 tors. eta vs tors. theta energy: -37.529 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: 8, replica: 5 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -418.881131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.881131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.881131 (E_RNA) where: Base-Base interactions energy: -238.750 where: short stacking energy: -131.542 Base-Backbone interact. energy: -3.141 local terms energy: -176.989656 where: bonds (distance) C4'-P energy: -40.626 bonds (distance) P-C4' energy: -60.079 flat angles C4'-P-C4' energy: -46.067 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -9.613 Dist. restrs. and SS energy: 0.000 (S_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: 145 Temperature: 1.300000 Total energy: -396.571359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.571359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.571359 (E_RNA) where: Base-Base interactions energy: -203.478 where: short stacking energy: -115.060 Base-Backbone interact. energy: -1.981 local terms energy: -191.112270 where: bonds (distance) C4'-P energy: -53.241 bonds (distance) P-C4' energy: -56.706 flat angles C4'-P-C4' energy: -49.363 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -10.047 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: 10, replica: 7 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -264.783898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.783898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.783898 (E_RNA) where: Base-Base interactions energy: -108.068 where: short stacking energy: -93.032 Base-Backbone interact. energy: -0.075 local terms energy: -156.641095 where: bonds (distance) C4'-P energy: -40.705 bonds (distance) P-C4' energy: -51.050 flat angles C4'-P-C4' energy: -47.924 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: 7.059 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: 1, replica: 6 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1014.682055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.682055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.682055 (E_RNA) where: Base-Base interactions energy: -685.692 where: short stacking energy: -314.959 Base-Backbone interact. energy: 0.520 local terms energy: -329.510415 where: bonds (distance) C4'-P energy: -61.328 bonds (distance) P-C4' energy: -57.853 flat angles C4'-P-C4' energy: -72.538 flat angles P-C4'-P energy: -39.693 tors. eta vs tors. theta energy: -98.098 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: 2, replica: 10 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -975.294674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.294674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.294674 (E_RNA) where: Base-Base interactions energy: -655.307 where: short stacking energy: -276.114 Base-Backbone interact. energy: 2.026 local terms energy: -322.013280 where: bonds (distance) C4'-P energy: -65.005 bonds (distance) P-C4' energy: -66.330 flat angles C4'-P-C4' energy: -63.076 flat angles P-C4'-P energy: -38.779 tors. eta vs tors. theta energy: -88.823 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: 3, replica: 9 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -923.168945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.168945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.168945 (E_RNA) where: Base-Base interactions energy: -620.496 where: short stacking energy: -271.494 Base-Backbone interact. energy: -1.393 local terms energy: -301.279797 where: bonds (distance) C4'-P energy: -61.295 bonds (distance) P-C4' energy: -57.909 flat angles C4'-P-C4' energy: -63.566 flat angles P-C4'-P energy: -41.393 tors. eta vs tors. theta energy: -77.118 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: 4, replica: 1 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -882.728596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.728596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.728596 (E_RNA) where: Base-Base interactions energy: -581.623 where: short stacking energy: -257.283 Base-Backbone interact. energy: 2.159 local terms energy: -303.264013 where: bonds (distance) C4'-P energy: -56.314 bonds (distance) P-C4' energy: -64.025 flat angles C4'-P-C4' energy: -68.024 flat angles P-C4'-P energy: -44.433 tors. eta vs tors. theta energy: -70.469 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: 5, replica: 8 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -810.794943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.794943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.794943 (E_RNA) where: Base-Base interactions energy: -543.175 where: short stacking energy: -241.465 Base-Backbone interact. energy: -0.854 local terms energy: -266.765573 where: bonds (distance) C4'-P energy: -46.187 bonds (distance) P-C4' energy: -48.265 flat angles C4'-P-C4' energy: -65.391 flat angles P-C4'-P energy: -46.335 tors. eta vs tors. theta energy: -60.588 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: 3 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -764.851407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.851407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.851407 (E_RNA) where: Base-Base interactions energy: -512.250 where: short stacking energy: -206.333 Base-Backbone interact. energy: 0.554 local terms energy: -253.155615 where: bonds (distance) C4'-P energy: -52.963 bonds (distance) P-C4' energy: -68.298 flat angles C4'-P-C4' energy: -56.703 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -48.634 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: 4 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -622.589387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.589387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.589387 (E_RNA) where: Base-Base interactions energy: -377.552 where: short stacking energy: -176.024 Base-Backbone interact. energy: -0.738 local terms energy: -244.299823 where: bonds (distance) C4'-P energy: -50.369 bonds (distance) P-C4' energy: -57.129 flat angles C4'-P-C4' energy: -54.106 flat angles P-C4'-P energy: -45.464 tors. eta vs tors. theta energy: -37.231 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: 8, replica: 5 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -431.768896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.768896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.768896 (E_RNA) where: Base-Base interactions energy: -237.946 where: short stacking energy: -135.589 Base-Backbone interact. energy: -0.904 local terms energy: -192.918313 where: bonds (distance) C4'-P energy: -44.586 bonds (distance) P-C4' energy: -52.821 flat angles C4'-P-C4' energy: -46.405 flat angles P-C4'-P energy: -27.474 tors. eta vs tors. theta energy: -21.632 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: 2 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -420.849142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.849142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.849142 (E_RNA) where: Base-Base interactions energy: -251.947 where: short stacking energy: -123.653 Base-Backbone interact. energy: 1.400 local terms energy: -170.302413 where: bonds (distance) C4'-P energy: -44.076 bonds (distance) P-C4' energy: -52.890 flat angles C4'-P-C4' energy: -48.597 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -7.294 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: 10, replica: 7 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -264.817901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.817901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.817901 (E_RNA) where: Base-Base interactions energy: -89.514 where: short stacking energy: -85.821 Base-Backbone interact. energy: -0.743 local terms energy: -174.561170 where: bonds (distance) C4'-P energy: -39.815 bonds (distance) P-C4' energy: -49.414 flat angles C4'-P-C4' energy: -49.182 flat angles P-C4'-P energy: -30.051 tors. eta vs tors. theta energy: -6.100 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: 1, replica: 6 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1027.604340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.604340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.604340 (E_RNA) where: Base-Base interactions energy: -679.926 where: short stacking energy: -316.005 Base-Backbone interact. energy: -0.278 local terms energy: -347.399800 where: bonds (distance) C4'-P energy: -55.745 bonds (distance) P-C4' energy: -66.094 flat angles C4'-P-C4' energy: -68.242 flat angles P-C4'-P energy: -54.859 tors. eta vs tors. theta energy: -102.459 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: 2, replica: 10 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -963.566164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.566164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.566164 (E_RNA) where: Base-Base interactions energy: -669.620 where: short stacking energy: -275.841 Base-Backbone interact. energy: 4.032 local terms energy: -297.978012 where: bonds (distance) C4'-P energy: -52.843 bonds (distance) P-C4' energy: -54.941 flat angles C4'-P-C4' energy: -61.896 flat angles P-C4'-P energy: -47.721 tors. eta vs tors. theta energy: -80.576 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: 9 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -919.065019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.065019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.065019 (E_RNA) where: Base-Base interactions energy: -628.606 where: short stacking energy: -261.487 Base-Backbone interact. energy: -2.698 local terms energy: -287.760776 where: bonds (distance) C4'-P energy: -54.757 bonds (distance) P-C4' energy: -64.179 flat angles C4'-P-C4' energy: -59.372 flat angles P-C4'-P energy: -44.335 tors. eta vs tors. theta energy: -65.118 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: 4, replica: 8 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -835.610185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.610185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.610185 (E_RNA) where: Base-Base interactions energy: -554.788 where: short stacking energy: -239.779 Base-Backbone interact. energy: -0.183 local terms energy: -280.639227 where: bonds (distance) C4'-P energy: -52.014 bonds (distance) P-C4' energy: -64.327 flat angles C4'-P-C4' energy: -63.298 flat angles P-C4'-P energy: -38.276 tors. eta vs tors. theta energy: -62.725 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: 1 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -883.529733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.529733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.529733 (E_RNA) where: Base-Base interactions energy: -583.016 where: short stacking energy: -264.266 Base-Backbone interact. energy: 4.882 local terms energy: -305.395280 where: bonds (distance) C4'-P energy: -53.934 bonds (distance) P-C4' energy: -65.721 flat angles C4'-P-C4' energy: -67.230 flat angles P-C4'-P energy: -39.600 tors. eta vs tors. theta energy: -78.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -744.641799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.641799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.641799 (E_RNA) where: Base-Base interactions energy: -490.358 where: short stacking energy: -214.322 Base-Backbone interact. energy: 0.252 local terms energy: -254.535522 where: bonds (distance) C4'-P energy: -63.840 bonds (distance) P-C4' energy: -47.273 flat angles C4'-P-C4' energy: -53.267 flat angles P-C4'-P energy: -38.463 tors. eta vs tors. theta energy: -51.693 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: 7, replica: 4 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -602.454079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.454079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.454079 (E_RNA) where: Base-Base interactions energy: -351.984 where: short stacking energy: -167.714 Base-Backbone interact. energy: -1.375 local terms energy: -249.095146 where: bonds (distance) C4'-P energy: -60.165 bonds (distance) P-C4' energy: -57.512 flat angles C4'-P-C4' energy: -54.398 flat angles P-C4'-P energy: -40.900 tors. eta vs tors. theta energy: -36.121 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: 2 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -512.035876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.035876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.035876 (E_RNA) where: Base-Base interactions energy: -290.628 where: short stacking energy: -156.523 Base-Backbone interact. energy: 0.691 local terms energy: -222.098903 where: bonds (distance) C4'-P energy: -57.296 bonds (distance) P-C4' energy: -55.790 flat angles C4'-P-C4' energy: -54.725 flat angles P-C4'-P energy: -30.688 tors. eta vs tors. theta energy: -23.601 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: 9, replica: 5 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -389.843705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.843705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.843705 (E_RNA) where: Base-Base interactions energy: -220.263 where: short stacking energy: -137.529 Base-Backbone interact. energy: 1.465 local terms energy: -171.046619 where: bonds (distance) C4'-P energy: -31.192 bonds (distance) P-C4' energy: -45.285 flat angles C4'-P-C4' energy: -46.372 flat angles P-C4'-P energy: -34.342 tors. eta vs tors. theta energy: -13.855 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: 10, replica: 7 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -283.122887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.122887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.122887 (E_RNA) where: Base-Base interactions energy: -114.664 where: short stacking energy: -97.101 Base-Backbone interact. energy: -2.152 local terms energy: -166.307119 where: bonds (distance) C4'-P energy: -40.204 bonds (distance) P-C4' energy: -54.655 flat angles C4'-P-C4' energy: -45.866 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -2.306 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: 6 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1017.563030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.563030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.563030 (E_RNA) where: Base-Base interactions energy: -684.146 where: short stacking energy: -329.445 Base-Backbone interact. energy: -2.723 local terms energy: -330.694151 where: bonds (distance) C4'-P energy: -61.095 bonds (distance) P-C4' energy: -57.020 flat angles C4'-P-C4' energy: -67.661 flat angles P-C4'-P energy: -43.440 tors. eta vs tors. theta energy: -101.479 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: 2, replica: 10 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -931.589160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.589160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.589160 (E_RNA) where: Base-Base interactions energy: -631.173 where: short stacking energy: -260.823 Base-Backbone interact. energy: 0.487 local terms energy: -300.903854 where: bonds (distance) C4'-P energy: -61.356 bonds (distance) P-C4' energy: -62.154 flat angles C4'-P-C4' energy: -62.491 flat angles P-C4'-P energy: -41.935 tors. eta vs tors. theta energy: -72.968 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: 9 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -930.364844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.364844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.364844 (E_RNA) where: Base-Base interactions energy: -636.153 where: short stacking energy: -283.294 Base-Backbone interact. energy: -2.829 local terms energy: -291.382374 where: bonds (distance) C4'-P energy: -49.452 bonds (distance) P-C4' energy: -59.724 flat angles C4'-P-C4' energy: -61.650 flat angles P-C4'-P energy: -39.613 tors. eta vs tors. theta energy: -80.943 Dist. restrs. and SS energy: 0.000 (S_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: -825.193758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.193758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.193758 (E_RNA) where: Base-Base interactions energy: -543.169 where: short stacking energy: -233.500 Base-Backbone interact. energy: 0.166 local terms energy: -282.190714 where: bonds (distance) C4'-P energy: -50.619 bonds (distance) P-C4' energy: -64.556 flat angles C4'-P-C4' energy: -55.480 flat angles P-C4'-P energy: -45.148 tors. eta vs tors. theta energy: -66.388 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: 5, replica: 1 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -882.166315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.166315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.166315 (E_RNA) where: Base-Base interactions energy: -595.617 where: short stacking energy: -257.428 Base-Backbone interact. energy: -2.602 local terms energy: -283.947639 where: bonds (distance) C4'-P energy: -55.677 bonds (distance) P-C4' energy: -55.570 flat angles C4'-P-C4' energy: -58.259 flat angles P-C4'-P energy: -45.825 tors. eta vs tors. theta energy: -68.616 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: 3 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -780.387000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.387000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.387000 (E_RNA) where: Base-Base interactions energy: -508.918 where: short stacking energy: -244.475 Base-Backbone interact. energy: 0.961 local terms energy: -272.429927 where: bonds (distance) C4'-P energy: -56.459 bonds (distance) P-C4' energy: -56.970 flat angles C4'-P-C4' energy: -68.192 flat angles P-C4'-P energy: -33.097 tors. eta vs tors. theta energy: -57.713 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: 7, replica: 2 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -540.212484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.212484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.212484 (E_RNA) where: Base-Base interactions energy: -325.812 where: short stacking energy: -147.401 Base-Backbone interact. energy: 2.007 local terms energy: -216.407691 where: bonds (distance) C4'-P energy: -49.510 bonds (distance) P-C4' energy: -51.369 flat angles C4'-P-C4' energy: -58.055 flat angles P-C4'-P energy: -38.684 tors. eta vs tors. theta energy: -18.790 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: 8, replica: 4 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -543.117400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.117400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.117400 (E_RNA) where: Base-Base interactions energy: -324.029 where: short stacking energy: -155.338 Base-Backbone interact. energy: -0.106 local terms energy: -218.982742 where: bonds (distance) C4'-P energy: -44.982 bonds (distance) P-C4' energy: -55.134 flat angles C4'-P-C4' energy: -49.104 flat angles P-C4'-P energy: -40.321 tors. eta vs tors. theta energy: -29.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -401.164175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.164175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.164175 (E_RNA) where: Base-Base interactions energy: -218.153 where: short stacking energy: -117.813 Base-Backbone interact. energy: 1.240 local terms energy: -184.251373 where: bonds (distance) C4'-P energy: -52.357 bonds (distance) P-C4' energy: -50.777 flat angles C4'-P-C4' energy: -53.220 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -3.516 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: 10, replica: 7 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -269.627612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.627612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.627612 (E_RNA) where: Base-Base interactions energy: -96.031 where: short stacking energy: -83.445 Base-Backbone interact. energy: -0.144 local terms energy: -173.452791 where: bonds (distance) C4'-P energy: -41.570 bonds (distance) P-C4' energy: -55.745 flat angles C4'-P-C4' energy: -49.151 flat angles P-C4'-P energy: -29.378 tors. eta vs tors. theta energy: 2.391 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: 1, replica: 6 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1000.517941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.517941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.517941 (E_RNA) where: Base-Base interactions energy: -664.295 where: short stacking energy: -311.998 Base-Backbone interact. energy: -1.448 local terms energy: -334.774323 where: bonds (distance) C4'-P energy: -64.334 bonds (distance) P-C4' energy: -64.471 flat angles C4'-P-C4' energy: -66.029 flat angles P-C4'-P energy: -46.631 tors. eta vs tors. theta energy: -93.309 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: 2, replica: 10 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -941.284803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.284803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.284803 (E_RNA) where: Base-Base interactions energy: -649.078 where: short stacking energy: -281.569 Base-Backbone interact. energy: 0.014 local terms energy: -292.220649 where: bonds (distance) C4'-P energy: -59.726 bonds (distance) P-C4' energy: -61.211 flat angles C4'-P-C4' energy: -56.600 flat angles P-C4'-P energy: -33.372 tors. eta vs tors. theta energy: -81.312 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: 3, replica: 9 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -941.096594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.096594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.096594 (E_RNA) where: Base-Base interactions energy: -635.201 where: short stacking energy: -258.339 Base-Backbone interact. energy: -1.059 local terms energy: -304.835818 where: bonds (distance) C4'-P energy: -59.481 bonds (distance) P-C4' energy: -72.043 flat angles C4'-P-C4' energy: -63.342 flat angles P-C4'-P energy: -37.051 tors. eta vs tors. theta energy: -72.918 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: 4, replica: 1 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -876.974905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.974905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.974905 (E_RNA) where: Base-Base interactions energy: -586.033 where: short stacking energy: -261.496 Base-Backbone interact. energy: -1.253 local terms energy: -289.688345 where: bonds (distance) C4'-P energy: -53.819 bonds (distance) P-C4' energy: -63.482 flat angles C4'-P-C4' energy: -53.996 flat angles P-C4'-P energy: -47.429 tors. eta vs tors. theta energy: -70.964 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: 5, replica: 8 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -802.759997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.759997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.759997 (E_RNA) where: Base-Base interactions energy: -536.424 where: short stacking energy: -236.511 Base-Backbone interact. energy: -0.616 local terms energy: -265.720380 where: bonds (distance) C4'-P energy: -48.727 bonds (distance) P-C4' energy: -57.836 flat angles C4'-P-C4' energy: -60.997 flat angles P-C4'-P energy: -35.808 tors. eta vs tors. theta energy: -62.354 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: 6, replica: 3 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -790.481495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.481495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.481495 (E_RNA) where: Base-Base interactions energy: -535.435 where: short stacking energy: -245.004 Base-Backbone interact. energy: -1.245 local terms energy: -253.802007 where: bonds (distance) C4'-P energy: -43.788 bonds (distance) P-C4' energy: -50.986 flat angles C4'-P-C4' energy: -54.809 flat angles P-C4'-P energy: -44.524 tors. eta vs tors. theta energy: -59.695 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: 2 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -526.048376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.048376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.048376 (E_RNA) where: Base-Base interactions energy: -316.575 where: short stacking energy: -171.051 Base-Backbone interact. energy: -0.048 local terms energy: -209.424900 where: bonds (distance) C4'-P energy: -46.359 bonds (distance) P-C4' energy: -59.345 flat angles C4'-P-C4' energy: -43.354 flat angles P-C4'-P energy: -34.746 tors. eta vs tors. theta energy: -25.620 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: 8, replica: 4 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -586.852242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.852242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.852242 (E_RNA) where: Base-Base interactions energy: -349.682 where: short stacking energy: -169.415 Base-Backbone interact. energy: -0.992 local terms energy: -236.177821 where: bonds (distance) C4'-P energy: -50.697 bonds (distance) P-C4' energy: -59.064 flat angles C4'-P-C4' energy: -61.390 flat angles P-C4'-P energy: -28.982 tors. eta vs tors. theta energy: -36.045 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: 5 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -419.265236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.265236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.265236 (E_RNA) where: Base-Base interactions energy: -191.552 where: short stacking energy: -106.815 Base-Backbone interact. energy: -1.824 local terms energy: -225.888706 where: bonds (distance) C4'-P energy: -54.141 bonds (distance) P-C4' energy: -53.384 flat angles C4'-P-C4' energy: -59.133 flat angles P-C4'-P energy: -35.260 tors. eta vs tors. theta energy: -23.971 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: 10, replica: 7 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -255.893582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.893582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.893582 (E_RNA) where: Base-Base interactions energy: -80.344 where: short stacking energy: -75.501 Base-Backbone interact. energy: 0.176 local terms energy: -175.726019 where: bonds (distance) C4'-P energy: -54.173 bonds (distance) P-C4' energy: -49.927 flat angles C4'-P-C4' energy: -50.533 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: 2.623 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: 150 Temperature: 0.900000 Total energy: -1013.107891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.107891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.107891 (E_RNA) where: Base-Base interactions energy: -668.109 where: short stacking energy: -313.699 Base-Backbone interact. energy: -1.053 local terms energy: -343.945620 where: bonds (distance) C4'-P energy: -56.548 bonds (distance) P-C4' energy: -69.188 flat angles C4'-P-C4' energy: -69.165 flat angles P-C4'-P energy: -50.502 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: 2, replica: 10 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -949.552825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.552825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.552825 (E_RNA) where: Base-Base interactions energy: -642.637 where: short stacking energy: -282.664 Base-Backbone interact. energy: -0.583 local terms energy: -306.333042 where: bonds (distance) C4'-P energy: -53.065 bonds (distance) P-C4' energy: -64.346 flat angles C4'-P-C4' energy: -68.885 flat angles P-C4'-P energy: -40.646 tors. eta vs tors. theta energy: -79.391 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: 3, replica: 1 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -915.270287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.270287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.270287 (E_RNA) where: Base-Base interactions energy: -610.598 where: short stacking energy: -259.563 Base-Backbone interact. energy: -0.435 local terms energy: -304.237237 where: bonds (distance) C4'-P energy: -52.822 bonds (distance) P-C4' energy: -63.048 flat angles C4'-P-C4' energy: -67.575 flat angles P-C4'-P energy: -48.351 tors. eta vs tors. theta energy: -72.441 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: 150 Temperature: 1.050000 Total energy: -894.178115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.178115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.178115 (E_RNA) where: Base-Base interactions energy: -611.730 where: short stacking energy: -262.098 Base-Backbone interact. energy: -1.832 local terms energy: -280.615481 where: bonds (distance) C4'-P energy: -55.479 bonds (distance) P-C4' energy: -56.858 flat angles C4'-P-C4' energy: -58.550 flat angles P-C4'-P energy: -38.974 tors. eta vs tors. theta energy: -70.754 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: 5, replica: 8 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -783.132015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.132015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.132015 (E_RNA) where: Base-Base interactions energy: -525.044 where: short stacking energy: -211.146 Base-Backbone interact. energy: -0.685 local terms energy: -257.402435 where: bonds (distance) C4'-P energy: -59.240 bonds (distance) P-C4' energy: -58.828 flat angles C4'-P-C4' energy: -54.084 flat angles P-C4'-P energy: -38.667 tors. eta vs tors. theta energy: -46.583 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: 3 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -785.719024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.719024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.719024 (E_RNA) where: Base-Base interactions energy: -525.532 where: short stacking energy: -250.941 Base-Backbone interact. energy: -1.652 local terms energy: -258.534329 where: bonds (distance) C4'-P energy: -52.028 bonds (distance) P-C4' energy: -49.187 flat angles C4'-P-C4' energy: -62.983 flat angles P-C4'-P energy: -33.548 tors. eta vs tors. theta energy: -60.789 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: 4 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -615.486085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.486085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.486085 (E_RNA) where: Base-Base interactions energy: -396.511 where: short stacking energy: -179.234 Base-Backbone interact. energy: -1.406 local terms energy: -217.568737 where: bonds (distance) C4'-P energy: -42.880 bonds (distance) P-C4' energy: -59.334 flat angles C4'-P-C4' energy: -49.919 flat angles P-C4'-P energy: -33.934 tors. eta vs tors. theta energy: -31.502 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: 8, replica: 2 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -502.965712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.965712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.965712 (E_RNA) where: Base-Base interactions energy: -293.708 where: short stacking energy: -141.316 Base-Backbone interact. energy: -0.048 local terms energy: -209.208952 where: bonds (distance) C4'-P energy: -56.167 bonds (distance) P-C4' energy: -45.619 flat angles C4'-P-C4' energy: -49.912 flat angles P-C4'-P energy: -33.269 tors. eta vs tors. theta energy: -24.242 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: 5 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -411.477344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.477344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.477344 (E_RNA) where: Base-Base interactions energy: -193.822 where: short stacking energy: -110.232 Base-Backbone interact. energy: 3.203 local terms energy: -220.858297 where: bonds (distance) C4'-P energy: -55.709 bonds (distance) P-C4' energy: -67.089 flat angles C4'-P-C4' energy: -58.192 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -14.945 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: 10, replica: 7 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -262.095016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.095016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.095016 (E_RNA) where: Base-Base interactions energy: -86.454 where: short stacking energy: -72.619 Base-Backbone interact. energy: -0.806 local terms energy: -174.834804 where: bonds (distance) C4'-P energy: -51.309 bonds (distance) P-C4' energy: -41.359 flat angles C4'-P-C4' energy: -57.689 flat angles P-C4'-P energy: -34.369 tors. eta vs tors. theta energy: 9.890 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: 1, replica: 6 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1008.958774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.958774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.958774 (E_RNA) where: Base-Base interactions energy: -667.733 where: short stacking energy: -308.673 Base-Backbone interact. energy: -1.648 local terms energy: -339.577609 where: bonds (distance) C4'-P energy: -61.496 bonds (distance) P-C4' energy: -65.004 flat angles C4'-P-C4' energy: -70.824 flat angles P-C4'-P energy: -42.918 tors. eta vs tors. theta energy: -99.336 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: 2, replica: 10 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -970.584276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.584276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.584276 (E_RNA) where: Base-Base interactions energy: -677.429 where: short stacking energy: -274.731 Base-Backbone interact. energy: -1.737 local terms energy: -291.418798 where: bonds (distance) C4'-P energy: -57.756 bonds (distance) P-C4' energy: -60.190 flat angles C4'-P-C4' energy: -64.388 flat angles P-C4'-P energy: -32.565 tors. eta vs tors. theta energy: -76.519 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: 1 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -895.126310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.126310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.126310 (E_RNA) where: Base-Base interactions energy: -618.172 where: short stacking energy: -254.959 Base-Backbone interact. energy: -1.562 local terms energy: -275.391646 where: bonds (distance) C4'-P energy: -64.363 bonds (distance) P-C4' energy: -50.362 flat angles C4'-P-C4' energy: -59.643 flat angles P-C4'-P energy: -30.413 tors. eta vs tors. theta energy: -70.611 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: 4, replica: 9 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -885.691031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.691031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.691031 (E_RNA) where: Base-Base interactions energy: -598.509 where: short stacking energy: -264.626 Base-Backbone interact. energy: -1.439 local terms energy: -285.743716 where: bonds (distance) C4'-P energy: -53.946 bonds (distance) P-C4' energy: -63.393 flat angles C4'-P-C4' energy: -59.839 flat angles P-C4'-P energy: -37.817 tors. eta vs tors. theta energy: -70.748 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: 5, replica: 8 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -790.781835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.781835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.781835 (E_RNA) where: Base-Base interactions energy: -524.034 where: short stacking energy: -218.979 Base-Backbone interact. energy: -1.258 local terms energy: -265.489471 where: bonds (distance) C4'-P energy: -47.643 bonds (distance) P-C4' energy: -58.384 flat angles C4'-P-C4' energy: -60.101 flat angles P-C4'-P energy: -42.902 tors. eta vs tors. theta energy: -56.460 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: 6, replica: 3 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -739.912505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.912505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.912505 (E_RNA) where: Base-Base interactions energy: -482.486 where: short stacking energy: -220.678 Base-Backbone interact. energy: -0.391 local terms energy: -257.035530 where: bonds (distance) C4'-P energy: -58.098 bonds (distance) P-C4' energy: -50.207 flat angles C4'-P-C4' energy: -55.768 flat angles P-C4'-P energy: -40.997 tors. eta vs tors. theta energy: -51.966 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: 7, replica: 4 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -641.903514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.903514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.903514 (E_RNA) where: Base-Base interactions energy: -399.448 where: short stacking energy: -174.902 Base-Backbone interact. energy: -3.624 local terms energy: -238.831473 where: bonds (distance) C4'-P energy: -56.305 bonds (distance) P-C4' energy: -54.602 flat angles C4'-P-C4' energy: -52.876 flat angles P-C4'-P energy: -33.670 tors. eta vs tors. theta energy: -41.379 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: 8, replica: 2 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -512.690504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.690504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.690504 (E_RNA) where: Base-Base interactions energy: -287.513 where: short stacking energy: -140.513 Base-Backbone interact. energy: -1.506 local terms energy: -223.671095 where: bonds (distance) C4'-P energy: -61.490 bonds (distance) P-C4' energy: -49.037 flat angles C4'-P-C4' energy: -48.280 flat angles P-C4'-P energy: -38.058 tors. eta vs tors. theta energy: -26.805 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: 9, replica: 5 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -399.605069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.605069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.605069 (E_RNA) where: Base-Base interactions energy: -191.296 where: short stacking energy: -96.348 Base-Backbone interact. energy: -0.504 local terms energy: -207.805783 where: bonds (distance) C4'-P energy: -57.932 bonds (distance) P-C4' energy: -47.183 flat angles C4'-P-C4' energy: -62.174 flat angles P-C4'-P energy: -28.217 tors. eta vs tors. theta energy: -12.300 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: 7 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -257.268738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.268738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.268738 (E_RNA) where: Base-Base interactions energy: -92.373 where: short stacking energy: -73.692 Base-Backbone interact. energy: -1.111 local terms energy: -163.784278 where: bonds (distance) C4'-P energy: -46.949 bonds (distance) P-C4' energy: -47.762 flat angles C4'-P-C4' energy: -40.735 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -6.298 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: 1, replica: 6 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1003.256866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.256866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.256866 (E_RNA) where: Base-Base interactions energy: -659.933 where: short stacking energy: -305.792 Base-Backbone interact. energy: -1.587 local terms energy: -341.736441 where: bonds (distance) C4'-P energy: -67.921 bonds (distance) P-C4' energy: -65.182 flat angles C4'-P-C4' energy: -72.222 flat angles P-C4'-P energy: -47.189 tors. eta vs tors. theta energy: -89.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -975.447029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.447029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.447029 (E_RNA) where: Base-Base interactions energy: -674.631 where: short stacking energy: -293.462 Base-Backbone interact. energy: -0.736 local terms energy: -300.079884 where: bonds (distance) C4'-P energy: -51.596 bonds (distance) P-C4' energy: -56.957 flat angles C4'-P-C4' energy: -74.166 flat angles P-C4'-P energy: -40.018 tors. eta vs tors. theta energy: -77.342 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: 9 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -902.144445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.144445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.144445 (E_RNA) where: Base-Base interactions energy: -612.811 where: short stacking energy: -261.527 Base-Backbone interact. energy: 2.280 local terms energy: -291.612984 where: bonds (distance) C4'-P energy: -59.197 bonds (distance) P-C4' energy: -55.714 flat angles C4'-P-C4' energy: -66.277 flat angles P-C4'-P energy: -45.108 tors. eta vs tors. theta energy: -65.317 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: 4, replica: 1 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -885.953961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.953961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.953961 (E_RNA) where: Base-Base interactions energy: -589.889 where: short stacking energy: -266.064 Base-Backbone interact. energy: -1.964 local terms energy: -294.100567 where: bonds (distance) C4'-P energy: -51.472 bonds (distance) P-C4' energy: -63.791 flat angles C4'-P-C4' energy: -64.283 flat angles P-C4'-P energy: -40.425 tors. eta vs tors. theta energy: -74.131 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: 5, replica: 8 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -814.195030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.195030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.195030 (E_RNA) where: Base-Base interactions energy: -538.734 where: short stacking energy: -257.357 Base-Backbone interact. energy: -0.855 local terms energy: -274.605540 where: bonds (distance) C4'-P energy: -41.193 bonds (distance) P-C4' energy: -58.531 flat angles C4'-P-C4' energy: -66.805 flat angles P-C4'-P energy: -49.071 tors. eta vs tors. theta energy: -59.005 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: 3 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -719.353262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.353262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.353262 (E_RNA) where: Base-Base interactions energy: -479.824 where: short stacking energy: -206.456 Base-Backbone interact. energy: -0.115 local terms energy: -239.414045 where: bonds (distance) C4'-P energy: -54.195 bonds (distance) P-C4' energy: -62.190 flat angles C4'-P-C4' energy: -58.156 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -37.333 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: 7, replica: 4 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -634.343634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.343634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.343634 (E_RNA) where: Base-Base interactions energy: -413.004 where: short stacking energy: -169.178 Base-Backbone interact. energy: -0.806 local terms energy: -220.533573 where: bonds (distance) C4'-P energy: -48.476 bonds (distance) P-C4' energy: -45.875 flat angles C4'-P-C4' energy: -50.483 flat angles P-C4'-P energy: -32.531 tors. eta vs tors. theta energy: -43.169 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: 8, replica: 2 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -494.568843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.568843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.568843 (E_RNA) where: Base-Base interactions energy: -291.600 where: short stacking energy: -137.173 Base-Backbone interact. energy: 0.106 local terms energy: -203.074195 where: bonds (distance) C4'-P energy: -45.728 bonds (distance) P-C4' energy: -55.684 flat angles C4'-P-C4' energy: -53.733 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -26.438 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: 9, replica: 5 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -383.668384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.668384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.668384 (E_RNA) where: Base-Base interactions energy: -199.977 where: short stacking energy: -119.470 Base-Backbone interact. energy: 2.194 local terms energy: -185.885410 where: bonds (distance) C4'-P energy: -54.816 bonds (distance) P-C4' energy: -54.415 flat angles C4'-P-C4' energy: -36.165 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -18.605 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: 10, replica: 7 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -242.683178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.683178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.683178 (E_RNA) where: Base-Base interactions energy: -80.100 where: short stacking energy: -65.208 Base-Backbone interact. energy: -0.092 local terms energy: -162.490643 where: bonds (distance) C4'-P energy: -40.462 bonds (distance) P-C4' energy: -55.892 flat angles C4'-P-C4' energy: -51.545 flat angles P-C4'-P energy: -32.051 tors. eta vs tors. theta energy: 17.458 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: 6 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1007.947797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.947797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.947797 (E_RNA) where: Base-Base interactions energy: -667.017 where: short stacking energy: -331.957 Base-Backbone interact. energy: -0.634 local terms energy: -340.297212 where: bonds (distance) C4'-P energy: -61.106 bonds (distance) P-C4' energy: -55.353 flat angles C4'-P-C4' energy: -72.589 flat angles P-C4'-P energy: -49.796 tors. eta vs tors. theta energy: -101.453 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: 10 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -985.169979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.169979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.169979 (E_RNA) where: Base-Base interactions energy: -681.246 where: short stacking energy: -287.659 Base-Backbone interact. energy: 1.889 local terms energy: -305.812922 where: bonds (distance) C4'-P energy: -58.132 bonds (distance) P-C4' energy: -59.096 flat angles C4'-P-C4' energy: -67.176 flat angles P-C4'-P energy: -43.550 tors. eta vs tors. theta energy: -77.860 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: 153 Temperature: 1.000000 Total energy: -919.699883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.699883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.699883 (E_RNA) where: Base-Base interactions energy: -630.049 where: short stacking energy: -288.917 Base-Backbone interact. energy: 1.205 local terms energy: -290.855298 where: bonds (distance) C4'-P energy: -49.958 bonds (distance) P-C4' energy: -53.901 flat angles C4'-P-C4' energy: -68.829 flat angles P-C4'-P energy: -39.627 tors. eta vs tors. theta energy: -78.541 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: 4, replica: 1 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -873.075744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.075744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.075744 (E_RNA) where: Base-Base interactions energy: -584.904 where: short stacking energy: -269.065 Base-Backbone interact. energy: -0.434 local terms energy: -287.737036 where: bonds (distance) C4'-P energy: -62.960 bonds (distance) P-C4' energy: -53.476 flat angles C4'-P-C4' energy: -62.460 flat angles P-C4'-P energy: -33.699 tors. eta vs tors. theta energy: -75.141 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: 8 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -789.293551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.293551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.293551 (E_RNA) where: Base-Base interactions energy: -516.496 where: short stacking energy: -235.898 Base-Backbone interact. energy: 1.184 local terms energy: -273.981716 where: bonds (distance) C4'-P energy: -57.931 bonds (distance) P-C4' energy: -41.342 flat angles C4'-P-C4' energy: -61.041 flat angles P-C4'-P energy: -47.397 tors. eta vs tors. theta energy: -66.271 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: 6, replica: 3 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -718.658913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.658913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.658913 (E_RNA) where: Base-Base interactions energy: -468.185 where: short stacking energy: -203.433 Base-Backbone interact. energy: 0.216 local terms energy: -250.689828 where: bonds (distance) C4'-P energy: -52.406 bonds (distance) P-C4' energy: -59.898 flat angles C4'-P-C4' energy: -60.567 flat angles P-C4'-P energy: -34.531 tors. eta vs tors. theta energy: -43.287 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: 4 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -617.162778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.162778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.162778 (E_RNA) where: Base-Base interactions energy: -396.867 where: short stacking energy: -175.482 Base-Backbone interact. energy: -1.444 local terms energy: -218.851646 where: bonds (distance) C4'-P energy: -45.726 bonds (distance) P-C4' energy: -52.213 flat angles C4'-P-C4' energy: -57.844 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -36.903 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: 5 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -412.237931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.237931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.237931 (E_RNA) where: Base-Base interactions energy: -211.239 where: short stacking energy: -118.011 Base-Backbone interact. energy: 2.876 local terms energy: -203.875119 where: bonds (distance) C4'-P energy: -53.135 bonds (distance) P-C4' energy: -52.345 flat angles C4'-P-C4' energy: -49.836 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -23.643 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: 2 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -439.650730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.650730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.650730 (E_RNA) where: Base-Base interactions energy: -236.031 where: short stacking energy: -123.443 Base-Backbone interact. energy: 0.172 local terms energy: -203.791474 where: bonds (distance) C4'-P energy: -44.429 bonds (distance) P-C4' energy: -56.397 flat angles C4'-P-C4' energy: -52.015 flat angles P-C4'-P energy: -32.692 tors. eta vs tors. theta energy: -18.259 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: 7 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -250.191924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.191924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.191924 (E_RNA) where: Base-Base interactions energy: -96.538 where: short stacking energy: -64.771 Base-Backbone interact. energy: -0.222 local terms energy: -153.432322 where: bonds (distance) C4'-P energy: -52.430 bonds (distance) P-C4' energy: -46.677 flat angles C4'-P-C4' energy: -42.498 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: 1.178 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: 1, replica: 6 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1020.784834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.784834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.784834 (E_RNA) where: Base-Base interactions energy: -677.086 where: short stacking energy: -305.918 Base-Backbone interact. energy: 0.432 local terms energy: -344.131290 where: bonds (distance) C4'-P energy: -68.433 bonds (distance) P-C4' energy: -60.332 flat angles C4'-P-C4' energy: -70.326 flat angles P-C4'-P energy: -51.124 tors. eta vs tors. theta energy: -93.916 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: 10 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -981.994629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.994629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.994629 (E_RNA) where: Base-Base interactions energy: -675.903 where: short stacking energy: -287.585 Base-Backbone interact. energy: 1.491 local terms energy: -307.582939 where: bonds (distance) C4'-P energy: -66.467 bonds (distance) P-C4' energy: -53.326 flat angles C4'-P-C4' energy: -66.084 flat angles P-C4'-P energy: -44.105 tors. eta vs tors. theta energy: -77.601 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: 3, replica: 9 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -941.804170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.804170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.804170 (E_RNA) where: Base-Base interactions energy: -624.769 where: short stacking energy: -296.108 Base-Backbone interact. energy: 0.064 local terms energy: -317.099020 where: bonds (distance) C4'-P energy: -63.135 bonds (distance) P-C4' energy: -63.889 flat angles C4'-P-C4' energy: -64.965 flat angles P-C4'-P energy: -42.490 tors. eta vs tors. theta energy: -82.620 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: 4, replica: 1 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -900.567440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.567440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.567440 (E_RNA) where: Base-Base interactions energy: -607.883 where: short stacking energy: -279.550 Base-Backbone interact. energy: -0.628 local terms energy: -292.056482 where: bonds (distance) C4'-P energy: -53.625 bonds (distance) P-C4' energy: -47.819 flat angles C4'-P-C4' energy: -66.412 flat angles P-C4'-P energy: -43.005 tors. eta vs tors. theta energy: -81.195 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: 8 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -790.402775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.402775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.402775 (E_RNA) where: Base-Base interactions energy: -512.776 where: short stacking energy: -219.056 Base-Backbone interact. energy: -1.418 local terms energy: -276.209218 where: bonds (distance) C4'-P energy: -55.237 bonds (distance) P-C4' energy: -64.682 flat angles C4'-P-C4' energy: -64.104 flat angles P-C4'-P energy: -36.315 tors. eta vs tors. theta energy: -55.871 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: 6, replica: 3 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -728.429509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.429509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.429509 (E_RNA) where: Base-Base interactions energy: -473.453 where: short stacking energy: -222.857 Base-Backbone interact. energy: -0.864 local terms energy: -254.111777 where: bonds (distance) C4'-P energy: -48.284 bonds (distance) P-C4' energy: -48.335 flat angles C4'-P-C4' energy: -64.457 flat angles P-C4'-P energy: -34.350 tors. eta vs tors. theta energy: -58.685 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: 7, replica: 4 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -608.268839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.268839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.268839 (E_RNA) where: Base-Base interactions energy: -389.227 where: short stacking energy: -182.131 Base-Backbone interact. energy: 0.484 local terms energy: -219.525132 where: bonds (distance) C4'-P energy: -44.189 bonds (distance) P-C4' energy: -56.975 flat angles C4'-P-C4' energy: -58.146 flat angles P-C4'-P energy: -30.842 tors. eta vs tors. theta energy: -29.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -416.484259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.484259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.484259 (E_RNA) where: Base-Base interactions energy: -202.635 where: short stacking energy: -116.744 Base-Backbone interact. energy: 0.392 local terms energy: -214.241398 where: bonds (distance) C4'-P energy: -49.865 bonds (distance) P-C4' energy: -53.777 flat angles C4'-P-C4' energy: -50.450 flat angles P-C4'-P energy: -45.014 tors. eta vs tors. theta energy: -15.134 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: 9, replica: 2 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -424.837163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.837163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.837163 (E_RNA) where: Base-Base interactions energy: -237.371 where: short stacking energy: -138.009 Base-Backbone interact. energy: -1.070 local terms energy: -186.395778 where: bonds (distance) C4'-P energy: -43.981 bonds (distance) P-C4' energy: -49.231 flat angles C4'-P-C4' energy: -52.639 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -18.623 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: 10, replica: 7 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -267.755619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.755619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.755619 (E_RNA) where: Base-Base interactions energy: -100.069 where: short stacking energy: -76.810 Base-Backbone interact. energy: 0.462 local terms energy: -168.148665 where: bonds (distance) C4'-P energy: -38.738 bonds (distance) P-C4' energy: -58.288 flat angles C4'-P-C4' energy: -47.287 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: 3.690 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: 1, replica: 6 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -1034.424535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.424535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.424535 (E_RNA) where: Base-Base interactions energy: -686.617 where: short stacking energy: -315.134 Base-Backbone interact. energy: -0.903 local terms energy: -346.904444 where: bonds (distance) C4'-P energy: -64.133 bonds (distance) P-C4' energy: -67.702 flat angles C4'-P-C4' energy: -64.901 flat angles P-C4'-P energy: -52.220 tors. eta vs tors. theta energy: -97.948 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: 2, replica: 10 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -969.191380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.191380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.191380 (E_RNA) where: Base-Base interactions energy: -680.744 where: short stacking energy: -277.442 Base-Backbone interact. energy: 0.326 local terms energy: -288.773017 where: bonds (distance) C4'-P energy: -56.370 bonds (distance) P-C4' energy: -63.636 flat angles C4'-P-C4' energy: -61.605 flat angles P-C4'-P energy: -33.193 tors. eta vs tors. theta energy: -73.968 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: 9 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -932.011780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.011780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.011780 (E_RNA) where: Base-Base interactions energy: -652.693 where: short stacking energy: -283.117 Base-Backbone interact. energy: 2.331 local terms energy: -281.650000 where: bonds (distance) C4'-P energy: -54.009 bonds (distance) P-C4' energy: -64.471 flat angles C4'-P-C4' energy: -53.774 flat angles P-C4'-P energy: -34.808 tors. eta vs tors. theta energy: -74.588 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: 4, replica: 1 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -916.520974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.520974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.520974 (E_RNA) where: Base-Base interactions energy: -603.499 where: short stacking energy: -276.447 Base-Backbone interact. energy: 0.449 local terms energy: -313.471114 where: bonds (distance) C4'-P energy: -53.630 bonds (distance) P-C4' energy: -59.662 flat angles C4'-P-C4' energy: -64.690 flat angles P-C4'-P energy: -50.242 tors. eta vs tors. theta energy: -85.247 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: 5, replica: 8 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -812.325746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.325746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.325746 (E_RNA) where: Base-Base interactions energy: -508.108 where: short stacking energy: -238.360 Base-Backbone interact. energy: -0.831 local terms energy: -303.387102 where: bonds (distance) C4'-P energy: -57.404 bonds (distance) P-C4' energy: -61.362 flat angles C4'-P-C4' energy: -68.255 flat angles P-C4'-P energy: -49.439 tors. eta vs tors. theta energy: -66.927 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: 6, replica: 3 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -773.868165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.868165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.868165 (E_RNA) where: Base-Base interactions energy: -510.980 where: short stacking energy: -250.155 Base-Backbone interact. energy: -1.605 local terms energy: -261.283066 where: bonds (distance) C4'-P energy: -53.031 bonds (distance) P-C4' energy: -41.198 flat angles C4'-P-C4' energy: -61.116 flat angles P-C4'-P energy: -37.845 tors. eta vs tors. theta energy: -68.093 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: 4 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -631.441709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.441709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.441709 (E_RNA) where: Base-Base interactions energy: -406.763 where: short stacking energy: -191.740 Base-Backbone interact. energy: -0.925 local terms energy: -223.753519 where: bonds (distance) C4'-P energy: -59.945 bonds (distance) P-C4' energy: -39.971 flat angles C4'-P-C4' energy: -46.618 flat angles P-C4'-P energy: -36.653 tors. eta vs tors. theta energy: -40.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -479.892131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.892131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.892131 (E_RNA) where: Base-Base interactions energy: -266.993 where: short stacking energy: -128.394 Base-Backbone interact. energy: -0.389 local terms energy: -212.509255 where: bonds (distance) C4'-P energy: -58.085 bonds (distance) P-C4' energy: -54.286 flat angles C4'-P-C4' energy: -53.680 flat angles P-C4'-P energy: -28.977 tors. eta vs tors. theta energy: -17.481 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: 5 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -370.950573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.950573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.950573 (E_RNA) where: Base-Base interactions energy: -182.936 where: short stacking energy: -117.571 Base-Backbone interact. energy: -1.795 local terms energy: -186.219921 where: bonds (distance) C4'-P energy: -46.993 bonds (distance) P-C4' energy: -49.115 flat angles C4'-P-C4' energy: -49.149 flat angles P-C4'-P energy: -32.601 tors. eta vs tors. theta energy: -8.362 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: 10, replica: 7 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -253.186602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.186602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.186602 (E_RNA) where: Base-Base interactions energy: -101.044 where: short stacking energy: -68.902 Base-Backbone interact. energy: 1.765 local terms energy: -153.907938 where: bonds (distance) C4'-P energy: -37.101 bonds (distance) P-C4' energy: -50.509 flat angles C4'-P-C4' energy: -41.390 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: 1.634 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: 1, replica: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -986.312885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.312885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.312885 (E_RNA) where: Base-Base interactions energy: -656.856 where: short stacking energy: -306.553 Base-Backbone interact. energy: -0.540 local terms energy: -328.917291 where: bonds (distance) C4'-P energy: -58.113 bonds (distance) P-C4' energy: -66.808 flat angles C4'-P-C4' energy: -65.604 flat angles P-C4'-P energy: -46.944 tors. eta vs tors. theta energy: -91.448 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: 2, replica: 10 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -983.222899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.222899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.222899 (E_RNA) where: Base-Base interactions energy: -670.379 where: short stacking energy: -267.271 Base-Backbone interact. energy: -1.363 local terms energy: -311.480099 where: bonds (distance) C4'-P energy: -61.305 bonds (distance) P-C4' energy: -66.034 flat angles C4'-P-C4' energy: -63.882 flat angles P-C4'-P energy: -42.506 tors. eta vs tors. theta energy: -77.752 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: 3, replica: 9 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -920.934065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.934065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.934065 (E_RNA) where: Base-Base interactions energy: -619.770 where: short stacking energy: -255.851 Base-Backbone interact. energy: -3.730 local terms energy: -297.433834 where: bonds (distance) C4'-P energy: -61.895 bonds (distance) P-C4' energy: -62.364 flat angles C4'-P-C4' energy: -60.586 flat angles P-C4'-P energy: -43.064 tors. eta vs tors. theta energy: -69.524 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: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -903.307412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.307412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.307412 (E_RNA) where: Base-Base interactions energy: -599.353 where: short stacking energy: -277.661 Base-Backbone interact. energy: 0.646 local terms energy: -304.600095 where: bonds (distance) C4'-P energy: -52.160 bonds (distance) P-C4' energy: -55.047 flat angles C4'-P-C4' energy: -65.634 flat angles P-C4'-P energy: -53.056 tors. eta vs tors. theta energy: -78.703 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: 8 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -794.512888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.512888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.512888 (E_RNA) where: Base-Base interactions energy: -503.630 where: short stacking energy: -222.712 Base-Backbone interact. energy: -0.682 local terms energy: -290.200901 where: bonds (distance) C4'-P energy: -49.847 bonds (distance) P-C4' energy: -61.607 flat angles C4'-P-C4' energy: -66.716 flat angles P-C4'-P energy: -40.839 tors. eta vs tors. theta energy: -71.191 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: 3 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -704.371874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.371874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.371874 (E_RNA) where: Base-Base interactions energy: -471.455 where: short stacking energy: -221.422 Base-Backbone interact. energy: -1.080 local terms energy: -231.836429 where: bonds (distance) C4'-P energy: -30.596 bonds (distance) P-C4' energy: -58.827 flat angles C4'-P-C4' energy: -44.315 flat angles P-C4'-P energy: -42.267 tors. eta vs tors. theta energy: -55.832 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: 7, replica: 4 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -627.297105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.297105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.297105 (E_RNA) where: Base-Base interactions energy: -380.431 where: short stacking energy: -181.056 Base-Backbone interact. energy: -0.980 local terms energy: -245.886117 where: bonds (distance) C4'-P energy: -59.503 bonds (distance) P-C4' energy: -56.026 flat angles C4'-P-C4' energy: -60.778 flat angles P-C4'-P energy: -41.311 tors. eta vs tors. theta energy: -28.268 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: 8, replica: 2 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -467.842220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.842220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.842220 (E_RNA) where: Base-Base interactions energy: -270.360 where: short stacking energy: -141.818 Base-Backbone interact. energy: -0.099 local terms energy: -197.383522 where: bonds (distance) C4'-P energy: -53.391 bonds (distance) P-C4' energy: -55.448 flat angles C4'-P-C4' energy: -40.093 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -29.078 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: 9, replica: 5 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -396.674107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.674107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.674107 (E_RNA) where: Base-Base interactions energy: -200.283 where: short stacking energy: -111.038 Base-Backbone interact. energy: 1.095 local terms energy: -197.486015 where: bonds (distance) C4'-P energy: -52.049 bonds (distance) P-C4' energy: -59.892 flat angles C4'-P-C4' energy: -47.201 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -11.128 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: 10, replica: 7 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -283.122321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.122321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.122321 (E_RNA) where: Base-Base interactions energy: -97.420 where: short stacking energy: -89.728 Base-Backbone interact. energy: -0.805 local terms energy: -184.897242 where: bonds (distance) C4'-P energy: -57.410 bonds (distance) P-C4' energy: -61.708 flat angles C4'-P-C4' energy: -41.719 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -0.262 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: 1, replica: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1007.733230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.733230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.733230 (E_RNA) where: Base-Base interactions energy: -678.458 where: short stacking energy: -310.409 Base-Backbone interact. energy: -0.875 local terms energy: -328.400029 where: bonds (distance) C4'-P energy: -57.819 bonds (distance) P-C4' energy: -61.899 flat angles C4'-P-C4' energy: -59.034 flat angles P-C4'-P energy: -48.835 tors. eta vs tors. theta energy: -100.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -958.404164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.404164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.404164 (E_RNA) where: Base-Base interactions energy: -653.572 where: short stacking energy: -287.885 Base-Backbone interact. energy: 0.771 local terms energy: -305.603196 where: bonds (distance) C4'-P energy: -55.835 bonds (distance) P-C4' energy: -64.821 flat angles C4'-P-C4' energy: -65.567 flat angles P-C4'-P energy: -39.648 tors. eta vs tors. theta energy: -79.731 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: 9 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -913.745805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.745805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.745805 (E_RNA) where: Base-Base interactions energy: -634.279 where: short stacking energy: -278.673 Base-Backbone interact. energy: -1.233 local terms energy: -278.234309 where: bonds (distance) C4'-P energy: -49.099 bonds (distance) P-C4' energy: -56.805 flat angles C4'-P-C4' energy: -65.566 flat angles P-C4'-P energy: -34.591 tors. eta vs tors. theta energy: -72.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -874.280000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.280000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.280000 (E_RNA) where: Base-Base interactions energy: -580.083 where: short stacking energy: -244.060 Base-Backbone interact. energy: -2.361 local terms energy: -291.836072 where: bonds (distance) C4'-P energy: -66.815 bonds (distance) P-C4' energy: -56.574 flat angles C4'-P-C4' energy: -61.542 flat angles P-C4'-P energy: -34.505 tors. eta vs tors. theta energy: -72.399 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: 8 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -794.284600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.284600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.284600 (E_RNA) where: Base-Base interactions energy: -521.733 where: short stacking energy: -221.778 Base-Backbone interact. energy: -1.871 local terms energy: -270.680829 where: bonds (distance) C4'-P energy: -59.818 bonds (distance) P-C4' energy: -55.456 flat angles C4'-P-C4' energy: -59.759 flat angles P-C4'-P energy: -33.585 tors. eta vs tors. theta energy: -62.062 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: 6, replica: 3 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -716.099697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.099697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.099697 (E_RNA) where: Base-Base interactions energy: -457.490 where: short stacking energy: -211.685 Base-Backbone interact. energy: -0.210 local terms energy: -258.399822 where: bonds (distance) C4'-P energy: -59.922 bonds (distance) P-C4' energy: -59.358 flat angles C4'-P-C4' energy: -51.576 flat angles P-C4'-P energy: -36.164 tors. eta vs tors. theta energy: -51.380 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: 7, replica: 4 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -601.075352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.075352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.075352 (E_RNA) where: Base-Base interactions energy: -377.523 where: short stacking energy: -172.257 Base-Backbone interact. energy: -0.738 local terms energy: -222.814699 where: bonds (distance) C4'-P energy: -52.623 bonds (distance) P-C4' energy: -49.195 flat angles C4'-P-C4' energy: -54.572 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -42.435 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: 8, replica: 5 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -402.700581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.700581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.700581 (E_RNA) where: Base-Base interactions energy: -206.615 where: short stacking energy: -109.840 Base-Backbone interact. energy: -1.632 local terms energy: -194.453709 where: bonds (distance) C4'-P energy: -59.156 bonds (distance) P-C4' energy: -50.058 flat angles C4'-P-C4' energy: -49.963 flat angles P-C4'-P energy: -32.586 tors. eta vs tors. theta energy: -2.691 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: 9, replica: 2 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -392.213133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.213133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.213133 (E_RNA) where: Base-Base interactions energy: -189.464 where: short stacking energy: -118.212 Base-Backbone interact. energy: -0.380 local terms energy: -202.368558 where: bonds (distance) C4'-P energy: -48.840 bonds (distance) P-C4' energy: -49.122 flat angles C4'-P-C4' energy: -53.719 flat angles P-C4'-P energy: -40.424 tors. eta vs tors. theta energy: -10.264 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: 10, replica: 7 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -262.277344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.277344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.277344 (E_RNA) where: Base-Base interactions energy: -103.715 where: short stacking energy: -87.847 Base-Backbone interact. energy: 0.584 local terms energy: -159.146085 where: bonds (distance) C4'-P energy: -53.425 bonds (distance) P-C4' energy: -58.663 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: 0.416 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: 1, replica: 6 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1009.370300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.370300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.370300 (E_RNA) where: Base-Base interactions energy: -667.003 where: short stacking energy: -316.435 Base-Backbone interact. energy: -0.440 local terms energy: -341.927298 where: bonds (distance) C4'-P energy: -62.621 bonds (distance) P-C4' energy: -68.905 flat angles C4'-P-C4' energy: -65.756 flat angles P-C4'-P energy: -47.152 tors. eta vs tors. theta energy: -97.493 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: 2, replica: 10 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -938.438644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.438644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.438644 (E_RNA) where: Base-Base interactions energy: -632.137 where: short stacking energy: -266.821 Base-Backbone interact. energy: 0.125 local terms energy: -306.426006 where: bonds (distance) C4'-P energy: -60.324 bonds (distance) P-C4' energy: -61.482 flat angles C4'-P-C4' energy: -65.653 flat angles P-C4'-P energy: -40.832 tors. eta vs tors. theta energy: -78.134 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: 3, replica: 9 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -937.499774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.499774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.499774 (E_RNA) where: Base-Base interactions energy: -633.234 where: short stacking energy: -297.707 Base-Backbone interact. energy: -1.320 local terms energy: -302.945848 where: bonds (distance) C4'-P energy: -50.858 bonds (distance) P-C4' energy: -57.775 flat angles C4'-P-C4' energy: -69.503 flat angles P-C4'-P energy: -39.346 tors. eta vs tors. theta energy: -85.464 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: 4, replica: 1 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -873.679850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.679850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.679850 (E_RNA) where: Base-Base interactions energy: -585.841 where: short stacking energy: -271.516 Base-Backbone interact. energy: -1.395 local terms energy: -286.444252 where: bonds (distance) C4'-P energy: -56.527 bonds (distance) P-C4' energy: -63.918 flat angles C4'-P-C4' energy: -53.637 flat angles P-C4'-P energy: -37.670 tors. eta vs tors. theta energy: -74.691 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: 8 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -787.775794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.775794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.775794 (E_RNA) where: Base-Base interactions energy: -529.646 where: short stacking energy: -247.091 Base-Backbone interact. energy: -0.337 local terms energy: -257.792858 where: bonds (distance) C4'-P energy: -38.216 bonds (distance) P-C4' energy: -57.908 flat angles C4'-P-C4' energy: -65.923 flat angles P-C4'-P energy: -32.092 tors. eta vs tors. theta energy: -63.654 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: 3 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -701.579051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.579051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.579051 (E_RNA) where: Base-Base interactions energy: -451.455 where: short stacking energy: -232.069 Base-Backbone interact. energy: 0.101 local terms energy: -250.225479 where: bonds (distance) C4'-P energy: -41.212 bonds (distance) P-C4' energy: -53.313 flat angles C4'-P-C4' energy: -54.747 flat angles P-C4'-P energy: -37.860 tors. eta vs tors. theta energy: -63.094 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: 7, replica: 4 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -614.253999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.253999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.253999 (E_RNA) where: Base-Base interactions energy: -363.769 where: short stacking energy: -165.574 Base-Backbone interact. energy: 1.739 local terms energy: -252.224680 where: bonds (distance) C4'-P energy: -55.014 bonds (distance) P-C4' energy: -54.007 flat angles C4'-P-C4' energy: -61.536 flat angles P-C4'-P energy: -38.429 tors. eta vs tors. theta energy: -43.239 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: 8, replica: 5 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -424.281280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.281280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.281280 (E_RNA) where: Base-Base interactions energy: -220.002 where: short stacking energy: -139.168 Base-Backbone interact. energy: -0.224 local terms energy: -204.055414 where: bonds (distance) C4'-P energy: -53.740 bonds (distance) P-C4' energy: -59.694 flat angles C4'-P-C4' energy: -37.943 flat angles P-C4'-P energy: -30.022 tors. eta vs tors. theta energy: -22.657 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: 9, replica: 2 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -382.693742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.693742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.693742 (E_RNA) where: Base-Base interactions energy: -185.413 where: short stacking energy: -104.053 Base-Backbone interact. energy: 0.305 local terms energy: -197.585860 where: bonds (distance) C4'-P energy: -53.586 bonds (distance) P-C4' energy: -50.769 flat angles C4'-P-C4' energy: -48.350 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -18.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -277.483271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.483271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.483271 (E_RNA) where: Base-Base interactions energy: -91.652 where: short stacking energy: -75.938 Base-Backbone interact. energy: -1.798 local terms energy: -184.033436 where: bonds (distance) C4'-P energy: -54.013 bonds (distance) P-C4' energy: -46.303 flat angles C4'-P-C4' energy: -58.226 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: 1.079 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: 1, replica: 6 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1015.717694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.717694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.717694 (E_RNA) where: Base-Base interactions energy: -670.068 where: short stacking energy: -308.051 Base-Backbone interact. energy: -2.065 local terms energy: -343.585387 where: bonds (distance) C4'-P energy: -61.222 bonds (distance) P-C4' energy: -62.139 flat angles C4'-P-C4' energy: -74.111 flat angles P-C4'-P energy: -47.810 tors. eta vs tors. theta energy: -98.304 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: 2, replica: 9 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -960.997611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.997611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.997611 (E_RNA) where: Base-Base interactions energy: -634.377 where: short stacking energy: -299.392 Base-Backbone interact. energy: -1.544 local terms energy: -325.076470 where: bonds (distance) C4'-P energy: -50.553 bonds (distance) P-C4' energy: -65.522 flat angles C4'-P-C4' energy: -68.957 flat angles P-C4'-P energy: -49.015 tors. eta vs tors. theta energy: -91.030 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: 3, replica: 10 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -930.012385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.012385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.012385 (E_RNA) where: Base-Base interactions energy: -639.795 where: short stacking energy: -261.910 Base-Backbone interact. energy: 2.213 local terms energy: -292.430152 where: bonds (distance) C4'-P energy: -60.418 bonds (distance) P-C4' energy: -59.457 flat angles C4'-P-C4' energy: -62.084 flat angles P-C4'-P energy: -41.730 tors. eta vs tors. theta energy: -68.741 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: 4, replica: 1 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -895.878975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.878975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.878975 (E_RNA) where: Base-Base interactions energy: -612.069 where: short stacking energy: -289.466 Base-Backbone interact. energy: 1.567 local terms energy: -285.377317 where: bonds (distance) C4'-P energy: -44.075 bonds (distance) P-C4' energy: -57.867 flat angles C4'-P-C4' energy: -59.523 flat angles P-C4'-P energy: -39.099 tors. eta vs tors. theta energy: -84.814 Dist. restrs. and SS energy: 0.000 (S_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: 159 Temperature: 1.100000 Total energy: -785.442201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.442201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.442201 (E_RNA) where: Base-Base interactions energy: -539.772 where: short stacking energy: -230.526 Base-Backbone interact. energy: -0.838 local terms energy: -244.832464 where: bonds (distance) C4'-P energy: -49.693 bonds (distance) P-C4' energy: -50.576 flat angles C4'-P-C4' energy: -49.902 flat angles P-C4'-P energy: -36.713 tors. eta vs tors. theta energy: -57.949 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: 6, replica: 3 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -705.800360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.800360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.800360 (E_RNA) where: Base-Base interactions energy: -468.690 where: short stacking energy: -214.891 Base-Backbone interact. energy: 0.925 local terms energy: -238.035165 where: bonds (distance) C4'-P energy: -53.049 bonds (distance) P-C4' energy: -65.597 flat angles C4'-P-C4' energy: -49.436 flat angles P-C4'-P energy: -33.565 tors. eta vs tors. theta energy: -36.388 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: 7, replica: 4 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -606.519865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.519865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.519865 (E_RNA) where: Base-Base interactions energy: -381.871 where: short stacking energy: -180.317 Base-Backbone interact. energy: -1.477 local terms energy: -223.171573 where: bonds (distance) C4'-P energy: -43.754 bonds (distance) P-C4' energy: -48.093 flat angles C4'-P-C4' energy: -65.123 flat angles P-C4'-P energy: -28.650 tors. eta vs tors. theta energy: -37.551 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: 8, replica: 2 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -435.980633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.980633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.980633 (E_RNA) where: Base-Base interactions energy: -228.619 where: short stacking energy: -147.243 Base-Backbone interact. energy: -1.431 local terms energy: -205.931399 where: bonds (distance) C4'-P energy: -43.870 bonds (distance) P-C4' energy: -49.224 flat angles C4'-P-C4' energy: -44.413 flat angles P-C4'-P energy: -36.373 tors. eta vs tors. theta energy: -32.051 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: 5 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -381.053996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.053996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.053996 (E_RNA) where: Base-Base interactions energy: -200.996 where: short stacking energy: -128.432 Base-Backbone interact. energy: 0.868 local terms energy: -180.926068 where: bonds (distance) C4'-P energy: -45.733 bonds (distance) P-C4' energy: -57.960 flat angles C4'-P-C4' energy: -47.953 flat angles P-C4'-P energy: -28.762 tors. eta vs tors. theta energy: -0.518 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: 10, replica: 7 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -280.556225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.556225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.556225 (E_RNA) where: Base-Base interactions energy: -107.177 where: short stacking energy: -87.697 Base-Backbone interact. energy: 2.931 local terms energy: -176.309693 where: bonds (distance) C4'-P energy: -65.176 bonds (distance) P-C4' energy: -49.959 flat angles C4'-P-C4' energy: -45.916 flat angles P-C4'-P energy: -27.862 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: 6 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1006.322212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.322212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.322212 (E_RNA) where: Base-Base interactions energy: -671.087 where: short stacking energy: -302.754 Base-Backbone interact. energy: -1.644 local terms energy: -333.590915 where: bonds (distance) C4'-P energy: -54.833 bonds (distance) P-C4' energy: -57.984 flat angles C4'-P-C4' energy: -66.574 flat angles P-C4'-P energy: -50.083 tors. eta vs tors. theta energy: -104.116 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: 2, replica: 9 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -949.628244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.628244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.628244 (E_RNA) where: Base-Base interactions energy: -624.130 where: short stacking energy: -284.373 Base-Backbone interact. energy: -3.516 local terms energy: -321.981866 where: bonds (distance) C4'-P energy: -66.376 bonds (distance) P-C4' energy: -67.012 flat angles C4'-P-C4' energy: -71.670 flat angles P-C4'-P energy: -39.008 tors. eta vs tors. theta energy: -77.916 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: 10 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -935.938448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.938448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.938448 (E_RNA) where: Base-Base interactions energy: -633.155 where: short stacking energy: -256.233 Base-Backbone interact. energy: 3.045 local terms energy: -305.828592 where: bonds (distance) C4'-P energy: -64.232 bonds (distance) P-C4' energy: -60.324 flat angles C4'-P-C4' energy: -64.750 flat angles P-C4'-P energy: -40.330 tors. eta vs tors. theta energy: -76.193 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: 4, replica: 1 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -886.890727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.890727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.890727 (E_RNA) where: Base-Base interactions energy: -582.414 where: short stacking energy: -264.281 Base-Backbone interact. energy: -0.157 local terms energy: -304.319613 where: bonds (distance) C4'-P energy: -51.866 bonds (distance) P-C4' energy: -55.186 flat angles C4'-P-C4' energy: -70.700 flat angles P-C4'-P energy: -45.921 tors. eta vs tors. theta energy: -80.647 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: 5, replica: 8 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -817.542296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.542296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.542296 (E_RNA) where: Base-Base interactions energy: -522.373 where: short stacking energy: -241.968 Base-Backbone interact. energy: -1.366 local terms energy: -293.803374 where: bonds (distance) C4'-P energy: -53.949 bonds (distance) P-C4' energy: -60.286 flat angles C4'-P-C4' energy: -63.345 flat angles P-C4'-P energy: -39.270 tors. eta vs tors. theta energy: -76.953 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: 6, replica: 3 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -738.820791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.820791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.820791 (E_RNA) where: Base-Base interactions energy: -475.847 where: short stacking energy: -216.860 Base-Backbone interact. energy: 0.016 local terms energy: -262.989424 where: bonds (distance) C4'-P energy: -53.707 bonds (distance) P-C4' energy: -45.150 flat angles C4'-P-C4' energy: -67.587 flat angles P-C4'-P energy: -48.868 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: 4 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -586.021085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.021085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.021085 (E_RNA) where: Base-Base interactions energy: -361.566 where: short stacking energy: -155.967 Base-Backbone interact. energy: -0.612 local terms energy: -223.843896 where: bonds (distance) C4'-P energy: -48.159 bonds (distance) P-C4' energy: -56.004 flat angles C4'-P-C4' energy: -60.856 flat angles P-C4'-P energy: -37.932 tors. eta vs tors. theta energy: -20.892 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: 8, replica: 2 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -406.712528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.712528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.712528 (E_RNA) where: Base-Base interactions energy: -230.441 where: short stacking energy: -135.486 Base-Backbone interact. energy: 1.596 local terms energy: -177.867075 where: bonds (distance) C4'-P energy: -49.027 bonds (distance) P-C4' energy: -55.618 flat angles C4'-P-C4' energy: -40.564 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -14.575 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: 5 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -411.448889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.448889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.448889 (E_RNA) where: Base-Base interactions energy: -201.249 where: short stacking energy: -129.657 Base-Backbone interact. energy: 0.310 local terms energy: -210.510082 where: bonds (distance) C4'-P energy: -60.230 bonds (distance) P-C4' energy: -56.369 flat angles C4'-P-C4' energy: -42.048 flat angles P-C4'-P energy: -31.297 tors. eta vs tors. theta energy: -20.566 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: 10, replica: 7 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -313.751560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.751560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.751560 (E_RNA) where: Base-Base interactions energy: -116.973 where: short stacking energy: -86.687 Base-Backbone interact. energy: 1.688 local terms energy: -198.466440 where: bonds (distance) C4'-P energy: -59.753 bonds (distance) P-C4' energy: -57.452 flat angles C4'-P-C4' energy: -36.879 flat angles P-C4'-P energy: -33.413 tors. eta vs tors. theta energy: -10.971 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: 1, replica: 6 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1010.418085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.418085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.418085 (E_RNA) where: Base-Base interactions energy: -671.663 where: short stacking energy: -291.741 Base-Backbone interact. energy: -1.048 local terms energy: -337.706695 where: bonds (distance) C4'-P energy: -66.820 bonds (distance) P-C4' energy: -67.742 flat angles C4'-P-C4' energy: -63.282 flat angles P-C4'-P energy: -50.154 tors. eta vs tors. theta energy: -89.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -966.217455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.217455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.217455 (E_RNA) where: Base-Base interactions energy: -672.110 where: short stacking energy: -298.646 Base-Backbone interact. energy: -1.985 local terms energy: -292.122004 where: bonds (distance) C4'-P energy: -55.238 bonds (distance) P-C4' energy: -55.462 flat angles C4'-P-C4' energy: -64.984 flat angles P-C4'-P energy: -39.996 tors. eta vs tors. theta energy: -76.441 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: 3, replica: 9 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -917.443283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.443283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.443283 (E_RNA) where: Base-Base interactions energy: -617.528 where: short stacking energy: -279.571 Base-Backbone interact. energy: -2.934 local terms energy: -296.981890 where: bonds (distance) C4'-P energy: -54.179 bonds (distance) P-C4' energy: -63.271 flat angles C4'-P-C4' energy: -63.273 flat angles P-C4'-P energy: -41.416 tors. eta vs tors. theta energy: -74.843 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: 4, replica: 1 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -874.042419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.042419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.042419 (E_RNA) where: Base-Base interactions energy: -586.120 where: short stacking energy: -278.601 Base-Backbone interact. energy: -0.541 local terms energy: -287.381828 where: bonds (distance) C4'-P energy: -59.852 bonds (distance) P-C4' energy: -56.062 flat angles C4'-P-C4' energy: -59.134 flat angles P-C4'-P energy: -41.155 tors. eta vs tors. theta energy: -71.179 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: 8 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -770.526457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.526457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.526457 (E_RNA) where: Base-Base interactions energy: -485.630 where: short stacking energy: -199.203 Base-Backbone interact. energy: -2.309 local terms energy: -282.587309 where: bonds (distance) C4'-P energy: -53.367 bonds (distance) P-C4' energy: -70.244 flat angles C4'-P-C4' energy: -69.233 flat angles P-C4'-P energy: -37.829 tors. eta vs tors. theta energy: -51.915 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: 6, replica: 3 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -738.397032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.397032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.397032 (E_RNA) where: Base-Base interactions energy: -482.343 where: short stacking energy: -222.016 Base-Backbone interact. energy: 5.020 local terms energy: -261.074015 where: bonds (distance) C4'-P energy: -50.531 bonds (distance) P-C4' energy: -58.844 flat angles C4'-P-C4' energy: -66.529 flat angles P-C4'-P energy: -37.379 tors. eta vs tors. theta energy: -47.791 Dist. restrs. and SS energy: 0.000 (S_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: 161 Temperature: 1.200000 Total energy: -666.801318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.801318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.801318 (E_RNA) where: Base-Base interactions energy: -430.420 where: short stacking energy: -205.064 Base-Backbone interact. energy: 1.464 local terms energy: -237.844961 where: bonds (distance) C4'-P energy: -50.035 bonds (distance) P-C4' energy: -49.062 flat angles C4'-P-C4' energy: -55.902 flat angles P-C4'-P energy: -34.083 tors. eta vs tors. theta energy: -48.763 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: 8, replica: 5 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -420.231668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.231668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.231668 (E_RNA) where: Base-Base interactions energy: -212.285 where: short stacking energy: -114.130 Base-Backbone interact. energy: -0.834 local terms energy: -207.112139 where: bonds (distance) C4'-P energy: -50.848 bonds (distance) P-C4' energy: -51.327 flat angles C4'-P-C4' energy: -48.121 flat angles P-C4'-P energy: -45.236 tors. eta vs tors. theta energy: -11.580 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: 2 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -387.085788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.085788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.085788 (E_RNA) where: Base-Base interactions energy: -190.645 where: short stacking energy: -118.745 Base-Backbone interact. energy: 4.594 local terms energy: -201.034608 where: bonds (distance) C4'-P energy: -52.257 bonds (distance) P-C4' energy: -65.123 flat angles C4'-P-C4' energy: -52.052 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -13.522 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: 10, replica: 7 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -281.275333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.275333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.275333 (E_RNA) where: Base-Base interactions energy: -107.105 where: short stacking energy: -89.585 Base-Backbone interact. energy: 0.437 local terms energy: -174.607646 where: bonds (distance) C4'-P energy: -46.525 bonds (distance) P-C4' energy: -52.793 flat angles C4'-P-C4' energy: -47.829 flat angles P-C4'-P energy: -35.095 tors. eta vs tors. theta energy: 7.635 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: 1, replica: 6 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1016.818867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.818867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.818867 (E_RNA) where: Base-Base interactions energy: -685.998 where: short stacking energy: -319.603 Base-Backbone interact. energy: -2.644 local terms energy: -328.177283 where: bonds (distance) C4'-P energy: -64.683 bonds (distance) P-C4' energy: -59.172 flat angles C4'-P-C4' energy: -62.866 flat angles P-C4'-P energy: -41.206 tors. eta vs tors. theta energy: -100.250 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: 2, replica: 10 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -960.020144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.020144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.020144 (E_RNA) where: Base-Base interactions energy: -651.914 where: short stacking energy: -266.989 Base-Backbone interact. energy: -2.718 local terms energy: -305.387457 where: bonds (distance) C4'-P energy: -60.070 bonds (distance) P-C4' energy: -57.458 flat angles C4'-P-C4' energy: -69.525 flat angles P-C4'-P energy: -43.852 tors. eta vs tors. theta energy: -74.483 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: 9 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -937.498066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.498066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.498066 (E_RNA) where: Base-Base interactions energy: -626.525 where: short stacking energy: -260.842 Base-Backbone interact. energy: 0.277 local terms energy: -311.250306 where: bonds (distance) C4'-P energy: -64.458 bonds (distance) P-C4' energy: -58.534 flat angles C4'-P-C4' energy: -65.085 flat angles P-C4'-P energy: -47.112 tors. eta vs tors. theta energy: -76.061 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: 4, replica: 1 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -867.733483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.733483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.733483 (E_RNA) where: Base-Base interactions energy: -586.878 where: short stacking energy: -266.332 Base-Backbone interact. energy: -0.403 local terms energy: -280.451677 where: bonds (distance) C4'-P energy: -45.490 bonds (distance) P-C4' energy: -56.238 flat angles C4'-P-C4' energy: -65.393 flat angles P-C4'-P energy: -43.478 tors. eta vs tors. theta energy: -69.852 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: 5, replica: 8 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -784.173790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.173790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.173790 (E_RNA) where: Base-Base interactions energy: -516.393 where: short stacking energy: -204.097 Base-Backbone interact. energy: -0.581 local terms energy: -267.199989 where: bonds (distance) C4'-P energy: -55.776 bonds (distance) P-C4' energy: -52.647 flat angles C4'-P-C4' energy: -63.380 flat angles P-C4'-P energy: -45.423 tors. eta vs tors. theta energy: -49.974 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: 3 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -769.091817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.091817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.091817 (E_RNA) where: Base-Base interactions energy: -520.974 where: short stacking energy: -230.183 Base-Backbone interact. energy: -1.561 local terms energy: -246.557597 where: bonds (distance) C4'-P energy: -48.952 bonds (distance) P-C4' energy: -63.727 flat angles C4'-P-C4' energy: -52.722 flat angles P-C4'-P energy: -33.995 tors. eta vs tors. theta energy: -47.160 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: 7, replica: 4 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -684.722119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.722119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.722119 (E_RNA) where: Base-Base interactions energy: -438.637 where: short stacking energy: -183.586 Base-Backbone interact. energy: -1.267 local terms energy: -244.817362 where: bonds (distance) C4'-P energy: -37.268 bonds (distance) P-C4' energy: -56.997 flat angles C4'-P-C4' energy: -59.706 flat angles P-C4'-P energy: -31.610 tors. eta vs tors. theta energy: -59.236 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: 5 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -394.698629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.698629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.698629 (E_RNA) where: Base-Base interactions energy: -202.177 where: short stacking energy: -115.220 Base-Backbone interact. energy: -0.125 local terms energy: -192.397219 where: bonds (distance) C4'-P energy: -59.829 bonds (distance) P-C4' energy: -57.297 flat angles C4'-P-C4' energy: -46.152 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -12.925 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: 9, replica: 2 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -355.653617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.653617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.653617 (E_RNA) where: Base-Base interactions energy: -166.029 where: short stacking energy: -87.048 Base-Backbone interact. energy: -0.699 local terms energy: -188.925339 where: bonds (distance) C4'-P energy: -49.851 bonds (distance) P-C4' energy: -64.778 flat angles C4'-P-C4' energy: -38.316 flat angles P-C4'-P energy: -37.366 tors. eta vs tors. theta energy: 1.386 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: 10, replica: 7 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -272.061253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.061253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.061253 (E_RNA) where: Base-Base interactions energy: -106.477 where: short stacking energy: -84.300 Base-Backbone interact. energy: -1.382 local terms energy: -164.201752 where: bonds (distance) C4'-P energy: -57.384 bonds (distance) P-C4' energy: -56.523 flat angles C4'-P-C4' energy: -44.420 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: 10.458 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: 6 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1014.462081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.462081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.462081 (E_RNA) where: Base-Base interactions energy: -674.996 where: short stacking energy: -312.597 Base-Backbone interact. energy: -1.584 local terms energy: -337.881721 where: bonds (distance) C4'-P energy: -57.846 bonds (distance) P-C4' energy: -61.205 flat angles C4'-P-C4' energy: -70.470 flat angles P-C4'-P energy: -49.637 tors. eta vs tors. theta energy: -98.723 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: 2, replica: 9 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -927.529950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.529950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.529950 (E_RNA) where: Base-Base interactions energy: -619.277 where: short stacking energy: -258.583 Base-Backbone interact. energy: 0.016 local terms energy: -308.269459 where: bonds (distance) C4'-P energy: -56.811 bonds (distance) P-C4' energy: -61.734 flat angles C4'-P-C4' energy: -73.807 flat angles P-C4'-P energy: -42.529 tors. eta vs tors. theta energy: -73.388 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: 3, replica: 10 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -921.244837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.244837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.244837 (E_RNA) where: Base-Base interactions energy: -633.253 where: short stacking energy: -260.620 Base-Backbone interact. energy: -0.348 local terms energy: -287.644374 where: bonds (distance) C4'-P energy: -59.524 bonds (distance) P-C4' energy: -55.359 flat angles C4'-P-C4' energy: -60.235 flat angles P-C4'-P energy: -40.610 tors. eta vs tors. theta energy: -71.915 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: 4, replica: 1 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -872.878377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.878377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.878377 (E_RNA) where: Base-Base interactions energy: -579.515 where: short stacking energy: -264.844 Base-Backbone interact. energy: -0.852 local terms energy: -292.511511 where: bonds (distance) C4'-P energy: -63.998 bonds (distance) P-C4' energy: -46.500 flat angles C4'-P-C4' energy: -60.368 flat angles P-C4'-P energy: -44.872 tors. eta vs tors. theta energy: -76.774 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: 5, replica: 8 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -767.664588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.664588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.664588 (E_RNA) where: Base-Base interactions energy: -519.693 where: short stacking energy: -224.482 Base-Backbone interact. energy: -0.575 local terms energy: -247.396171 where: bonds (distance) C4'-P energy: -44.222 bonds (distance) P-C4' energy: -58.113 flat angles C4'-P-C4' energy: -53.332 flat angles P-C4'-P energy: -40.850 tors. eta vs tors. theta energy: -50.879 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: 6, replica: 3 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -775.547462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.547462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.547462 (E_RNA) where: Base-Base interactions energy: -507.611 where: short stacking energy: -228.005 Base-Backbone interact. energy: -0.647 local terms energy: -267.289116 where: bonds (distance) C4'-P energy: -62.400 bonds (distance) P-C4' energy: -50.030 flat angles C4'-P-C4' energy: -48.699 flat angles P-C4'-P energy: -46.141 tors. eta vs tors. theta energy: -60.019 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: 4 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -671.332893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.332893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.332893 (E_RNA) where: Base-Base interactions energy: -430.733 where: short stacking energy: -188.398 Base-Backbone interact. energy: 0.303 local terms energy: -240.902834 where: bonds (distance) C4'-P energy: -60.143 bonds (distance) P-C4' energy: -59.121 flat angles C4'-P-C4' energy: -54.064 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -41.616 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: 8, replica: 5 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -426.795688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.795688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.795688 (E_RNA) where: Base-Base interactions energy: -249.966 where: short stacking energy: -138.836 Base-Backbone interact. energy: -0.838 local terms energy: -175.990817 where: bonds (distance) C4'-P energy: -49.566 bonds (distance) P-C4' energy: -61.058 flat angles C4'-P-C4' energy: -42.182 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -10.051 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: 2 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -344.189636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.189636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.189636 (E_RNA) where: Base-Base interactions energy: -177.387 where: short stacking energy: -80.579 Base-Backbone interact. energy: -2.168 local terms energy: -164.635460 where: bonds (distance) C4'-P energy: -51.866 bonds (distance) P-C4' energy: -52.416 flat angles C4'-P-C4' energy: -41.097 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: 2.884 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: 7 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -252.689077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.689077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.689077 (E_RNA) where: Base-Base interactions energy: -86.160 where: short stacking energy: -72.566 Base-Backbone interact. energy: -1.630 local terms energy: -164.899171 where: bonds (distance) C4'-P energy: -56.747 bonds (distance) P-C4' energy: -48.601 flat angles C4'-P-C4' energy: -43.572 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: 12.027 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: 6 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1027.861145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.861145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.861145 (E_RNA) where: Base-Base interactions energy: -683.334 where: short stacking energy: -321.233 Base-Backbone interact. energy: -0.221 local terms energy: -344.305968 where: bonds (distance) C4'-P energy: -66.658 bonds (distance) P-C4' energy: -67.050 flat angles C4'-P-C4' energy: -67.498 flat angles P-C4'-P energy: -45.165 tors. eta vs tors. theta energy: -97.935 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: 2, replica: 9 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -955.962595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.962595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.962595 (E_RNA) where: Base-Base interactions energy: -667.038 where: short stacking energy: -294.172 Base-Backbone interact. energy: -1.448 local terms energy: -287.476327 where: bonds (distance) C4'-P energy: -58.643 bonds (distance) P-C4' energy: -50.655 flat angles C4'-P-C4' energy: -68.742 flat angles P-C4'-P energy: -32.211 tors. eta vs tors. theta energy: -77.226 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: 10 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -953.310942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.310942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.310942 (E_RNA) where: Base-Base interactions energy: -661.613 where: short stacking energy: -276.774 Base-Backbone interact. energy: 2.765 local terms energy: -294.463483 where: bonds (distance) C4'-P energy: -56.467 bonds (distance) P-C4' energy: -55.365 flat angles C4'-P-C4' energy: -62.360 flat angles P-C4'-P energy: -51.289 tors. eta vs tors. theta energy: -68.982 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: 4, replica: 1 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -894.855330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.855330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.855330 (E_RNA) where: Base-Base interactions energy: -595.431 where: short stacking energy: -287.253 Base-Backbone interact. energy: -0.062 local terms energy: -299.362654 where: bonds (distance) C4'-P energy: -56.420 bonds (distance) P-C4' energy: -53.886 flat angles C4'-P-C4' energy: -62.269 flat angles P-C4'-P energy: -40.366 tors. eta vs tors. theta energy: -86.422 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: 5, replica: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -799.346870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.346870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.346870 (E_RNA) where: Base-Base interactions energy: -524.535 where: short stacking energy: -229.561 Base-Backbone interact. energy: -1.449 local terms energy: -273.362822 where: bonds (distance) C4'-P energy: -52.503 bonds (distance) P-C4' energy: -53.381 flat angles C4'-P-C4' energy: -62.088 flat angles P-C4'-P energy: -48.894 tors. eta vs tors. theta energy: -56.497 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: 6, replica: 3 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -755.378387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.378387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.378387 (E_RNA) where: Base-Base interactions energy: -492.395 where: short stacking energy: -225.185 Base-Backbone interact. energy: -0.747 local terms energy: -262.237239 where: bonds (distance) C4'-P energy: -45.799 bonds (distance) P-C4' energy: -56.905 flat angles C4'-P-C4' energy: -66.322 flat angles P-C4'-P energy: -34.747 tors. eta vs tors. theta energy: -58.464 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: 7, replica: 4 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -646.583242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.583242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.583242 (E_RNA) where: Base-Base interactions energy: -421.426 where: short stacking energy: -185.729 Base-Backbone interact. energy: -1.114 local terms energy: -224.043316 where: bonds (distance) C4'-P energy: -41.530 bonds (distance) P-C4' energy: -50.313 flat angles C4'-P-C4' energy: -52.654 flat angles P-C4'-P energy: -36.891 tors. eta vs tors. theta energy: -42.655 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: 8, replica: 5 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -429.383814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.383814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.383814 (E_RNA) where: Base-Base interactions energy: -234.417 where: short stacking energy: -122.713 Base-Backbone interact. energy: 2.994 local terms energy: -197.961635 where: bonds (distance) C4'-P energy: -50.888 bonds (distance) P-C4' energy: -58.931 flat angles C4'-P-C4' energy: -51.320 flat angles P-C4'-P energy: -28.980 tors. eta vs tors. theta energy: -7.842 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: 9, replica: 7 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -272.158563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.158563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.158563 (E_RNA) where: Base-Base interactions energy: -91.259 where: short stacking energy: -72.044 Base-Backbone interact. energy: 0.117 local terms energy: -181.016671 where: bonds (distance) C4'-P energy: -45.501 bonds (distance) P-C4' energy: -64.911 flat angles C4'-P-C4' energy: -36.523 flat angles P-C4'-P energy: -32.627 tors. eta vs tors. theta energy: -1.455 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: 10, replica: 2 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -268.965023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.965023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.965023 (E_RNA) where: Base-Base interactions energy: -96.695 where: short stacking energy: -82.535 Base-Backbone interact. energy: 0.654 local terms energy: -172.924352 where: bonds (distance) C4'-P energy: -56.787 bonds (distance) P-C4' energy: -44.696 flat angles C4'-P-C4' energy: -47.046 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -2.723 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: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1029.316532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.316532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.316532 (E_RNA) where: Base-Base interactions energy: -707.697 where: short stacking energy: -319.666 Base-Backbone interact. energy: -1.524 local terms energy: -320.095148 where: bonds (distance) C4'-P energy: -60.699 bonds (distance) P-C4' energy: -61.850 flat angles C4'-P-C4' energy: -60.808 flat angles P-C4'-P energy: -42.432 tors. eta vs tors. theta energy: -94.306 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: 2, replica: 9 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -946.753049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.753049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.753049 (E_RNA) where: Base-Base interactions energy: -645.282 where: short stacking energy: -274.355 Base-Backbone interact. energy: -1.376 local terms energy: -300.094970 where: bonds (distance) C4'-P energy: -55.581 bonds (distance) P-C4' energy: -61.796 flat angles C4'-P-C4' energy: -61.891 flat angles P-C4'-P energy: -52.361 tors. eta vs tors. theta energy: -68.465 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: 3, replica: 10 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -932.420523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.420523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.420523 (E_RNA) where: Base-Base interactions energy: -637.201 where: short stacking energy: -274.430 Base-Backbone interact. energy: -1.569 local terms energy: -293.650594 where: bonds (distance) C4'-P energy: -62.246 bonds (distance) P-C4' energy: -61.491 flat angles C4'-P-C4' energy: -63.918 flat angles P-C4'-P energy: -39.854 tors. eta vs tors. theta energy: -66.141 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: 1 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -910.344924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.344924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.344924 (E_RNA) where: Base-Base interactions energy: -607.319 where: short stacking energy: -286.911 Base-Backbone interact. energy: -0.285 local terms energy: -302.741078 where: bonds (distance) C4'-P energy: -55.518 bonds (distance) P-C4' energy: -63.699 flat angles C4'-P-C4' energy: -51.045 flat angles P-C4'-P energy: -51.382 tors. eta vs tors. theta energy: -81.096 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: 5, replica: 8 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -783.866231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.866231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.866231 (E_RNA) where: Base-Base interactions energy: -515.980 where: short stacking energy: -225.650 Base-Backbone interact. energy: -1.003 local terms energy: -266.882773 where: bonds (distance) C4'-P energy: -60.027 bonds (distance) P-C4' energy: -62.662 flat angles C4'-P-C4' energy: -58.970 flat angles P-C4'-P energy: -28.346 tors. eta vs tors. theta energy: -56.878 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: 6, replica: 3 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -761.671510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.671510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.671510 (E_RNA) where: Base-Base interactions energy: -512.361 where: short stacking energy: -230.433 Base-Backbone interact. energy: -1.279 local terms energy: -248.031352 where: bonds (distance) C4'-P energy: -45.770 bonds (distance) P-C4' energy: -47.168 flat angles C4'-P-C4' energy: -57.478 flat angles P-C4'-P energy: -44.068 tors. eta vs tors. theta energy: -53.548 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: 7, replica: 4 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -688.452487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.452487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.452487 (E_RNA) where: Base-Base interactions energy: -444.536 where: short stacking energy: -194.891 Base-Backbone interact. energy: 0.531 local terms energy: -244.447694 where: bonds (distance) C4'-P energy: -49.774 bonds (distance) P-C4' energy: -51.244 flat angles C4'-P-C4' energy: -50.124 flat angles P-C4'-P energy: -41.377 tors. eta vs tors. theta energy: -51.928 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: 8, replica: 5 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -416.871470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.871470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.871470 (E_RNA) where: Base-Base interactions energy: -213.835 where: short stacking energy: -128.165 Base-Backbone interact. energy: -1.280 local terms energy: -201.756613 where: bonds (distance) C4'-P energy: -48.844 bonds (distance) P-C4' energy: -55.455 flat angles C4'-P-C4' energy: -49.821 flat angles P-C4'-P energy: -34.217 tors. eta vs tors. theta energy: -13.418 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: 9, replica: 7 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -278.943832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.943832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.943832 (E_RNA) where: Base-Base interactions energy: -109.346 where: short stacking energy: -98.769 Base-Backbone interact. energy: -0.954 local terms energy: -168.643836 where: bonds (distance) C4'-P energy: -49.946 bonds (distance) P-C4' energy: -49.361 flat angles C4'-P-C4' energy: -50.753 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: 2.264 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: 10, replica: 2 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -258.142931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.142931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.142931 (E_RNA) where: Base-Base interactions energy: -73.168 where: short stacking energy: -69.425 Base-Backbone interact. energy: -1.455 local terms energy: -183.520052 where: bonds (distance) C4'-P energy: -60.816 bonds (distance) P-C4' energy: -60.518 flat angles C4'-P-C4' energy: -43.054 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: 4.189 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: 1, replica: 6 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1040.657340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.657340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.657340 (E_RNA) where: Base-Base interactions energy: -691.941 where: short stacking energy: -300.387 Base-Backbone interact. energy: -0.074 local terms energy: -348.642040 where: bonds (distance) C4'-P energy: -68.299 bonds (distance) P-C4' energy: -68.210 flat angles C4'-P-C4' energy: -71.172 flat angles P-C4'-P energy: -45.828 tors. eta vs tors. theta energy: -95.132 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: 2, replica: 9 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -955.563375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.563375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.563375 (E_RNA) where: Base-Base interactions energy: -655.436 where: short stacking energy: -271.228 Base-Backbone interact. energy: 0.130 local terms energy: -300.257565 where: bonds (distance) C4'-P energy: -63.460 bonds (distance) P-C4' energy: -53.989 flat angles C4'-P-C4' energy: -67.506 flat angles P-C4'-P energy: -42.415 tors. eta vs tors. theta energy: -72.887 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: 3, replica: 10 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -937.359219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.359219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.359219 (E_RNA) where: Base-Base interactions energy: -624.424 where: short stacking energy: -263.529 Base-Backbone interact. energy: -1.436 local terms energy: -311.499587 where: bonds (distance) C4'-P energy: -62.294 bonds (distance) P-C4' energy: -70.515 flat angles C4'-P-C4' energy: -66.465 flat angles P-C4'-P energy: -39.250 tors. eta vs tors. theta energy: -72.975 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: 4, replica: 1 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -866.051479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.051479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.051479 (E_RNA) where: Base-Base interactions energy: -593.655 where: short stacking energy: -262.938 Base-Backbone interact. energy: 1.188 local terms energy: -273.583921 where: bonds (distance) C4'-P energy: -46.322 bonds (distance) P-C4' energy: -51.031 flat angles C4'-P-C4' energy: -61.798 flat angles P-C4'-P energy: -36.314 tors. eta vs tors. theta energy: -78.119 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: 5, replica: 3 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -773.168233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.168233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.168233 (E_RNA) where: Base-Base interactions energy: -500.451 where: short stacking energy: -227.733 Base-Backbone interact. energy: -0.841 local terms energy: -271.876709 where: bonds (distance) C4'-P energy: -61.649 bonds (distance) P-C4' energy: -58.229 flat angles C4'-P-C4' energy: -61.247 flat angles P-C4'-P energy: -40.906 tors. eta vs tors. theta energy: -49.846 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: 6, replica: 8 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -785.285602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.285602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.285602 (E_RNA) where: Base-Base interactions energy: -523.173 where: short stacking energy: -220.243 Base-Backbone interact. energy: -0.220 local terms energy: -261.892133 where: bonds (distance) C4'-P energy: -60.638 bonds (distance) P-C4' energy: -58.676 flat angles C4'-P-C4' energy: -55.822 flat angles P-C4'-P energy: -36.169 tors. eta vs tors. theta energy: -50.587 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: 7, replica: 4 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -657.756190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.756190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.756190 (E_RNA) where: Base-Base interactions energy: -430.772 where: short stacking energy: -190.384 Base-Backbone interact. energy: -1.066 local terms energy: -225.918128 where: bonds (distance) C4'-P energy: -56.152 bonds (distance) P-C4' energy: -58.422 flat angles C4'-P-C4' energy: -36.314 flat angles P-C4'-P energy: -33.931 tors. eta vs tors. theta energy: -41.099 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: 8, replica: 5 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -426.553103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.553103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.553103 (E_RNA) where: Base-Base interactions energy: -239.186 where: short stacking energy: -107.496 Base-Backbone interact. energy: 1.572 local terms energy: -188.939048 where: bonds (distance) C4'-P energy: -54.116 bonds (distance) P-C4' energy: -54.103 flat angles C4'-P-C4' energy: -50.513 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -11.512 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: 9, replica: 7 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -331.243502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.243502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.243502 (E_RNA) where: Base-Base interactions energy: -137.713 where: short stacking energy: -75.055 Base-Backbone interact. energy: -0.350 local terms energy: -193.180693 where: bonds (distance) C4'-P energy: -60.481 bonds (distance) P-C4' energy: -60.133 flat angles C4'-P-C4' energy: -44.702 flat angles P-C4'-P energy: -23.954 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: 10, replica: 2 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -262.810971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.810971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.810971 (E_RNA) where: Base-Base interactions energy: -75.377 where: short stacking energy: -58.031 Base-Backbone interact. energy: -1.115 local terms energy: -186.319389 where: bonds (distance) C4'-P energy: -47.731 bonds (distance) P-C4' energy: -67.423 flat angles C4'-P-C4' energy: -45.179 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -0.100 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: 1, replica: 6 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1015.610514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.610514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.610514 (E_RNA) where: Base-Base interactions energy: -681.693 where: short stacking energy: -305.164 Base-Backbone interact. energy: -0.902 local terms energy: -333.015526 where: bonds (distance) C4'-P energy: -58.968 bonds (distance) P-C4' energy: -63.108 flat angles C4'-P-C4' energy: -69.633 flat angles P-C4'-P energy: -50.506 tors. eta vs tors. theta energy: -90.801 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: 2, replica: 9 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -964.734524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.734524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.734524 (E_RNA) where: Base-Base interactions energy: -650.864 where: short stacking energy: -287.188 Base-Backbone interact. energy: -0.030 local terms energy: -313.840875 where: bonds (distance) C4'-P energy: -58.947 bonds (distance) P-C4' energy: -59.204 flat angles C4'-P-C4' energy: -61.322 flat angles P-C4'-P energy: -55.920 tors. eta vs tors. theta energy: -78.448 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: 10 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -927.215402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.215402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.215402 (E_RNA) where: Base-Base interactions energy: -623.133 where: short stacking energy: -269.567 Base-Backbone interact. energy: 0.456 local terms energy: -304.537924 where: bonds (distance) C4'-P energy: -59.970 bonds (distance) P-C4' energy: -53.471 flat angles C4'-P-C4' energy: -62.203 flat angles P-C4'-P energy: -47.240 tors. eta vs tors. theta energy: -81.654 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: 4, replica: 1 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -855.006226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.006226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.006226 (E_RNA) where: Base-Base interactions energy: -574.761 where: short stacking energy: -260.712 Base-Backbone interact. energy: -1.321 local terms energy: -278.924826 where: bonds (distance) C4'-P energy: -58.985 bonds (distance) P-C4' energy: -54.226 flat angles C4'-P-C4' energy: -63.387 flat angles P-C4'-P energy: -33.067 tors. eta vs tors. theta energy: -69.260 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: 5, replica: 3 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -784.251345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.251345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.251345 (E_RNA) where: Base-Base interactions energy: -520.320 where: short stacking energy: -234.880 Base-Backbone interact. energy: -2.860 local terms energy: -261.071406 where: bonds (distance) C4'-P energy: -57.564 bonds (distance) P-C4' energy: -57.752 flat angles C4'-P-C4' energy: -65.860 flat angles P-C4'-P energy: -30.037 tors. eta vs tors. theta energy: -49.858 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: 6, replica: 8 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -762.832767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.832767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.832767 (E_RNA) where: Base-Base interactions energy: -504.711 where: short stacking energy: -221.404 Base-Backbone interact. energy: -0.251 local terms energy: -257.870761 where: bonds (distance) C4'-P energy: -59.256 bonds (distance) P-C4' energy: -55.699 flat angles C4'-P-C4' energy: -50.584 flat angles P-C4'-P energy: -44.115 tors. eta vs tors. theta energy: -48.216 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: 7, replica: 4 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -679.698680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.698680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.698680 (E_RNA) where: Base-Base interactions energy: -448.041 where: short stacking energy: -200.790 Base-Backbone interact. energy: -2.535 local terms energy: -229.122725 where: bonds (distance) C4'-P energy: -51.423 bonds (distance) P-C4' energy: -50.331 flat angles C4'-P-C4' energy: -47.459 flat angles P-C4'-P energy: -35.418 tors. eta vs tors. theta energy: -44.492 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: 8, replica: 5 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -425.540305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.540305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.540305 (E_RNA) where: Base-Base interactions energy: -214.621 where: short stacking energy: -110.903 Base-Backbone interact. energy: -0.954 local terms energy: -209.965180 where: bonds (distance) C4'-P energy: -59.909 bonds (distance) P-C4' energy: -61.763 flat angles C4'-P-C4' energy: -51.175 flat angles P-C4'-P energy: -27.293 tors. eta vs tors. theta energy: -9.825 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: 9, replica: 7 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -295.030672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.030672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.030672 (E_RNA) where: Base-Base interactions energy: -118.614 where: short stacking energy: -81.540 Base-Backbone interact. energy: -0.907 local terms energy: -175.509676 where: bonds (distance) C4'-P energy: -51.124 bonds (distance) P-C4' energy: -66.538 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -33.184 tors. eta vs tors. theta energy: 9.776 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: 10, replica: 2 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -263.065010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.065010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.065010 (E_RNA) where: Base-Base interactions energy: -109.715 where: short stacking energy: -91.833 Base-Backbone interact. energy: -1.272 local terms energy: -152.078364 where: bonds (distance) C4'-P energy: -43.944 bonds (distance) P-C4' energy: -50.287 flat angles C4'-P-C4' energy: -36.678 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -4.086 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: 1, replica: 6 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -988.852742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.852742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.852742 (E_RNA) where: Base-Base interactions energy: -680.429 where: short stacking energy: -292.111 Base-Backbone interact. energy: 1.036 local terms energy: -309.459524 where: bonds (distance) C4'-P energy: -57.919 bonds (distance) P-C4' energy: -61.580 flat angles C4'-P-C4' energy: -67.682 flat angles P-C4'-P energy: -31.749 tors. eta vs tors. theta energy: -90.530 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: 2, replica: 9 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -956.504249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.504249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.504249 (E_RNA) where: Base-Base interactions energy: -644.739 where: short stacking energy: -296.275 Base-Backbone interact. energy: 0.886 local terms energy: -312.651149 where: bonds (distance) C4'-P energy: -56.696 bonds (distance) P-C4' energy: -54.749 flat angles C4'-P-C4' energy: -71.941 flat angles P-C4'-P energy: -45.651 tors. eta vs tors. theta energy: -83.614 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: 3, replica: 10 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -904.663252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.663252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.663252 (E_RNA) where: Base-Base interactions energy: -618.941 where: short stacking energy: -257.341 Base-Backbone interact. energy: -3.180 local terms energy: -282.542082 where: bonds (distance) C4'-P energy: -52.755 bonds (distance) P-C4' energy: -54.452 flat angles C4'-P-C4' energy: -57.168 flat angles P-C4'-P energy: -46.084 tors. eta vs tors. theta energy: -72.083 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: 4, replica: 1 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -870.540505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.540505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.540505 (E_RNA) where: Base-Base interactions energy: -581.300 where: short stacking energy: -270.736 Base-Backbone interact. energy: 0.349 local terms energy: -289.589896 where: bonds (distance) C4'-P energy: -54.845 bonds (distance) P-C4' energy: -59.524 flat angles C4'-P-C4' energy: -59.806 flat angles P-C4'-P energy: -43.027 tors. eta vs tors. theta energy: -72.388 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: 5, replica: 3 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -832.171146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.171146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.171146 (E_RNA) where: Base-Base interactions energy: -549.022 where: short stacking energy: -265.828 Base-Backbone interact. energy: -1.242 local terms energy: -281.906616 where: bonds (distance) C4'-P energy: -60.360 bonds (distance) P-C4' energy: -52.378 flat angles C4'-P-C4' energy: -58.992 flat angles P-C4'-P energy: -35.328 tors. eta vs tors. theta energy: -74.848 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: 6, replica: 8 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -751.510540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.510540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.510540 (E_RNA) where: Base-Base interactions energy: -501.408 where: short stacking energy: -210.536 Base-Backbone interact. energy: -1.021 local terms energy: -249.081692 where: bonds (distance) C4'-P energy: -56.851 bonds (distance) P-C4' energy: -55.499 flat angles C4'-P-C4' energy: -55.225 flat angles P-C4'-P energy: -36.365 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: 4 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -643.127803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.127803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.127803 (E_RNA) where: Base-Base interactions energy: -406.844 where: short stacking energy: -188.954 Base-Backbone interact. energy: -1.351 local terms energy: -234.932957 where: bonds (distance) C4'-P energy: -57.646 bonds (distance) P-C4' energy: -50.755 flat angles C4'-P-C4' energy: -53.548 flat angles P-C4'-P energy: -32.114 tors. eta vs tors. theta energy: -40.870 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: 8, replica: 5 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -475.588500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.588500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.588500 (E_RNA) where: Base-Base interactions energy: -285.510 where: short stacking energy: -135.705 Base-Backbone interact. energy: -0.107 local terms energy: -189.971061 where: bonds (distance) C4'-P energy: -50.818 bonds (distance) P-C4' energy: -46.870 flat angles C4'-P-C4' energy: -37.588 flat angles P-C4'-P energy: -33.845 tors. eta vs tors. theta energy: -20.851 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: 2 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -282.683054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.683054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.683054 (E_RNA) where: Base-Base interactions energy: -111.050 where: short stacking energy: -79.623 Base-Backbone interact. energy: -0.584 local terms energy: -171.049739 where: bonds (distance) C4'-P energy: -48.723 bonds (distance) P-C4' energy: -66.488 flat angles C4'-P-C4' energy: -42.761 flat angles P-C4'-P energy: -30.142 tors. eta vs tors. theta energy: 17.065 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: 7 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -264.836865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.836865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.836865 (E_RNA) where: Base-Base interactions energy: -102.685 where: short stacking energy: -75.718 Base-Backbone interact. energy: 0.846 local terms energy: -162.997738 where: bonds (distance) C4'-P energy: -41.489 bonds (distance) P-C4' energy: -58.661 flat angles C4'-P-C4' energy: -41.341 flat angles P-C4'-P energy: -30.512 tors. eta vs tors. theta energy: 9.005 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: 1, replica: 6 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -993.451763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.451763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.451763 (E_RNA) where: Base-Base interactions energy: -650.239 where: short stacking energy: -303.920 Base-Backbone interact. energy: 1.650 local terms energy: -344.862080 where: bonds (distance) C4'-P energy: -66.688 bonds (distance) P-C4' energy: -64.562 flat angles C4'-P-C4' energy: -67.004 flat angles P-C4'-P energy: -50.575 tors. eta vs tors. theta energy: -96.033 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: 2, replica: 10 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -929.223466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.223466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.223466 (E_RNA) where: Base-Base interactions energy: -629.129 where: short stacking energy: -257.578 Base-Backbone interact. energy: -0.187 local terms energy: -299.907669 where: bonds (distance) C4'-P energy: -56.983 bonds (distance) P-C4' energy: -58.109 flat angles C4'-P-C4' energy: -68.353 flat angles P-C4'-P energy: -48.560 tors. eta vs tors. theta energy: -67.903 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: 3, replica: 9 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -948.369863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.369863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.369863 (E_RNA) where: Base-Base interactions energy: -645.829 where: short stacking energy: -291.811 Base-Backbone interact. energy: -1.628 local terms energy: -300.913275 where: bonds (distance) C4'-P energy: -55.868 bonds (distance) P-C4' energy: -56.034 flat angles C4'-P-C4' energy: -62.614 flat angles P-C4'-P energy: -49.566 tors. eta vs tors. theta energy: -76.831 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: 4, replica: 3 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -876.398399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.398399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.398399 (E_RNA) where: Base-Base interactions energy: -593.828 where: short stacking energy: -259.674 Base-Backbone interact. energy: 0.958 local terms energy: -283.528824 where: bonds (distance) C4'-P energy: -52.066 bonds (distance) P-C4' energy: -56.814 flat angles C4'-P-C4' energy: -58.703 flat angles P-C4'-P energy: -50.905 tors. eta vs tors. theta energy: -65.040 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: 1 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -835.418657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.418657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.418657 (E_RNA) where: Base-Base interactions energy: -559.117 where: short stacking energy: -258.885 Base-Backbone interact. energy: -1.051 local terms energy: -275.251200 where: bonds (distance) C4'-P energy: -43.200 bonds (distance) P-C4' energy: -60.783 flat angles C4'-P-C4' energy: -50.092 flat angles P-C4'-P energy: -45.310 tors. eta vs tors. theta energy: -75.866 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: 6, replica: 8 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -774.105834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.105834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.105834 (E_RNA) where: Base-Base interactions energy: -540.917 where: short stacking energy: -211.955 Base-Backbone interact. energy: -0.857 local terms energy: -232.331940 where: bonds (distance) C4'-P energy: -47.084 bonds (distance) P-C4' energy: -53.946 flat angles C4'-P-C4' energy: -57.727 flat angles P-C4'-P energy: -27.140 tors. eta vs tors. theta energy: -46.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -621.974014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.974014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.974014 (E_RNA) where: Base-Base interactions energy: -393.424 where: short stacking energy: -183.989 Base-Backbone interact. energy: -1.548 local terms energy: -227.001970 where: bonds (distance) C4'-P energy: -56.331 bonds (distance) P-C4' energy: -47.924 flat angles C4'-P-C4' energy: -53.854 flat angles P-C4'-P energy: -34.585 tors. eta vs tors. theta energy: -34.309 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: 8, replica: 5 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -487.579839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.579839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.579839 (E_RNA) where: Base-Base interactions energy: -266.092 where: short stacking energy: -142.771 Base-Backbone interact. energy: -0.187 local terms energy: -221.301517 where: bonds (distance) C4'-P energy: -44.567 bonds (distance) P-C4' energy: -53.268 flat angles C4'-P-C4' energy: -46.580 flat angles P-C4'-P energy: -36.983 tors. eta vs tors. theta energy: -39.904 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: 9, replica: 2 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -309.287852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.287852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.287852 (E_RNA) where: Base-Base interactions energy: -128.430 where: short stacking energy: -112.643 Base-Backbone interact. energy: 0.355 local terms energy: -181.212463 where: bonds (distance) C4'-P energy: -44.146 bonds (distance) P-C4' energy: -58.934 flat angles C4'-P-C4' energy: -39.122 flat angles P-C4'-P energy: -30.456 tors. eta vs tors. theta energy: -8.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -253.237363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.237363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.237363 (E_RNA) where: Base-Base interactions energy: -83.613 where: short stacking energy: -68.071 Base-Backbone interact. energy: 1.464 local terms energy: -171.089177 where: bonds (distance) C4'-P energy: -52.756 bonds (distance) P-C4' energy: -57.062 flat angles C4'-P-C4' energy: -35.547 flat angles P-C4'-P energy: -33.541 tors. eta vs tors. theta energy: 7.817 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: 1, replica: 6 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -994.604256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.604256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.604256 (E_RNA) where: Base-Base interactions energy: -652.755 where: short stacking energy: -309.491 Base-Backbone interact. energy: -0.695 local terms energy: -341.153877 where: bonds (distance) C4'-P energy: -62.847 bonds (distance) P-C4' energy: -62.084 flat angles C4'-P-C4' energy: -68.406 flat angles P-C4'-P energy: -44.569 tors. eta vs tors. theta energy: -103.248 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: 10 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -938.053259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.053259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.053259 (E_RNA) where: Base-Base interactions energy: -628.775 where: short stacking energy: -270.791 Base-Backbone interact. energy: -1.208 local terms energy: -308.070774 where: bonds (distance) C4'-P energy: -60.493 bonds (distance) P-C4' energy: -64.912 flat angles C4'-P-C4' energy: -65.972 flat angles P-C4'-P energy: -37.811 tors. eta vs tors. theta energy: -78.882 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: 3, replica: 3 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -905.046396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.046396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.046396 (E_RNA) where: Base-Base interactions energy: -607.594 where: short stacking energy: -269.372 Base-Backbone interact. energy: -1.199 local terms energy: -296.253929 where: bonds (distance) C4'-P energy: -54.888 bonds (distance) P-C4' energy: -54.469 flat angles C4'-P-C4' energy: -69.644 flat angles P-C4'-P energy: -39.375 tors. eta vs tors. theta energy: -77.878 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: 4, replica: 9 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -883.495925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.495925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.495925 (E_RNA) where: Base-Base interactions energy: -602.555 where: short stacking energy: -249.101 Base-Backbone interact. energy: 0.381 local terms energy: -281.322120 where: bonds (distance) C4'-P energy: -50.004 bonds (distance) P-C4' energy: -59.973 flat angles C4'-P-C4' energy: -67.225 flat angles P-C4'-P energy: -36.661 tors. eta vs tors. theta energy: -67.459 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: 1 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -870.796052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.796052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.796052 (E_RNA) where: Base-Base interactions energy: -577.536 where: short stacking energy: -255.675 Base-Backbone interact. energy: 0.062 local terms energy: -293.322013 where: bonds (distance) C4'-P energy: -56.825 bonds (distance) P-C4' energy: -61.973 flat angles C4'-P-C4' energy: -55.576 flat angles P-C4'-P energy: -40.265 tors. eta vs tors. theta energy: -78.684 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: 8 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -770.337825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.337825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.337825 (E_RNA) where: Base-Base interactions energy: -534.709 where: short stacking energy: -201.901 Base-Backbone interact. energy: -3.590 local terms energy: -232.038236 where: bonds (distance) C4'-P energy: -53.896 bonds (distance) P-C4' energy: -36.365 flat angles C4'-P-C4' energy: -55.917 flat angles P-C4'-P energy: -41.804 tors. eta vs tors. theta energy: -44.056 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: 7, replica: 4 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -676.760234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.760234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.760234 (E_RNA) where: Base-Base interactions energy: -447.414 where: short stacking energy: -189.928 Base-Backbone interact. energy: 2.892 local terms energy: -232.237697 where: bonds (distance) C4'-P energy: -52.374 bonds (distance) P-C4' energy: -51.054 flat angles C4'-P-C4' energy: -53.216 flat angles P-C4'-P energy: -31.921 tors. eta vs tors. theta energy: -43.672 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: 8, replica: 5 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -439.663262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.663262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.663262 (E_RNA) where: Base-Base interactions energy: -234.602 where: short stacking energy: -135.164 Base-Backbone interact. energy: -1.100 local terms energy: -203.960918 where: bonds (distance) C4'-P energy: -41.565 bonds (distance) P-C4' energy: -43.049 flat angles C4'-P-C4' energy: -57.996 flat angles P-C4'-P energy: -33.951 tors. eta vs tors. theta energy: -27.400 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: 9, replica: 2 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -276.937744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.937744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.937744 (E_RNA) where: Base-Base interactions energy: -101.037 where: short stacking energy: -91.180 Base-Backbone interact. energy: -0.964 local terms energy: -174.936964 where: bonds (distance) C4'-P energy: -51.315 bonds (distance) P-C4' energy: -42.703 flat angles C4'-P-C4' energy: -44.323 flat angles P-C4'-P energy: -32.364 tors. eta vs tors. theta energy: -4.232 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: 10, replica: 7 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -249.848764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.848764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.848764 (E_RNA) where: Base-Base interactions energy: -91.075 where: short stacking energy: -61.757 Base-Backbone interact. energy: -1.175 local terms energy: -157.598934 where: bonds (distance) C4'-P energy: -47.806 bonds (distance) P-C4' energy: -61.305 flat angles C4'-P-C4' energy: -42.884 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: 11.914 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: 1, replica: 6 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -993.702259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.702259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.702259 (E_RNA) where: Base-Base interactions energy: -661.564 where: short stacking energy: -296.962 Base-Backbone interact. energy: -1.468 local terms energy: -330.670295 where: bonds (distance) C4'-P energy: -55.526 bonds (distance) P-C4' energy: -65.226 flat angles C4'-P-C4' energy: -69.200 flat angles P-C4'-P energy: -47.495 tors. eta vs tors. theta energy: -93.224 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: 2, replica: 10 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -947.413860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.413860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.413860 (E_RNA) where: Base-Base interactions energy: -644.876 where: short stacking energy: -275.714 Base-Backbone interact. energy: -0.880 local terms energy: -301.658304 where: bonds (distance) C4'-P energy: -50.642 bonds (distance) P-C4' energy: -66.946 flat angles C4'-P-C4' energy: -70.779 flat angles P-C4'-P energy: -41.539 tors. eta vs tors. theta energy: -71.752 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: 3, replica: 3 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -904.343381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.343381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.343381 (E_RNA) where: Base-Base interactions energy: -608.186 where: short stacking energy: -275.498 Base-Backbone interact. energy: -1.115 local terms energy: -295.042741 where: bonds (distance) C4'-P energy: -52.778 bonds (distance) P-C4' energy: -58.098 flat angles C4'-P-C4' energy: -69.464 flat angles P-C4'-P energy: -41.751 tors. eta vs tors. theta energy: -72.951 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: 4, replica: 1 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -899.644247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.644247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.644247 (E_RNA) where: Base-Base interactions energy: -602.434 where: short stacking energy: -281.324 Base-Backbone interact. energy: -1.466 local terms energy: -295.744096 where: bonds (distance) C4'-P energy: -53.651 bonds (distance) P-C4' energy: -57.423 flat angles C4'-P-C4' energy: -64.953 flat angles P-C4'-P energy: -38.899 tors. eta vs tors. theta energy: -80.818 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: 5, replica: 9 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -866.336493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.336493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.336493 (E_RNA) where: Base-Base interactions energy: -594.401 where: short stacking energy: -228.594 Base-Backbone interact. energy: 2.578 local terms energy: -274.512653 where: bonds (distance) C4'-P energy: -47.386 bonds (distance) P-C4' energy: -54.836 flat angles C4'-P-C4' energy: -66.950 flat angles P-C4'-P energy: -44.096 tors. eta vs tors. theta energy: -61.245 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: 6, replica: 4 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -700.297550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.297550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.297550 (E_RNA) where: Base-Base interactions energy: -449.003 where: short stacking energy: -182.488 Base-Backbone interact. energy: 2.838 local terms energy: -254.132770 where: bonds (distance) C4'-P energy: -62.342 bonds (distance) P-C4' energy: -53.213 flat angles C4'-P-C4' energy: -56.905 flat angles P-C4'-P energy: -37.999 tors. eta vs tors. theta energy: -43.674 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: 7, replica: 8 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -746.177459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.177459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.177459 (E_RNA) where: Base-Base interactions energy: -485.989 where: short stacking energy: -228.633 Base-Backbone interact. energy: -1.025 local terms energy: -259.163394 where: bonds (distance) C4'-P energy: -47.199 bonds (distance) P-C4' energy: -57.422 flat angles C4'-P-C4' energy: -59.994 flat angles P-C4'-P energy: -32.940 tors. eta vs tors. theta energy: -61.609 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: 8, replica: 5 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -453.163821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.163821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.163821 (E_RNA) where: Base-Base interactions energy: -277.994 where: short stacking energy: -133.964 Base-Backbone interact. energy: -2.367 local terms energy: -172.802921 where: bonds (distance) C4'-P energy: -54.386 bonds (distance) P-C4' energy: -48.465 flat angles C4'-P-C4' energy: -44.646 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -6.048 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: 9, replica: 2 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -282.291436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.291436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.291436 (E_RNA) where: Base-Base interactions energy: -99.311 where: short stacking energy: -82.724 Base-Backbone interact. energy: -1.208 local terms energy: -181.771984 where: bonds (distance) C4'-P energy: -48.815 bonds (distance) P-C4' energy: -51.362 flat angles C4'-P-C4' energy: -51.713 flat angles P-C4'-P energy: -29.462 tors. eta vs tors. theta energy: -0.420 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: 10, replica: 7 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -280.966902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.966902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.966902 (E_RNA) where: Base-Base interactions energy: -113.589 where: short stacking energy: -82.340 Base-Backbone interact. energy: 0.575 local terms energy: -167.953168 where: bonds (distance) C4'-P energy: -42.159 bonds (distance) P-C4' energy: -55.956 flat angles C4'-P-C4' energy: -43.789 flat angles P-C4'-P energy: -29.506 tors. eta vs tors. theta energy: 3.457 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: 6 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1011.598693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.598693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.598693 (E_RNA) where: Base-Base interactions energy: -674.019 where: short stacking energy: -332.555 Base-Backbone interact. energy: -0.126 local terms energy: -337.453454 where: bonds (distance) C4'-P energy: -61.048 bonds (distance) P-C4' energy: -57.479 flat angles C4'-P-C4' energy: -73.587 flat angles P-C4'-P energy: -43.100 tors. eta vs tors. theta energy: -102.240 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: 10 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -933.822074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.822074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.822074 (E_RNA) where: Base-Base interactions energy: -642.945 where: short stacking energy: -276.832 Base-Backbone interact. energy: -0.549 local terms energy: -290.328257 where: bonds (distance) C4'-P energy: -64.617 bonds (distance) P-C4' energy: -55.749 flat angles C4'-P-C4' energy: -63.996 flat angles P-C4'-P energy: -36.167 tors. eta vs tors. theta energy: -69.799 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: 1 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -888.802888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.802888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.802888 (E_RNA) where: Base-Base interactions energy: -593.627 where: short stacking energy: -257.416 Base-Backbone interact. energy: -1.831 local terms energy: -293.344653 where: bonds (distance) C4'-P energy: -60.273 bonds (distance) P-C4' energy: -57.299 flat angles C4'-P-C4' energy: -61.346 flat angles P-C4'-P energy: -38.205 tors. eta vs tors. theta energy: -76.222 Dist. restrs. and SS energy: 0.000 (S_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: 172 Temperature: 1.050000 Total energy: -856.636466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.636466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.636466 (E_RNA) where: Base-Base interactions energy: -574.972 where: short stacking energy: -265.422 Base-Backbone interact. energy: -2.450 local terms energy: -279.214197 where: bonds (distance) C4'-P energy: -48.993 bonds (distance) P-C4' energy: -53.236 flat angles C4'-P-C4' energy: -65.324 flat angles P-C4'-P energy: -42.855 tors. eta vs tors. theta energy: -68.808 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: 5, replica: 9 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -840.006676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.006676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.006676 (E_RNA) where: Base-Base interactions energy: -574.613 where: short stacking energy: -257.738 Base-Backbone interact. energy: -1.836 local terms energy: -263.557717 where: bonds (distance) C4'-P energy: -48.503 bonds (distance) P-C4' energy: -53.653 flat angles C4'-P-C4' energy: -65.681 flat angles P-C4'-P energy: -28.092 tors. eta vs tors. theta energy: -67.628 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: 6, replica: 4 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -724.288275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.288275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.288275 (E_RNA) where: Base-Base interactions energy: -474.393 where: short stacking energy: -217.471 Base-Backbone interact. energy: -1.466 local terms energy: -248.429363 where: bonds (distance) C4'-P energy: -60.061 bonds (distance) P-C4' energy: -43.383 flat angles C4'-P-C4' energy: -53.874 flat angles P-C4'-P energy: -39.411 tors. eta vs tors. theta energy: -51.701 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: 7, replica: 8 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -683.810745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.810745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.810745 (E_RNA) where: Base-Base interactions energy: -469.819 where: short stacking energy: -188.123 Base-Backbone interact. energy: -0.141 local terms energy: -213.850523 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -54.355 flat angles C4'-P-C4' energy: -57.577 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -39.093 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: 8, replica: 5 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -434.575665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.575665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.575665 (E_RNA) where: Base-Base interactions energy: -259.341 where: short stacking energy: -125.581 Base-Backbone interact. energy: 6.798 local terms energy: -182.033523 where: bonds (distance) C4'-P energy: -49.848 bonds (distance) P-C4' energy: -48.321 flat angles C4'-P-C4' energy: -42.538 flat angles P-C4'-P energy: -32.400 tors. eta vs tors. theta energy: -8.926 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: 2 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -302.870477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.870477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.870477 (E_RNA) where: Base-Base interactions energy: -111.251 where: short stacking energy: -80.828 Base-Backbone interact. energy: 1.118 local terms energy: -192.737953 where: bonds (distance) C4'-P energy: -60.984 bonds (distance) P-C4' energy: -52.154 flat angles C4'-P-C4' energy: -50.666 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -8.246 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: 7 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -256.371024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.371024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.371024 (E_RNA) where: Base-Base interactions energy: -84.768 where: short stacking energy: -71.457 Base-Backbone interact. energy: -0.608 local terms energy: -170.994346 where: bonds (distance) C4'-P energy: -56.101 bonds (distance) P-C4' energy: -55.481 flat angles C4'-P-C4' energy: -44.804 flat angles P-C4'-P energy: -30.445 tors. eta vs tors. theta energy: 15.837 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: 1, replica: 6 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1016.479157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.479157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.479157 (E_RNA) where: Base-Base interactions energy: -671.864 where: short stacking energy: -316.641 Base-Backbone interact. energy: -2.290 local terms energy: -342.325674 where: bonds (distance) C4'-P energy: -63.654 bonds (distance) P-C4' energy: -61.616 flat angles C4'-P-C4' energy: -68.407 flat angles P-C4'-P energy: -53.208 tors. eta vs tors. theta energy: -95.439 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: 10 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -964.261442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.261442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.261442 (E_RNA) where: Base-Base interactions energy: -647.534 where: short stacking energy: -294.160 Base-Backbone interact. energy: -2.869 local terms energy: -313.858063 where: bonds (distance) C4'-P energy: -57.194 bonds (distance) P-C4' energy: -60.879 flat angles C4'-P-C4' energy: -68.986 flat angles P-C4'-P energy: -51.802 tors. eta vs tors. theta energy: -74.997 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: 3, replica: 1 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -883.218456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.218456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.218456 (E_RNA) where: Base-Base interactions energy: -584.898 where: short stacking energy: -270.133 Base-Backbone interact. energy: -2.453 local terms energy: -295.867638 where: bonds (distance) C4'-P energy: -57.573 bonds (distance) P-C4' energy: -58.527 flat angles C4'-P-C4' energy: -69.130 flat angles P-C4'-P energy: -40.222 tors. eta vs tors. theta energy: -70.416 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: 173 Temperature: 1.050000 Total energy: -880.066549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.066549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.066549 (E_RNA) where: Base-Base interactions energy: -602.271 where: short stacking energy: -260.324 Base-Backbone interact. energy: 0.305 local terms energy: -278.099953 where: bonds (distance) C4'-P energy: -58.670 bonds (distance) P-C4' energy: -56.046 flat angles C4'-P-C4' energy: -60.768 flat angles P-C4'-P energy: -28.423 tors. eta vs tors. theta energy: -74.192 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: 5, replica: 3 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -828.640384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.640384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.640384 (E_RNA) where: Base-Base interactions energy: -539.976 where: short stacking energy: -251.169 Base-Backbone interact. energy: -2.855 local terms energy: -285.809561 where: bonds (distance) C4'-P energy: -52.761 bonds (distance) P-C4' energy: -62.219 flat angles C4'-P-C4' energy: -56.745 flat angles P-C4'-P energy: -45.582 tors. eta vs tors. theta energy: -68.502 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: 6, replica: 8 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -704.843437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.843437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.843437 (E_RNA) where: Base-Base interactions energy: -455.285 where: short stacking energy: -199.851 Base-Backbone interact. energy: 0.178 local terms energy: -249.736320 where: bonds (distance) C4'-P energy: -55.041 bonds (distance) P-C4' energy: -52.906 flat angles C4'-P-C4' energy: -61.800 flat angles P-C4'-P energy: -37.341 tors. eta vs tors. theta energy: -42.647 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: 4 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -680.109265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.109265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.109265 (E_RNA) where: Base-Base interactions energy: -455.238 where: short stacking energy: -187.787 Base-Backbone interact. energy: 0.022 local terms energy: -224.893054 where: bonds (distance) C4'-P energy: -58.437 bonds (distance) P-C4' energy: -56.139 flat angles C4'-P-C4' energy: -49.530 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -40.617 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: 2 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -325.402608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.402608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.402608 (E_RNA) where: Base-Base interactions energy: -144.590 where: short stacking energy: -96.332 Base-Backbone interact. energy: 0.508 local terms energy: -181.321275 where: bonds (distance) C4'-P energy: -50.689 bonds (distance) P-C4' energy: -58.007 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -35.173 tors. eta vs tors. theta energy: -4.017 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: 9, replica: 5 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -398.666826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.666826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.666826 (E_RNA) where: Base-Base interactions energy: -228.222 where: short stacking energy: -114.448 Base-Backbone interact. energy: -0.305 local terms energy: -170.139906 where: bonds (distance) C4'-P energy: -53.029 bonds (distance) P-C4' energy: -42.438 flat angles C4'-P-C4' energy: -40.940 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -11.945 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: 10, replica: 7 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -234.082659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.082659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.082659 (E_RNA) where: Base-Base interactions energy: -79.994 where: short stacking energy: -61.276 Base-Backbone interact. energy: -2.552 local terms energy: -151.536941 where: bonds (distance) C4'-P energy: -59.570 bonds (distance) P-C4' energy: -49.121 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: 15.746 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: 6 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1008.201953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.201953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.201953 (E_RNA) where: Base-Base interactions energy: -658.716 where: short stacking energy: -310.473 Base-Backbone interact. energy: 1.067 local terms energy: -350.552760 where: bonds (distance) C4'-P energy: -67.447 bonds (distance) P-C4' energy: -61.223 flat angles C4'-P-C4' energy: -69.457 flat angles P-C4'-P energy: -53.044 tors. eta vs tors. theta energy: -99.382 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: 10 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -963.929872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.929872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.929872 (E_RNA) where: Base-Base interactions energy: -663.593 where: short stacking energy: -287.884 Base-Backbone interact. energy: 0.092 local terms energy: -300.428515 where: bonds (distance) C4'-P energy: -61.479 bonds (distance) P-C4' energy: -56.853 flat angles C4'-P-C4' energy: -60.846 flat angles P-C4'-P energy: -46.335 tors. eta vs tors. theta energy: -74.916 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: 1 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -899.170285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.170285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.170285 (E_RNA) where: Base-Base interactions energy: -608.633 where: short stacking energy: -290.440 Base-Backbone interact. energy: -1.719 local terms energy: -288.817838 where: bonds (distance) C4'-P energy: -64.683 bonds (distance) P-C4' energy: -48.526 flat angles C4'-P-C4' energy: -56.804 flat angles P-C4'-P energy: -42.221 tors. eta vs tors. theta energy: -76.584 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: 4, replica: 9 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -875.785360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.785360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.785360 (E_RNA) where: Base-Base interactions energy: -591.750 where: short stacking energy: -253.052 Base-Backbone interact. energy: -1.387 local terms energy: -282.648711 where: bonds (distance) C4'-P energy: -55.963 bonds (distance) P-C4' energy: -52.905 flat angles C4'-P-C4' energy: -61.972 flat angles P-C4'-P energy: -39.009 tors. eta vs tors. theta energy: -72.800 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: 5, replica: 8 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -761.986680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.986680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.986680 (E_RNA) where: Base-Base interactions energy: -511.268 where: short stacking energy: -211.625 Base-Backbone interact. energy: -2.648 local terms energy: -248.070599 where: bonds (distance) C4'-P energy: -52.315 bonds (distance) P-C4' energy: -52.147 flat angles C4'-P-C4' energy: -60.955 flat angles P-C4'-P energy: -35.151 tors. eta vs tors. theta energy: -47.504 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: 6, replica: 3 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -804.246563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.246563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.246563 (E_RNA) where: Base-Base interactions energy: -540.534 where: short stacking energy: -233.716 Base-Backbone interact. energy: -1.076 local terms energy: -262.636324 where: bonds (distance) C4'-P energy: -53.392 bonds (distance) P-C4' energy: -47.320 flat angles C4'-P-C4' energy: -68.626 flat angles P-C4'-P energy: -38.481 tors. eta vs tors. theta energy: -54.817 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: 7, replica: 4 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -669.218682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.218682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.218682 (E_RNA) where: Base-Base interactions energy: -429.394 where: short stacking energy: -186.899 Base-Backbone interact. energy: 0.273 local terms energy: -240.097904 where: bonds (distance) C4'-P energy: -48.146 bonds (distance) P-C4' energy: -59.240 flat angles C4'-P-C4' energy: -46.809 flat angles P-C4'-P energy: -29.003 tors. eta vs tors. theta energy: -56.899 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: 8, replica: 2 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -297.031449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.031449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.031449 (E_RNA) where: Base-Base interactions energy: -106.643 where: short stacking energy: -98.527 Base-Backbone interact. energy: -2.658 local terms energy: -187.730694 where: bonds (distance) C4'-P energy: -48.420 bonds (distance) P-C4' energy: -62.139 flat angles C4'-P-C4' energy: -46.092 flat angles P-C4'-P energy: -31.130 tors. eta vs tors. theta energy: 0.051 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: 5 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -409.949723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.949723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.949723 (E_RNA) where: Base-Base interactions energy: -216.081 where: short stacking energy: -122.109 Base-Backbone interact. energy: 1.379 local terms energy: -195.248324 where: bonds (distance) C4'-P energy: -49.782 bonds (distance) P-C4' energy: -36.575 flat angles C4'-P-C4' energy: -52.877 flat angles P-C4'-P energy: -41.142 tors. eta vs tors. theta energy: -14.872 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: 10, replica: 7 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -259.160548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.160548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.160548 (E_RNA) where: Base-Base interactions energy: -104.743 where: short stacking energy: -95.119 Base-Backbone interact. energy: 0.039 local terms energy: -154.456796 where: bonds (distance) C4'-P energy: -44.029 bonds (distance) P-C4' energy: -52.489 flat angles C4'-P-C4' energy: -41.772 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: 6.148 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: 6 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1004.573129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.573129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.573129 (E_RNA) where: Base-Base interactions energy: -669.956 where: short stacking energy: -326.322 Base-Backbone interact. energy: -0.361 local terms energy: -334.256875 where: bonds (distance) C4'-P energy: -65.658 bonds (distance) P-C4' energy: -61.248 flat angles C4'-P-C4' energy: -67.721 flat angles P-C4'-P energy: -43.099 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: 10 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -934.995215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.995215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.995215 (E_RNA) where: Base-Base interactions energy: -637.026 where: short stacking energy: -267.169 Base-Backbone interact. energy: 0.528 local terms energy: -298.497271 where: bonds (distance) C4'-P energy: -58.444 bonds (distance) P-C4' energy: -59.376 flat angles C4'-P-C4' energy: -68.896 flat angles P-C4'-P energy: -42.013 tors. eta vs tors. theta energy: -69.769 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: 3, replica: 1 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -859.574638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.574638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.574638 (E_RNA) where: Base-Base interactions energy: -572.140 where: short stacking energy: -274.645 Base-Backbone interact. energy: -0.127 local terms energy: -287.307981 where: bonds (distance) C4'-P energy: -57.521 bonds (distance) P-C4' energy: -51.442 flat angles C4'-P-C4' energy: -65.340 flat angles P-C4'-P energy: -44.387 tors. eta vs tors. theta energy: -68.618 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: 175 Temperature: 1.050000 Total energy: -916.924365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.924365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.924365 (E_RNA) where: Base-Base interactions energy: -637.900 where: short stacking energy: -285.845 Base-Backbone interact. energy: -1.850 local terms energy: -277.174027 where: bonds (distance) C4'-P energy: -46.501 bonds (distance) P-C4' energy: -43.185 flat angles C4'-P-C4' energy: -62.112 flat angles P-C4'-P energy: -48.711 tors. eta vs tors. theta energy: -76.666 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: 5, replica: 8 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -800.319417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.319417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.319417 (E_RNA) where: Base-Base interactions energy: -528.971 where: short stacking energy: -241.290 Base-Backbone interact. energy: -1.942 local terms energy: -269.406472 where: bonds (distance) C4'-P energy: -48.106 bonds (distance) P-C4' energy: -54.489 flat angles C4'-P-C4' energy: -63.148 flat angles P-C4'-P energy: -40.392 tors. eta vs tors. theta energy: -63.271 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: 6, replica: 3 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -781.975395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.975395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.975395 (E_RNA) where: Base-Base interactions energy: -525.950 where: short stacking energy: -227.741 Base-Backbone interact. energy: -0.854 local terms energy: -255.171562 where: bonds (distance) C4'-P energy: -48.492 bonds (distance) P-C4' energy: -60.882 flat angles C4'-P-C4' energy: -59.810 flat angles P-C4'-P energy: -32.863 tors. eta vs tors. theta energy: -53.125 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: 7, replica: 4 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -643.659785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.659785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.659785 (E_RNA) where: Base-Base interactions energy: -419.156 where: short stacking energy: -174.516 Base-Backbone interact. energy: 0.228 local terms energy: -224.731434 where: bonds (distance) C4'-P energy: -54.367 bonds (distance) P-C4' energy: -48.430 flat angles C4'-P-C4' energy: -57.233 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -41.929 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: 8, replica: 5 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -457.076304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.076304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.076304 (E_RNA) where: Base-Base interactions energy: -235.589 where: short stacking energy: -139.306 Base-Backbone interact. energy: -0.721 local terms energy: -220.766933 where: bonds (distance) C4'-P energy: -55.509 bonds (distance) P-C4' energy: -50.865 flat angles C4'-P-C4' energy: -61.385 flat angles P-C4'-P energy: -28.661 tors. eta vs tors. theta energy: -24.347 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: 2 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -277.773600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.773600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.773600 (E_RNA) where: Base-Base interactions energy: -97.988 where: short stacking energy: -74.418 Base-Backbone interact. energy: -0.933 local terms energy: -178.852708 where: bonds (distance) C4'-P energy: -61.135 bonds (distance) P-C4' energy: -51.413 flat angles C4'-P-C4' energy: -45.056 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: 0.902 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: 10, replica: 7 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -259.931171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.931171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.931171 (E_RNA) where: Base-Base interactions energy: -91.099 where: short stacking energy: -71.966 Base-Backbone interact. energy: -1.179 local terms energy: -167.653133 where: bonds (distance) C4'-P energy: -51.886 bonds (distance) P-C4' energy: -42.631 flat angles C4'-P-C4' energy: -45.529 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -2.753 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: 1, replica: 6 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1005.062543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.062543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.062543 (E_RNA) where: Base-Base interactions energy: -659.081 where: short stacking energy: -315.085 Base-Backbone interact. energy: -0.328 local terms energy: -345.654295 where: bonds (distance) C4'-P energy: -61.035 bonds (distance) P-C4' energy: -65.423 flat angles C4'-P-C4' energy: -77.100 flat angles P-C4'-P energy: -44.136 tors. eta vs tors. theta energy: -97.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -923.878905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.878905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.878905 (E_RNA) where: Base-Base interactions energy: -612.182 where: short stacking energy: -260.020 Base-Backbone interact. energy: -0.484 local terms energy: -311.212603 where: bonds (distance) C4'-P energy: -59.031 bonds (distance) P-C4' energy: -59.609 flat angles C4'-P-C4' energy: -68.074 flat angles P-C4'-P energy: -50.186 tors. eta vs tors. theta energy: -74.313 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: 3, replica: 9 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -917.756935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.756935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.756935 (E_RNA) where: Base-Base interactions energy: -633.167 where: short stacking energy: -280.099 Base-Backbone interact. energy: -2.005 local terms energy: -282.584172 where: bonds (distance) C4'-P energy: -51.966 bonds (distance) P-C4' energy: -51.168 flat angles C4'-P-C4' energy: -63.243 flat angles P-C4'-P energy: -40.795 tors. eta vs tors. theta energy: -75.413 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: 4, replica: 1 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -835.196329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.196329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.196329 (E_RNA) where: Base-Base interactions energy: -537.329 where: short stacking energy: -254.103 Base-Backbone interact. energy: -2.035 local terms energy: -295.832201 where: bonds (distance) C4'-P energy: -56.057 bonds (distance) P-C4' energy: -61.870 flat angles C4'-P-C4' energy: -69.357 flat angles P-C4'-P energy: -39.400 tors. eta vs tors. theta energy: -69.148 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: 5, replica: 3 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -823.360701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.360701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.360701 (E_RNA) where: Base-Base interactions energy: -560.534 where: short stacking energy: -251.590 Base-Backbone interact. energy: -1.324 local terms energy: -261.502796 where: bonds (distance) C4'-P energy: -57.572 bonds (distance) P-C4' energy: -52.326 flat angles C4'-P-C4' energy: -53.214 flat angles P-C4'-P energy: -43.341 tors. eta vs tors. theta energy: -55.050 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: 6, replica: 8 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -764.734303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.734303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.734303 (E_RNA) where: Base-Base interactions energy: -500.538 where: short stacking energy: -231.088 Base-Backbone interact. energy: -2.907 local terms energy: -261.289691 where: bonds (distance) C4'-P energy: -53.067 bonds (distance) P-C4' energy: -49.272 flat angles C4'-P-C4' energy: -65.342 flat angles P-C4'-P energy: -32.239 tors. eta vs tors. theta energy: -61.370 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: 7, replica: 4 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -663.169938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.169938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.169938 (E_RNA) where: Base-Base interactions energy: -411.085 where: short stacking energy: -210.577 Base-Backbone interact. energy: -0.423 local terms energy: -251.662456 where: bonds (distance) C4'-P energy: -47.083 bonds (distance) P-C4' energy: -59.272 flat angles C4'-P-C4' energy: -54.684 flat angles P-C4'-P energy: -45.011 tors. eta vs tors. theta energy: -45.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -458.851117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.851117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.851117 (E_RNA) where: Base-Base interactions energy: -259.011 where: short stacking energy: -152.270 Base-Backbone interact. energy: -0.476 local terms energy: -199.363965 where: bonds (distance) C4'-P energy: -50.461 bonds (distance) P-C4' energy: -51.373 flat angles C4'-P-C4' energy: -47.739 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -23.982 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: 7 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -272.976985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.976985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.976985 (E_RNA) where: Base-Base interactions energy: -92.390 where: short stacking energy: -79.360 Base-Backbone interact. energy: -2.262 local terms energy: -178.325311 where: bonds (distance) C4'-P energy: -59.978 bonds (distance) P-C4' energy: -47.185 flat angles C4'-P-C4' energy: -43.789 flat angles P-C4'-P energy: -35.758 tors. eta vs tors. theta energy: 8.384 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: 2 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -243.771963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.771963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.771963 (E_RNA) where: Base-Base interactions energy: -86.752 where: short stacking energy: -76.831 Base-Backbone interact. energy: -0.633 local terms energy: -156.387506 where: bonds (distance) C4'-P energy: -37.783 bonds (distance) P-C4' energy: -55.239 flat angles C4'-P-C4' energy: -43.588 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: 0.813 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: 1, replica: 6 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1013.409140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.409140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.409140 (E_RNA) where: Base-Base interactions energy: -678.036 where: short stacking energy: -314.010 Base-Backbone interact. energy: -1.050 local terms energy: -334.323011 where: bonds (distance) C4'-P energy: -61.526 bonds (distance) P-C4' energy: -55.839 flat angles C4'-P-C4' energy: -73.412 flat angles P-C4'-P energy: -43.126 tors. eta vs tors. theta energy: -100.421 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: 2, replica: 9 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -953.457102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.457102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.457102 (E_RNA) where: Base-Base interactions energy: -642.511 where: short stacking energy: -268.469 Base-Backbone interact. energy: -3.010 local terms energy: -307.936077 where: bonds (distance) C4'-P energy: -65.239 bonds (distance) P-C4' energy: -63.297 flat angles C4'-P-C4' energy: -68.600 flat angles P-C4'-P energy: -40.834 tors. eta vs tors. theta energy: -69.966 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: 3, replica: 10 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -917.922212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.922212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.922212 (E_RNA) where: Base-Base interactions energy: -634.486 where: short stacking energy: -276.906 Base-Backbone interact. energy: -0.919 local terms energy: -282.516849 where: bonds (distance) C4'-P energy: -58.187 bonds (distance) P-C4' energy: -57.296 flat angles C4'-P-C4' energy: -61.692 flat angles P-C4'-P energy: -38.068 tors. eta vs tors. theta energy: -67.274 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: 4, replica: 1 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -833.931622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.931622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.931622 (E_RNA) where: Base-Base interactions energy: -548.442 where: short stacking energy: -246.699 Base-Backbone interact. energy: -1.577 local terms energy: -283.912158 where: bonds (distance) C4'-P energy: -55.358 bonds (distance) P-C4' energy: -59.983 flat angles C4'-P-C4' energy: -64.720 flat angles P-C4'-P energy: -40.374 tors. eta vs tors. theta energy: -63.477 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: 5, replica: 3 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -831.430511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.430511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.430511 (E_RNA) where: Base-Base interactions energy: -562.847 where: short stacking energy: -259.891 Base-Backbone interact. energy: 0.027 local terms energy: -268.609989 where: bonds (distance) C4'-P energy: -49.454 bonds (distance) P-C4' energy: -61.363 flat angles C4'-P-C4' energy: -62.582 flat angles P-C4'-P energy: -39.528 tors. eta vs tors. theta energy: -55.684 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: 8 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -789.006190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.006190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.006190 (E_RNA) where: Base-Base interactions energy: -543.654 where: short stacking energy: -230.802 Base-Backbone interact. energy: -0.647 local terms energy: -244.705127 where: bonds (distance) C4'-P energy: -52.148 bonds (distance) P-C4' energy: -48.051 flat angles C4'-P-C4' energy: -53.942 flat angles P-C4'-P energy: -35.295 tors. eta vs tors. theta energy: -55.269 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: 7, replica: 4 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -696.284767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.284767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.284767 (E_RNA) where: Base-Base interactions energy: -452.023 where: short stacking energy: -202.739 Base-Backbone interact. energy: 0.097 local terms energy: -244.358323 where: bonds (distance) C4'-P energy: -61.652 bonds (distance) P-C4' energy: -50.727 flat angles C4'-P-C4' energy: -52.255 flat angles P-C4'-P energy: -26.661 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: 5 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -428.152594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.152594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.152594 (E_RNA) where: Base-Base interactions energy: -224.343 where: short stacking energy: -127.876 Base-Backbone interact. energy: 2.474 local terms energy: -206.283001 where: bonds (distance) C4'-P energy: -50.350 bonds (distance) P-C4' energy: -51.730 flat angles C4'-P-C4' energy: -48.650 flat angles P-C4'-P energy: -29.954 tors. eta vs tors. theta energy: -25.599 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: 7 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -274.811589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.811589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.811589 (E_RNA) where: Base-Base interactions energy: -111.178 where: short stacking energy: -82.711 Base-Backbone interact. energy: -0.345 local terms energy: -163.288667 where: bonds (distance) C4'-P energy: -42.340 bonds (distance) P-C4' energy: -53.938 flat angles C4'-P-C4' energy: -41.147 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: 0.810 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: 10, replica: 2 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -265.978185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.978185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.978185 (E_RNA) where: Base-Base interactions energy: -108.167 where: short stacking energy: -91.748 Base-Backbone interact. energy: -0.438 local terms energy: -157.372754 where: bonds (distance) C4'-P energy: -52.616 bonds (distance) P-C4' energy: -47.649 flat angles C4'-P-C4' energy: -37.038 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -5.057 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: 1, replica: 6 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1013.579080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.579080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.579080 (E_RNA) where: Base-Base interactions energy: -678.324 where: short stacking energy: -305.693 Base-Backbone interact. energy: -0.699 local terms energy: -334.556172 where: bonds (distance) C4'-P energy: -63.050 bonds (distance) P-C4' energy: -55.889 flat angles C4'-P-C4' energy: -76.058 flat angles P-C4'-P energy: -43.627 tors. eta vs tors. theta energy: -95.932 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: 2, replica: 9 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -966.183016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.183016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.183016 (E_RNA) where: Base-Base interactions energy: -650.905 where: short stacking energy: -284.327 Base-Backbone interact. energy: 2.724 local terms energy: -318.001883 where: bonds (distance) C4'-P energy: -62.964 bonds (distance) P-C4' energy: -68.743 flat angles C4'-P-C4' energy: -65.028 flat angles P-C4'-P energy: -43.018 tors. eta vs tors. theta energy: -78.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -923.626704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.626704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.626704 (E_RNA) where: Base-Base interactions energy: -628.305 where: short stacking energy: -277.374 Base-Backbone interact. energy: -0.589 local terms energy: -294.733240 where: bonds (distance) C4'-P energy: -61.183 bonds (distance) P-C4' energy: -59.003 flat angles C4'-P-C4' energy: -63.299 flat angles P-C4'-P energy: -40.654 tors. eta vs tors. theta energy: -70.594 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: 4, replica: 1 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -835.471360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.471360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.471360 (E_RNA) where: Base-Base interactions energy: -563.884 where: short stacking energy: -251.124 Base-Backbone interact. energy: 1.293 local terms energy: -272.880447 where: bonds (distance) C4'-P energy: -40.834 bonds (distance) P-C4' energy: -57.245 flat angles C4'-P-C4' energy: -66.387 flat angles P-C4'-P energy: -41.360 tors. eta vs tors. theta energy: -67.054 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: 5, replica: 3 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -831.212288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.212288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.212288 (E_RNA) where: Base-Base interactions energy: -557.591 where: short stacking energy: -257.943 Base-Backbone interact. energy: 0.897 local terms energy: -274.518181 where: bonds (distance) C4'-P energy: -46.449 bonds (distance) P-C4' energy: -55.595 flat angles C4'-P-C4' energy: -67.903 flat angles P-C4'-P energy: -37.523 tors. eta vs tors. theta energy: -67.047 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: 8 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -761.957261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.957261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.957261 (E_RNA) where: Base-Base interactions energy: -524.494 where: short stacking energy: -219.639 Base-Backbone interact. energy: -1.110 local terms energy: -236.353473 where: bonds (distance) C4'-P energy: -54.769 bonds (distance) P-C4' energy: -57.961 flat angles C4'-P-C4' energy: -49.474 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -52.028 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: 7, replica: 4 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -687.261531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.261531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.261531 (E_RNA) where: Base-Base interactions energy: -438.198 where: short stacking energy: -181.879 Base-Backbone interact. energy: 0.012 local terms energy: -249.075719 where: bonds (distance) C4'-P energy: -58.704 bonds (distance) P-C4' energy: -55.998 flat angles C4'-P-C4' energy: -53.818 flat angles P-C4'-P energy: -40.147 tors. eta vs tors. theta energy: -40.410 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: 8, replica: 5 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -477.690108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.690108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.690108 (E_RNA) where: Base-Base interactions energy: -280.684 where: short stacking energy: -154.781 Base-Backbone interact. energy: -1.700 local terms energy: -195.305479 where: bonds (distance) C4'-P energy: -41.885 bonds (distance) P-C4' energy: -46.756 flat angles C4'-P-C4' energy: -50.344 flat angles P-C4'-P energy: -34.091 tors. eta vs tors. theta energy: -22.229 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: 2 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -296.056397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.056397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.056397 (E_RNA) where: Base-Base interactions energy: -98.427 where: short stacking energy: -79.806 Base-Backbone interact. energy: -0.948 local terms energy: -196.681528 where: bonds (distance) C4'-P energy: -56.465 bonds (distance) P-C4' energy: -55.399 flat angles C4'-P-C4' energy: -55.288 flat angles P-C4'-P energy: -30.100 tors. eta vs tors. theta energy: 0.570 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: 10, replica: 7 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -260.698892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.698892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.698892 (E_RNA) where: Base-Base interactions energy: -100.626 where: short stacking energy: -79.672 Base-Backbone interact. energy: 2.272 local terms energy: -162.344284 where: bonds (distance) C4'-P energy: -47.308 bonds (distance) P-C4' energy: -59.615 flat angles C4'-P-C4' energy: -40.215 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: 11.235 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: 6 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1028.992117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.992117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.992117 (E_RNA) where: Base-Base interactions energy: -693.578 where: short stacking energy: -326.229 Base-Backbone interact. energy: -1.066 local terms energy: -334.348103 where: bonds (distance) C4'-P energy: -61.303 bonds (distance) P-C4' energy: -63.194 flat angles C4'-P-C4' energy: -69.104 flat angles P-C4'-P energy: -47.610 tors. eta vs tors. theta energy: -93.138 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: 9 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -952.505296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.505296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.505296 (E_RNA) where: Base-Base interactions energy: -657.803 where: short stacking energy: -295.955 Base-Backbone interact. energy: -0.496 local terms energy: -294.206298 where: bonds (distance) C4'-P energy: -64.000 bonds (distance) P-C4' energy: -51.635 flat angles C4'-P-C4' energy: -66.523 flat angles P-C4'-P energy: -41.478 tors. eta vs tors. theta energy: -70.571 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: 10 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -902.629020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.629020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.629020 (E_RNA) where: Base-Base interactions energy: -597.744 where: short stacking energy: -269.634 Base-Backbone interact. energy: -0.312 local terms energy: -304.572953 where: bonds (distance) C4'-P energy: -57.069 bonds (distance) P-C4' energy: -67.844 flat angles C4'-P-C4' energy: -68.798 flat angles P-C4'-P energy: -38.707 tors. eta vs tors. theta energy: -72.155 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: 4, replica: 1 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -852.682335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.682335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.682335 (E_RNA) where: Base-Base interactions energy: -561.070 where: short stacking energy: -265.617 Base-Backbone interact. energy: -0.978 local terms energy: -290.634690 where: bonds (distance) C4'-P energy: -53.926 bonds (distance) P-C4' energy: -58.019 flat angles C4'-P-C4' energy: -61.913 flat angles P-C4'-P energy: -41.464 tors. eta vs tors. theta energy: -75.313 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: 5, replica: 3 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -826.882817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.882817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.882817 (E_RNA) where: Base-Base interactions energy: -557.706 where: short stacking energy: -234.923 Base-Backbone interact. energy: -0.704 local terms energy: -268.473484 where: bonds (distance) C4'-P energy: -58.366 bonds (distance) P-C4' energy: -55.438 flat angles C4'-P-C4' energy: -62.398 flat angles P-C4'-P energy: -32.577 tors. eta vs tors. theta energy: -59.695 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: 6, replica: 8 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -793.557706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.557706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.557706 (E_RNA) where: Base-Base interactions energy: -532.758 where: short stacking energy: -215.385 Base-Backbone interact. energy: 2.837 local terms energy: -263.636977 where: bonds (distance) C4'-P energy: -52.782 bonds (distance) P-C4' energy: -55.453 flat angles C4'-P-C4' energy: -64.202 flat angles P-C4'-P energy: -36.637 tors. eta vs tors. theta energy: -54.563 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: 7, replica: 4 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -661.695827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.695827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.695827 (E_RNA) where: Base-Base interactions energy: -448.451 where: short stacking energy: -206.087 Base-Backbone interact. energy: 2.125 local terms energy: -215.369881 where: bonds (distance) C4'-P energy: -39.535 bonds (distance) P-C4' energy: -47.862 flat angles C4'-P-C4' energy: -52.642 flat angles P-C4'-P energy: -38.888 tors. eta vs tors. theta energy: -36.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -445.701176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.701176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.701176 (E_RNA) where: Base-Base interactions energy: -246.860 where: short stacking energy: -129.100 Base-Backbone interact. energy: -0.700 local terms energy: -198.141503 where: bonds (distance) C4'-P energy: -59.125 bonds (distance) P-C4' energy: -42.432 flat angles C4'-P-C4' energy: -46.533 flat angles P-C4'-P energy: -37.630 tors. eta vs tors. theta energy: -12.421 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: 9, replica: 2 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -322.909994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.909994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.909994 (E_RNA) where: Base-Base interactions energy: -130.077 where: short stacking energy: -124.886 Base-Backbone interact. energy: 6.357 local terms energy: -199.189958 where: bonds (distance) C4'-P energy: -43.889 bonds (distance) P-C4' energy: -53.250 flat angles C4'-P-C4' energy: -43.565 flat angles P-C4'-P energy: -37.756 tors. eta vs tors. theta energy: -20.730 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: 7 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -248.332698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.332698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.332698 (E_RNA) where: Base-Base interactions energy: -90.585 where: short stacking energy: -81.673 Base-Backbone interact. energy: -0.134 local terms energy: -157.613390 where: bonds (distance) C4'-P energy: -56.976 bonds (distance) P-C4' energy: -54.946 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: 9.376 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: 1, replica: 6 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1021.570130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.570130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.570130 (E_RNA) where: Base-Base interactions energy: -697.804 where: short stacking energy: -326.006 Base-Backbone interact. energy: -0.413 local terms energy: -323.353198 where: bonds (distance) C4'-P energy: -52.109 bonds (distance) P-C4' energy: -60.289 flat angles C4'-P-C4' energy: -66.120 flat angles P-C4'-P energy: -46.807 tors. eta vs tors. theta energy: -98.028 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: 9 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -951.709006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.709006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.709006 (E_RNA) where: Base-Base interactions energy: -660.776 where: short stacking energy: -286.040 Base-Backbone interact. energy: -0.936 local terms energy: -289.997539 where: bonds (distance) C4'-P energy: -54.975 bonds (distance) P-C4' energy: -52.523 flat angles C4'-P-C4' energy: -65.022 flat angles P-C4'-P energy: -45.356 tors. eta vs tors. theta energy: -72.122 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: 3, replica: 10 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -903.317781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.317781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.317781 (E_RNA) where: Base-Base interactions energy: -605.353 where: short stacking energy: -282.869 Base-Backbone interact. energy: 0.241 local terms energy: -298.205247 where: bonds (distance) C4'-P energy: -53.647 bonds (distance) P-C4' energy: -59.039 flat angles C4'-P-C4' energy: -66.771 flat angles P-C4'-P energy: -35.558 tors. eta vs tors. theta energy: -83.191 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: 4, replica: 1 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -836.495965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.495965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.495965 (E_RNA) where: Base-Base interactions energy: -535.605 where: short stacking energy: -274.767 Base-Backbone interact. energy: -2.105 local terms energy: -298.786464 where: bonds (distance) C4'-P energy: -54.226 bonds (distance) P-C4' energy: -56.804 flat angles C4'-P-C4' energy: -57.633 flat angles P-C4'-P energy: -49.419 tors. eta vs tors. theta energy: -80.703 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: 8 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -794.212966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.212966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.212966 (E_RNA) where: Base-Base interactions energy: -534.531 where: short stacking energy: -234.072 Base-Backbone interact. energy: -2.095 local terms energy: -257.586583 where: bonds (distance) C4'-P energy: -44.558 bonds (distance) P-C4' energy: -52.319 flat angles C4'-P-C4' energy: -61.394 flat angles P-C4'-P energy: -47.530 tors. eta vs tors. theta energy: -51.785 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: 3 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -806.744088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.744088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.744088 (E_RNA) where: Base-Base interactions energy: -540.175 where: short stacking energy: -253.442 Base-Backbone interact. energy: -1.643 local terms energy: -264.926570 where: bonds (distance) C4'-P energy: -47.025 bonds (distance) P-C4' energy: -53.452 flat angles C4'-P-C4' energy: -57.259 flat angles P-C4'-P energy: -40.093 tors. eta vs tors. theta energy: -67.097 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: 7, replica: 4 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -639.857011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.857011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.857011 (E_RNA) where: Base-Base interactions energy: -427.571 where: short stacking energy: -175.014 Base-Backbone interact. energy: -0.553 local terms energy: -211.732463 where: bonds (distance) C4'-P energy: -48.167 bonds (distance) P-C4' energy: -54.102 flat angles C4'-P-C4' energy: -49.286 flat angles P-C4'-P energy: -29.091 tors. eta vs tors. theta energy: -31.086 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: 8, replica: 5 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -423.695714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.695714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.695714 (E_RNA) where: Base-Base interactions energy: -228.417 where: short stacking energy: -141.283 Base-Backbone interact. energy: 1.992 local terms energy: -197.271028 where: bonds (distance) C4'-P energy: -49.130 bonds (distance) P-C4' energy: -54.085 flat angles C4'-P-C4' energy: -50.686 flat angles P-C4'-P energy: -33.724 tors. eta vs tors. theta energy: -9.646 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: 9, replica: 2 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -329.718482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.718482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.718482 (E_RNA) where: Base-Base interactions energy: -164.877 where: short stacking energy: -107.472 Base-Backbone interact. energy: 4.025 local terms energy: -168.866452 where: bonds (distance) C4'-P energy: -46.080 bonds (distance) P-C4' energy: -53.956 flat angles C4'-P-C4' energy: -36.482 flat angles P-C4'-P energy: -34.982 tors. eta vs tors. theta energy: 2.633 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: 10, replica: 7 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -282.798275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.798275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.798275 (E_RNA) where: Base-Base interactions energy: -108.058 where: short stacking energy: -79.028 Base-Backbone interact. energy: -0.904 local terms energy: -173.836180 where: bonds (distance) C4'-P energy: -38.872 bonds (distance) P-C4' energy: -61.499 flat angles C4'-P-C4' energy: -38.193 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -10.412 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: 1, replica: 6 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -1050.780139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.780139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.780139 (E_RNA) where: Base-Base interactions energy: -701.240 where: short stacking energy: -330.188 Base-Backbone interact. energy: 1.163 local terms energy: -350.703183 where: bonds (distance) C4'-P energy: -62.017 bonds (distance) P-C4' energy: -62.500 flat angles C4'-P-C4' energy: -73.073 flat angles P-C4'-P energy: -51.071 tors. eta vs tors. theta energy: -102.043 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: 2, replica: 10 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -931.676237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.676237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.676237 (E_RNA) where: Base-Base interactions energy: -637.261 where: short stacking energy: -267.438 Base-Backbone interact. energy: 0.953 local terms energy: -295.368544 where: bonds (distance) C4'-P energy: -57.785 bonds (distance) P-C4' energy: -56.906 flat angles C4'-P-C4' energy: -66.897 flat angles P-C4'-P energy: -34.393 tors. eta vs tors. theta energy: -79.386 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: 3, replica: 9 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -888.750901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.750901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.750901 (E_RNA) where: Base-Base interactions energy: -608.433 where: short stacking energy: -266.071 Base-Backbone interact. energy: -1.782 local terms energy: -278.536719 where: bonds (distance) C4'-P energy: -55.444 bonds (distance) P-C4' energy: -66.530 flat angles C4'-P-C4' energy: -51.659 flat angles P-C4'-P energy: -36.786 tors. eta vs tors. theta energy: -68.117 Dist. restrs. and SS energy: 0.000 (S_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: 181 Temperature: 1.050000 Total energy: -845.317223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.317223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.317223 (E_RNA) where: Base-Base interactions energy: -556.369 where: short stacking energy: -254.148 Base-Backbone interact. energy: 1.010 local terms energy: -289.958800 where: bonds (distance) C4'-P energy: -60.894 bonds (distance) P-C4' energy: -55.324 flat angles C4'-P-C4' energy: -63.730 flat angles P-C4'-P energy: -48.185 tors. eta vs tors. theta energy: -61.825 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: 5, replica: 8 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -786.927038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.927038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.927038 (E_RNA) where: Base-Base interactions energy: -532.031 where: short stacking energy: -214.896 Base-Backbone interact. energy: -1.201 local terms energy: -253.695041 where: bonds (distance) C4'-P energy: -56.016 bonds (distance) P-C4' energy: -57.127 flat angles C4'-P-C4' energy: -63.531 flat angles P-C4'-P energy: -31.345 tors. eta vs tors. theta energy: -45.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -784.387893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.387893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.387893 (E_RNA) where: Base-Base interactions energy: -509.425 where: short stacking energy: -237.911 Base-Backbone interact. energy: -1.343 local terms energy: -273.620282 where: bonds (distance) C4'-P energy: -56.339 bonds (distance) P-C4' energy: -54.033 flat angles C4'-P-C4' energy: -56.515 flat angles P-C4'-P energy: -36.928 tors. eta vs tors. theta energy: -69.806 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: 181 Temperature: 1.200000 Total energy: -694.642725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.642725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.642725 (E_RNA) where: Base-Base interactions energy: -467.829 where: short stacking energy: -212.125 Base-Backbone interact. energy: 0.609 local terms energy: -227.422467 where: bonds (distance) C4'-P energy: -39.967 bonds (distance) P-C4' energy: -43.336 flat angles C4'-P-C4' energy: -59.154 flat angles P-C4'-P energy: -32.573 tors. eta vs tors. theta energy: -52.393 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: 8, replica: 5 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -428.201218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.201218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.201218 (E_RNA) where: Base-Base interactions energy: -228.411 where: short stacking energy: -119.060 Base-Backbone interact. energy: 1.707 local terms energy: -201.497095 where: bonds (distance) C4'-P energy: -51.318 bonds (distance) P-C4' energy: -46.954 flat angles C4'-P-C4' energy: -53.318 flat angles P-C4'-P energy: -30.439 tors. eta vs tors. theta energy: -19.468 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: 9, replica: 2 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -330.628641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.628641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.628641 (E_RNA) where: Base-Base interactions energy: -150.071 where: short stacking energy: -90.397 Base-Backbone interact. energy: -1.285 local terms energy: -179.272135 where: bonds (distance) C4'-P energy: -55.904 bonds (distance) P-C4' energy: -53.046 flat angles C4'-P-C4' energy: -45.298 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -1.286 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: 10, replica: 7 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -245.857109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.857109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.857109 (E_RNA) where: Base-Base interactions energy: -72.120 where: short stacking energy: -55.212 Base-Backbone interact. energy: 0.655 local terms energy: -174.391266 where: bonds (distance) C4'-P energy: -54.338 bonds (distance) P-C4' energy: -59.368 flat angles C4'-P-C4' energy: -55.029 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: 12.837 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: 1, replica: 6 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1035.300158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.300158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.300158 (E_RNA) where: Base-Base interactions energy: -703.869 where: short stacking energy: -330.956 Base-Backbone interact. energy: -1.347 local terms energy: -330.083862 where: bonds (distance) C4'-P energy: -56.164 bonds (distance) P-C4' energy: -61.434 flat angles C4'-P-C4' energy: -70.640 flat angles P-C4'-P energy: -45.539 tors. eta vs tors. theta energy: -96.308 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: 10 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -987.285690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.285690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.285690 (E_RNA) where: Base-Base interactions energy: -674.336 where: short stacking energy: -294.731 Base-Backbone interact. energy: -0.175 local terms energy: -312.775204 where: bonds (distance) C4'-P energy: -64.726 bonds (distance) P-C4' energy: -57.247 flat angles C4'-P-C4' energy: -65.950 flat angles P-C4'-P energy: -41.893 tors. eta vs tors. theta energy: -82.959 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: 3, replica: 9 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -922.078300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.078300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.078300 (E_RNA) where: Base-Base interactions energy: -630.359 where: short stacking energy: -281.413 Base-Backbone interact. energy: -0.148 local terms energy: -291.571754 where: bonds (distance) C4'-P energy: -55.143 bonds (distance) P-C4' energy: -64.947 flat angles C4'-P-C4' energy: -59.781 flat angles P-C4'-P energy: -40.231 tors. eta vs tors. theta energy: -71.470 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: 1 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -838.001755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.001755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.001755 (E_RNA) where: Base-Base interactions energy: -558.577 where: short stacking energy: -277.044 Base-Backbone interact. energy: -1.342 local terms energy: -278.082486 where: bonds (distance) C4'-P energy: -51.901 bonds (distance) P-C4' energy: -57.798 flat angles C4'-P-C4' energy: -65.173 flat angles P-C4'-P energy: -39.654 tors. eta vs tors. theta energy: -63.557 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: 8 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -772.093005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.093005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.093005 (E_RNA) where: Base-Base interactions energy: -528.631 where: short stacking energy: -221.351 Base-Backbone interact. energy: 1.012 local terms energy: -244.473696 where: bonds (distance) C4'-P energy: -46.144 bonds (distance) P-C4' energy: -58.409 flat angles C4'-P-C4' energy: -54.758 flat angles P-C4'-P energy: -37.389 tors. eta vs tors. theta energy: -47.773 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: 6, replica: 3 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -783.638595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.638595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.638595 (E_RNA) where: Base-Base interactions energy: -503.243 where: short stacking energy: -228.815 Base-Backbone interact. energy: -0.309 local terms energy: -280.086099 where: bonds (distance) C4'-P energy: -47.597 bonds (distance) P-C4' energy: -60.642 flat angles C4'-P-C4' energy: -60.434 flat angles P-C4'-P energy: -42.543 tors. eta vs tors. theta energy: -68.870 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: 7, replica: 4 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -689.965876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.965876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.965876 (E_RNA) where: Base-Base interactions energy: -450.641 where: short stacking energy: -218.851 Base-Backbone interact. energy: -1.369 local terms energy: -237.955887 where: bonds (distance) C4'-P energy: -40.264 bonds (distance) P-C4' energy: -53.610 flat angles C4'-P-C4' energy: -51.742 flat angles P-C4'-P energy: -35.406 tors. eta vs tors. theta energy: -56.934 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: 8, replica: 5 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -488.948497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.948497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.948497 (E_RNA) where: Base-Base interactions energy: -279.903 where: short stacking energy: -157.510 Base-Backbone interact. energy: -0.782 local terms energy: -208.263975 where: bonds (distance) C4'-P energy: -45.423 bonds (distance) P-C4' energy: -52.123 flat angles C4'-P-C4' energy: -46.056 flat angles P-C4'-P energy: -38.466 tors. eta vs tors. theta energy: -26.195 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: 9, replica: 2 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -321.956514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.956514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.956514 (E_RNA) where: Base-Base interactions energy: -156.086 where: short stacking energy: -118.603 Base-Backbone interact. energy: 1.220 local terms energy: -167.090611 where: bonds (distance) C4'-P energy: -37.289 bonds (distance) P-C4' energy: -61.700 flat angles C4'-P-C4' energy: -38.925 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -2.344 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: 10, replica: 7 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -289.109797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.109797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.109797 (E_RNA) where: Base-Base interactions energy: -121.782 where: short stacking energy: -92.086 Base-Backbone interact. energy: -0.696 local terms energy: -166.631174 where: bonds (distance) C4'-P energy: -58.150 bonds (distance) P-C4' energy: -42.621 flat angles C4'-P-C4' energy: -47.182 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -2.885 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: 1, replica: 6 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1018.476236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.476236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.476236 (E_RNA) where: Base-Base interactions energy: -676.370 where: short stacking energy: -320.439 Base-Backbone interact. energy: -1.332 local terms energy: -340.774363 where: bonds (distance) C4'-P energy: -64.868 bonds (distance) P-C4' energy: -61.890 flat angles C4'-P-C4' energy: -67.446 flat angles P-C4'-P energy: -46.218 tors. eta vs tors. theta energy: -100.352 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: 9 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -942.400707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.400707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.400707 (E_RNA) where: Base-Base interactions energy: -640.936 where: short stacking energy: -266.931 Base-Backbone interact. energy: -0.294 local terms energy: -301.170399 where: bonds (distance) C4'-P energy: -58.204 bonds (distance) P-C4' energy: -56.327 flat angles C4'-P-C4' energy: -70.561 flat angles P-C4'-P energy: -43.562 tors. eta vs tors. theta energy: -72.516 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: 3, replica: 10 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -937.144925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.144925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.144925 (E_RNA) where: Base-Base interactions energy: -626.723 where: short stacking energy: -259.982 Base-Backbone interact. energy: -1.332 local terms energy: -309.089984 where: bonds (distance) C4'-P energy: -60.364 bonds (distance) P-C4' energy: -55.307 flat angles C4'-P-C4' energy: -61.531 flat angles P-C4'-P energy: -51.018 tors. eta vs tors. theta energy: -80.869 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: 1 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -843.226860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.226860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.226860 (E_RNA) where: Base-Base interactions energy: -547.437 where: short stacking energy: -254.013 Base-Backbone interact. energy: -1.402 local terms energy: -294.388422 where: bonds (distance) C4'-P energy: -65.336 bonds (distance) P-C4' energy: -61.119 flat angles C4'-P-C4' energy: -59.493 flat angles P-C4'-P energy: -43.649 tors. eta vs tors. theta energy: -64.792 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: 5, replica: 8 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -776.871544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.871544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.871544 (E_RNA) where: Base-Base interactions energy: -501.752 where: short stacking energy: -224.053 Base-Backbone interact. energy: 1.309 local terms energy: -276.427826 where: bonds (distance) C4'-P energy: -60.987 bonds (distance) P-C4' energy: -63.711 flat angles C4'-P-C4' energy: -55.556 flat angles P-C4'-P energy: -48.260 tors. eta vs tors. theta energy: -47.914 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: 3 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -778.045704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.045704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.045704 (E_RNA) where: Base-Base interactions energy: -511.827 where: short stacking energy: -219.887 Base-Backbone interact. energy: -1.213 local terms energy: -265.004913 where: bonds (distance) C4'-P energy: -43.963 bonds (distance) P-C4' energy: -64.540 flat angles C4'-P-C4' energy: -49.429 flat angles P-C4'-P energy: -42.322 tors. eta vs tors. theta energy: -64.751 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: 7, replica: 4 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -695.540693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.540693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.540693 (E_RNA) where: Base-Base interactions energy: -464.199 where: short stacking energy: -188.853 Base-Backbone interact. energy: -1.659 local terms energy: -229.683244 where: bonds (distance) C4'-P energy: -47.851 bonds (distance) P-C4' energy: -49.001 flat angles C4'-P-C4' energy: -47.629 flat angles P-C4'-P energy: -42.032 tors. eta vs tors. theta energy: -43.169 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: 8, replica: 5 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -451.782009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.782009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.782009 (E_RNA) where: Base-Base interactions energy: -233.073 where: short stacking energy: -125.180 Base-Backbone interact. energy: 0.133 local terms energy: -218.841596 where: bonds (distance) C4'-P energy: -55.371 bonds (distance) P-C4' energy: -61.537 flat angles C4'-P-C4' energy: -53.914 flat angles P-C4'-P energy: -31.642 tors. eta vs tors. theta energy: -16.378 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: 9, replica: 2 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -275.533465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.533465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.533465 (E_RNA) where: Base-Base interactions energy: -87.497 where: short stacking energy: -78.266 Base-Backbone interact. energy: -1.862 local terms energy: -186.174302 where: bonds (distance) C4'-P energy: -55.427 bonds (distance) P-C4' energy: -55.881 flat angles C4'-P-C4' energy: -46.655 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -3.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -248.129491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.129491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.129491 (E_RNA) where: Base-Base interactions energy: -82.747 where: short stacking energy: -61.220 Base-Backbone interact. energy: 3.473 local terms energy: -168.855638 where: bonds (distance) C4'-P energy: -53.009 bonds (distance) P-C4' energy: -47.927 flat angles C4'-P-C4' energy: -52.147 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: 8.063 Dist. restrs. and SS energy: 0.000 (S_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: 184 Temperature: 0.900000 Total energy: -1035.091496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.091496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.091496 (E_RNA) where: Base-Base interactions energy: -693.684 where: short stacking energy: -332.422 Base-Backbone interact. energy: 1.425 local terms energy: -342.833030 where: bonds (distance) C4'-P energy: -62.051 bonds (distance) P-C4' energy: -64.563 flat angles C4'-P-C4' energy: -73.544 flat angles P-C4'-P energy: -40.040 tors. eta vs tors. theta energy: -102.636 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: 2, replica: 9 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -951.871268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.871268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.871268 (E_RNA) where: Base-Base interactions energy: -653.890 where: short stacking energy: -266.639 Base-Backbone interact. energy: -1.870 local terms energy: -296.110832 where: bonds (distance) C4'-P energy: -56.709 bonds (distance) P-C4' energy: -63.569 flat angles C4'-P-C4' energy: -60.831 flat angles P-C4'-P energy: -40.810 tors. eta vs tors. theta energy: -74.192 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: 3, replica: 10 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -915.282286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.282286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.282286 (E_RNA) where: Base-Base interactions energy: -608.794 where: short stacking energy: -277.948 Base-Backbone interact. energy: -0.853 local terms energy: -305.635224 where: bonds (distance) C4'-P energy: -56.338 bonds (distance) P-C4' energy: -60.666 flat angles C4'-P-C4' energy: -61.230 flat angles P-C4'-P energy: -45.654 tors. eta vs tors. theta energy: -81.746 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: 4, replica: 1 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -855.374358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.374358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.374358 (E_RNA) where: Base-Base interactions energy: -566.445 where: short stacking energy: -269.278 Base-Backbone interact. energy: -2.691 local terms energy: -286.238846 where: bonds (distance) C4'-P energy: -56.343 bonds (distance) P-C4' energy: -57.163 flat angles C4'-P-C4' energy: -60.756 flat angles P-C4'-P energy: -43.401 tors. eta vs tors. theta energy: -68.576 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: 3 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -814.914964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.914964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.914964 (E_RNA) where: Base-Base interactions energy: -555.312 where: short stacking energy: -245.323 Base-Backbone interact. energy: 1.451 local terms energy: -261.053402 where: bonds (distance) C4'-P energy: -54.010 bonds (distance) P-C4' energy: -54.485 flat angles C4'-P-C4' energy: -56.737 flat angles P-C4'-P energy: -39.428 tors. eta vs tors. theta energy: -56.394 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: 6, replica: 8 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -738.047641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.047641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.047641 (E_RNA) where: Base-Base interactions energy: -483.436 where: short stacking energy: -221.855 Base-Backbone interact. energy: -2.872 local terms energy: -251.739142 where: bonds (distance) C4'-P energy: -54.125 bonds (distance) P-C4' energy: -61.023 flat angles C4'-P-C4' energy: -55.625 flat angles P-C4'-P energy: -33.353 tors. eta vs tors. theta energy: -47.613 Dist. restrs. and SS energy: 0.000 (S_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: 184 Temperature: 1.200000 Total energy: -745.823411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.823411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.823411 (E_RNA) where: Base-Base interactions energy: -495.715 where: short stacking energy: -209.679 Base-Backbone interact. energy: -2.064 local terms energy: -248.044604 where: bonds (distance) C4'-P energy: -56.207 bonds (distance) P-C4' energy: -51.012 flat angles C4'-P-C4' energy: -59.866 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -55.711 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: 5 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -441.097789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.097789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.097789 (E_RNA) where: Base-Base interactions energy: -243.116 where: short stacking energy: -139.834 Base-Backbone interact. energy: -3.924 local terms energy: -194.058217 where: bonds (distance) C4'-P energy: -47.300 bonds (distance) P-C4' energy: -58.055 flat angles C4'-P-C4' energy: -51.346 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -15.406 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: 9, replica: 2 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -274.705329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.705329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.705329 (E_RNA) where: Base-Base interactions energy: -83.028 where: short stacking energy: -74.174 Base-Backbone interact. energy: -1.303 local terms energy: -190.373466 where: bonds (distance) C4'-P energy: -54.657 bonds (distance) P-C4' energy: -66.341 flat angles C4'-P-C4' energy: -38.394 flat angles P-C4'-P energy: -38.021 tors. eta vs tors. theta energy: 7.040 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: 10, replica: 7 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -253.348366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.348366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.348366 (E_RNA) where: Base-Base interactions energy: -88.237 where: short stacking energy: -87.329 Base-Backbone interact. energy: 3.075 local terms energy: -168.185890 where: bonds (distance) C4'-P energy: -51.538 bonds (distance) P-C4' energy: -60.555 flat angles C4'-P-C4' energy: -38.700 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -0.042 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: 1, replica: 6 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1022.198905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.198905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.198905 (E_RNA) where: Base-Base interactions energy: -677.407 where: short stacking energy: -327.881 Base-Backbone interact. energy: 1.239 local terms energy: -346.031078 where: bonds (distance) C4'-P energy: -66.274 bonds (distance) P-C4' energy: -59.646 flat angles C4'-P-C4' energy: -67.666 flat angles P-C4'-P energy: -46.635 tors. eta vs tors. theta energy: -105.810 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: 2, replica: 9 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -947.030605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.030605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.030605 (E_RNA) where: Base-Base interactions energy: -638.882 where: short stacking energy: -271.999 Base-Backbone interact. energy: -2.954 local terms energy: -305.194286 where: bonds (distance) C4'-P energy: -58.065 bonds (distance) P-C4' energy: -65.035 flat angles C4'-P-C4' energy: -62.966 flat angles P-C4'-P energy: -42.727 tors. eta vs tors. theta energy: -76.401 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: 3, replica: 10 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -903.697375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.697375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.697375 (E_RNA) where: Base-Base interactions energy: -622.290 where: short stacking energy: -271.090 Base-Backbone interact. energy: 1.600 local terms energy: -283.006516 where: bonds (distance) C4'-P energy: -52.981 bonds (distance) P-C4' energy: -50.172 flat angles C4'-P-C4' energy: -68.210 flat angles P-C4'-P energy: -42.761 tors. eta vs tors. theta energy: -68.882 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: 4, replica: 1 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -866.163164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.163164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.163164 (E_RNA) where: Base-Base interactions energy: -578.801 where: short stacking energy: -270.157 Base-Backbone interact. energy: 0.891 local terms energy: -288.253053 where: bonds (distance) C4'-P energy: -45.438 bonds (distance) P-C4' energy: -64.297 flat angles C4'-P-C4' energy: -59.793 flat angles P-C4'-P energy: -44.156 tors. eta vs tors. theta energy: -74.569 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: 5, replica: 3 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -788.583895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.583895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.583895 (E_RNA) where: Base-Base interactions energy: -516.620 where: short stacking energy: -234.104 Base-Backbone interact. energy: -1.418 local terms energy: -270.545279 where: bonds (distance) C4'-P energy: -61.284 bonds (distance) P-C4' energy: -58.397 flat angles C4'-P-C4' energy: -56.555 flat angles P-C4'-P energy: -38.643 tors. eta vs tors. theta energy: -55.666 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: 6, replica: 8 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -807.123051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.123051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.123051 (E_RNA) where: Base-Base interactions energy: -535.625 where: short stacking energy: -258.485 Base-Backbone interact. energy: -1.815 local terms energy: -269.682597 where: bonds (distance) C4'-P energy: -45.457 bonds (distance) P-C4' energy: -56.499 flat angles C4'-P-C4' energy: -67.355 flat angles P-C4'-P energy: -29.934 tors. eta vs tors. theta energy: -70.439 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: 7, replica: 4 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -710.261423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.261423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.261423 (E_RNA) where: Base-Base interactions energy: -454.396 where: short stacking energy: -172.861 Base-Backbone interact. energy: -0.176 local terms energy: -255.689625 where: bonds (distance) C4'-P energy: -61.789 bonds (distance) P-C4' energy: -57.426 flat angles C4'-P-C4' energy: -57.099 flat angles P-C4'-P energy: -41.331 tors. eta vs tors. theta energy: -38.044 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: 5 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -414.072122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.072122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.072122 (E_RNA) where: Base-Base interactions energy: -238.171 where: short stacking energy: -127.536 Base-Backbone interact. energy: -3.501 local terms energy: -172.399927 where: bonds (distance) C4'-P energy: -55.466 bonds (distance) P-C4' energy: -44.510 flat angles C4'-P-C4' energy: -49.345 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -5.177 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: 2 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -282.579639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.579639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.579639 (E_RNA) where: Base-Base interactions energy: -103.053 where: short stacking energy: -51.818 Base-Backbone interact. energy: -1.665 local terms energy: -177.862170 where: bonds (distance) C4'-P energy: -56.970 bonds (distance) P-C4' energy: -51.688 flat angles C4'-P-C4' energy: -43.516 flat angles P-C4'-P energy: -36.544 tors. eta vs tors. theta energy: 10.855 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: 10, replica: 7 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -248.261071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.261071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.261071 (E_RNA) where: Base-Base interactions energy: -85.622 where: short stacking energy: -59.131 Base-Backbone interact. energy: -0.007 local terms energy: -162.632537 where: bonds (distance) C4'-P energy: -52.905 bonds (distance) P-C4' energy: -57.289 flat angles C4'-P-C4' energy: -37.513 flat angles P-C4'-P energy: -28.788 tors. eta vs tors. theta energy: 13.862 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: 1, replica: 6 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1006.723336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.723336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.723336 (E_RNA) where: Base-Base interactions energy: -662.394 where: short stacking energy: -311.097 Base-Backbone interact. energy: -0.314 local terms energy: -344.015044 where: bonds (distance) C4'-P energy: -61.118 bonds (distance) P-C4' energy: -61.299 flat angles C4'-P-C4' energy: -71.938 flat angles P-C4'-P energy: -46.147 tors. eta vs tors. theta energy: -103.513 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: 2, replica: 9 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -944.316521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.316521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.316521 (E_RNA) where: Base-Base interactions energy: -641.790 where: short stacking energy: -267.043 Base-Backbone interact. energy: -2.991 local terms energy: -299.535256 where: bonds (distance) C4'-P energy: -56.919 bonds (distance) P-C4' energy: -59.068 flat angles C4'-P-C4' energy: -70.824 flat angles P-C4'-P energy: -39.582 tors. eta vs tors. theta energy: -73.143 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: 3, replica: 10 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -921.392809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.392809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.392809 (E_RNA) where: Base-Base interactions energy: -612.987 where: short stacking energy: -278.098 Base-Backbone interact. energy: -3.210 local terms energy: -305.195754 where: bonds (distance) C4'-P energy: -55.145 bonds (distance) P-C4' energy: -59.964 flat angles C4'-P-C4' energy: -72.718 flat angles P-C4'-P energy: -39.491 tors. eta vs tors. theta energy: -77.878 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: 4, replica: 1 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -858.695289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.695289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.695289 (E_RNA) where: Base-Base interactions energy: -575.298 where: short stacking energy: -258.575 Base-Backbone interact. energy: -2.797 local terms energy: -280.599695 where: bonds (distance) C4'-P energy: -50.175 bonds (distance) P-C4' energy: -67.299 flat angles C4'-P-C4' energy: -60.008 flat angles P-C4'-P energy: -36.910 tors. eta vs tors. theta energy: -66.207 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: 5, replica: 8 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -767.495789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.495789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.495789 (E_RNA) where: Base-Base interactions energy: -478.898 where: short stacking energy: -208.918 Base-Backbone interact. energy: -1.108 local terms energy: -287.490208 where: bonds (distance) C4'-P energy: -58.307 bonds (distance) P-C4' energy: -61.186 flat angles C4'-P-C4' energy: -59.926 flat angles P-C4'-P energy: -42.129 tors. eta vs tors. theta energy: -65.941 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: 6, replica: 3 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -737.379370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.379370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.379370 (E_RNA) where: Base-Base interactions energy: -486.055 where: short stacking energy: -206.448 Base-Backbone interact. energy: -0.049 local terms energy: -251.275219 where: bonds (distance) C4'-P energy: -57.181 bonds (distance) P-C4' energy: -63.283 flat angles C4'-P-C4' energy: -52.626 flat angles P-C4'-P energy: -31.880 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: 7, replica: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -721.866021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.866021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.866021 (E_RNA) where: Base-Base interactions energy: -478.451 where: short stacking energy: -219.414 Base-Backbone interact. energy: -0.799 local terms energy: -242.615798 where: bonds (distance) C4'-P energy: -47.781 bonds (distance) P-C4' energy: -57.254 flat angles C4'-P-C4' energy: -54.478 flat angles P-C4'-P energy: -30.541 tors. eta vs tors. theta energy: -52.561 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: 8, replica: 5 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -415.204570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.204570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.204570 (E_RNA) where: Base-Base interactions energy: -214.012 where: short stacking energy: -118.033 Base-Backbone interact. energy: -0.859 local terms energy: -200.333564 where: bonds (distance) C4'-P energy: -49.026 bonds (distance) P-C4' energy: -55.556 flat angles C4'-P-C4' energy: -43.393 flat angles P-C4'-P energy: -38.599 tors. eta vs tors. theta energy: -13.760 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: 9, replica: 2 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -282.551331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.551331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.551331 (E_RNA) where: Base-Base interactions energy: -115.332 where: short stacking energy: -70.019 Base-Backbone interact. energy: 1.778 local terms energy: -168.996929 where: bonds (distance) C4'-P energy: -45.508 bonds (distance) P-C4' energy: -59.238 flat angles C4'-P-C4' energy: -47.458 flat angles P-C4'-P energy: -28.023 tors. eta vs tors. theta energy: 11.230 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: 10, replica: 7 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -243.658846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.658846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.658846 (E_RNA) where: Base-Base interactions energy: -73.263 where: short stacking energy: -68.491 Base-Backbone interact. energy: 3.243 local terms energy: -173.639115 where: bonds (distance) C4'-P energy: -44.663 bonds (distance) P-C4' energy: -55.746 flat angles C4'-P-C4' energy: -41.561 flat angles P-C4'-P energy: -29.936 tors. eta vs tors. theta energy: -1.733 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: 6 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -998.286665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.286665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.286665 (E_RNA) where: Base-Base interactions energy: -663.963 where: short stacking energy: -305.226 Base-Backbone interact. energy: 0.717 local terms energy: -335.040925 where: bonds (distance) C4'-P energy: -60.808 bonds (distance) P-C4' energy: -54.975 flat angles C4'-P-C4' energy: -72.262 flat angles P-C4'-P energy: -48.316 tors. eta vs tors. theta energy: -98.680 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: 9 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -950.932198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.932198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.932198 (E_RNA) where: Base-Base interactions energy: -642.196 where: short stacking energy: -273.751 Base-Backbone interact. energy: -3.195 local terms energy: -305.541454 where: bonds (distance) C4'-P energy: -52.314 bonds (distance) P-C4' energy: -62.514 flat angles C4'-P-C4' energy: -73.250 flat angles P-C4'-P energy: -41.217 tors. eta vs tors. theta energy: -76.246 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: 3, replica: 10 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -932.474435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.474435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.474435 (E_RNA) where: Base-Base interactions energy: -630.073 where: short stacking energy: -259.341 Base-Backbone interact. energy: 0.611 local terms energy: -303.011961 where: bonds (distance) C4'-P energy: -53.661 bonds (distance) P-C4' energy: -61.440 flat angles C4'-P-C4' energy: -63.655 flat angles P-C4'-P energy: -43.132 tors. eta vs tors. theta energy: -81.123 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: 1 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -884.699914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.699914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.699914 (E_RNA) where: Base-Base interactions energy: -604.813 where: short stacking energy: -287.267 Base-Backbone interact. energy: -1.790 local terms energy: -278.096635 where: bonds (distance) C4'-P energy: -49.311 bonds (distance) P-C4' energy: -61.104 flat angles C4'-P-C4' energy: -57.941 flat angles P-C4'-P energy: -37.401 tors. eta vs tors. theta energy: -72.339 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: 5, replica: 8 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -757.722343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.722343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.722343 (E_RNA) where: Base-Base interactions energy: -487.651 where: short stacking energy: -209.407 Base-Backbone interact. energy: -0.740 local terms energy: -269.331752 where: bonds (distance) C4'-P energy: -55.734 bonds (distance) P-C4' energy: -46.303 flat angles C4'-P-C4' energy: -70.220 flat angles P-C4'-P energy: -40.444 tors. eta vs tors. theta energy: -56.631 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: 6, replica: 4 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -718.658165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.658165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.658165 (E_RNA) where: Base-Base interactions energy: -475.182 where: short stacking energy: -213.400 Base-Backbone interact. energy: -1.428 local terms energy: -242.047984 where: bonds (distance) C4'-P energy: -57.088 bonds (distance) P-C4' energy: -51.037 flat angles C4'-P-C4' energy: -53.742 flat angles P-C4'-P energy: -32.836 tors. eta vs tors. theta energy: -47.345 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: 7, replica: 3 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -723.751640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.751640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.751640 (E_RNA) where: Base-Base interactions energy: -468.357 where: short stacking energy: -218.997 Base-Backbone interact. energy: -1.181 local terms energy: -254.214160 where: bonds (distance) C4'-P energy: -53.322 bonds (distance) P-C4' energy: -52.553 flat angles C4'-P-C4' energy: -59.073 flat angles P-C4'-P energy: -38.161 tors. eta vs tors. theta energy: -51.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -435.390214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.390214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.390214 (E_RNA) where: Base-Base interactions energy: -224.266 where: short stacking energy: -119.166 Base-Backbone interact. energy: -1.431 local terms energy: -209.693193 where: bonds (distance) C4'-P energy: -51.980 bonds (distance) P-C4' energy: -56.021 flat angles C4'-P-C4' energy: -59.671 flat angles P-C4'-P energy: -32.934 tors. eta vs tors. theta energy: -9.087 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: 9, replica: 2 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -295.049374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.049374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.049374 (E_RNA) where: Base-Base interactions energy: -116.223 where: short stacking energy: -78.418 Base-Backbone interact. energy: -1.631 local terms energy: -177.195628 where: bonds (distance) C4'-P energy: -55.575 bonds (distance) P-C4' energy: -46.104 flat angles C4'-P-C4' energy: -49.544 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -3.603 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: 10, replica: 7 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -264.289680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.289680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.289680 (E_RNA) where: Base-Base interactions energy: -113.863 where: short stacking energy: -78.361 Base-Backbone interact. energy: -0.102 local terms energy: -150.325011 where: bonds (distance) C4'-P energy: -40.296 bonds (distance) P-C4' energy: -54.589 flat angles C4'-P-C4' energy: -38.055 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: 7.916 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: 1, replica: 6 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1001.925340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.925340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.925340 (E_RNA) where: Base-Base interactions energy: -664.989 where: short stacking energy: -305.599 Base-Backbone interact. energy: -0.123 local terms energy: -336.813638 where: bonds (distance) C4'-P energy: -60.969 bonds (distance) P-C4' energy: -65.870 flat angles C4'-P-C4' energy: -64.160 flat angles P-C4'-P energy: -52.226 tors. eta vs tors. theta energy: -93.588 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: 2, replica: 9 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -928.477247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.477247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.477247 (E_RNA) where: Base-Base interactions energy: -620.665 where: short stacking energy: -263.387 Base-Backbone interact. energy: -1.508 local terms energy: -306.304904 where: bonds (distance) C4'-P energy: -65.551 bonds (distance) P-C4' energy: -54.696 flat angles C4'-P-C4' energy: -68.745 flat angles P-C4'-P energy: -47.223 tors. eta vs tors. theta energy: -70.090 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: 3, replica: 10 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -918.484327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.484327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.484327 (E_RNA) where: Base-Base interactions energy: -613.453 where: short stacking energy: -251.610 Base-Backbone interact. energy: -1.268 local terms energy: -303.762728 where: bonds (distance) C4'-P energy: -62.668 bonds (distance) P-C4' energy: -54.285 flat angles C4'-P-C4' energy: -62.571 flat angles P-C4'-P energy: -42.701 tors. eta vs tors. theta energy: -81.537 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: 4, replica: 1 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -865.893455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.893455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.893455 (E_RNA) where: Base-Base interactions energy: -579.781 where: short stacking energy: -263.220 Base-Backbone interact. energy: -0.926 local terms energy: -285.186966 where: bonds (distance) C4'-P energy: -57.621 bonds (distance) P-C4' energy: -56.338 flat angles C4'-P-C4' energy: -58.817 flat angles P-C4'-P energy: -38.940 tors. eta vs tors. theta energy: -73.472 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: 5, replica: 8 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -781.379657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.379657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.379657 (E_RNA) where: Base-Base interactions energy: -531.673 where: short stacking energy: -236.909 Base-Backbone interact. energy: -1.715 local terms energy: -247.991938 where: bonds (distance) C4'-P energy: -55.232 bonds (distance) P-C4' energy: -54.869 flat angles C4'-P-C4' energy: -53.343 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -57.797 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: 6, replica: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -758.308187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.308187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.308187 (E_RNA) where: Base-Base interactions energy: -484.375 where: short stacking energy: -231.720 Base-Backbone interact. energy: -0.343 local terms energy: -273.590511 where: bonds (distance) C4'-P energy: -54.949 bonds (distance) P-C4' energy: -43.801 flat angles C4'-P-C4' energy: -63.874 flat angles P-C4'-P energy: -43.167 tors. eta vs tors. theta energy: -67.799 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: 3 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -735.305563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.305563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.305563 (E_RNA) where: Base-Base interactions energy: -478.399 where: short stacking energy: -217.606 Base-Backbone interact. energy: -1.689 local terms energy: -255.217261 where: bonds (distance) C4'-P energy: -41.996 bonds (distance) P-C4' energy: -56.679 flat angles C4'-P-C4' energy: -56.249 flat angles P-C4'-P energy: -41.067 tors. eta vs tors. theta energy: -59.227 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: 8, replica: 5 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -407.554106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.554106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.554106 (E_RNA) where: Base-Base interactions energy: -242.496 where: short stacking energy: -112.760 Base-Backbone interact. energy: 1.219 local terms energy: -166.276907 where: bonds (distance) C4'-P energy: -47.480 bonds (distance) P-C4' energy: -50.659 flat angles C4'-P-C4' energy: -47.923 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: 3.295 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: 9, replica: 7 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -271.858128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.858128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.858128 (E_RNA) where: Base-Base interactions energy: -106.250 where: short stacking energy: -92.102 Base-Backbone interact. energy: 1.131 local terms energy: -166.739012 where: bonds (distance) C4'-P energy: -56.275 bonds (distance) P-C4' energy: -44.294 flat angles C4'-P-C4' energy: -34.998 flat angles P-C4'-P energy: -30.682 tors. eta vs tors. theta energy: -0.489 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: 10, replica: 2 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -249.121668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.121668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.121668 (E_RNA) where: Base-Base interactions energy: -92.276 where: short stacking energy: -67.240 Base-Backbone interact. energy: 0.615 local terms energy: -157.460357 where: bonds (distance) C4'-P energy: -49.734 bonds (distance) P-C4' energy: -55.941 flat angles C4'-P-C4' energy: -47.254 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: 13.788 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: 6 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -994.604058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.604058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.604058 (E_RNA) where: Base-Base interactions energy: -672.405 where: short stacking energy: -304.251 Base-Backbone interact. energy: -0.189 local terms energy: -322.009821 where: bonds (distance) C4'-P energy: -56.392 bonds (distance) P-C4' energy: -63.776 flat angles C4'-P-C4' energy: -71.490 flat angles P-C4'-P energy: -37.947 tors. eta vs tors. theta energy: -92.405 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: 2, replica: 9 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -939.717492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.717492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.717492 (E_RNA) where: Base-Base interactions energy: -636.674 where: short stacking energy: -279.616 Base-Backbone interact. energy: -1.874 local terms energy: -301.170011 where: bonds (distance) C4'-P energy: -61.688 bonds (distance) P-C4' energy: -64.343 flat angles C4'-P-C4' energy: -62.190 flat angles P-C4'-P energy: -39.146 tors. eta vs tors. theta energy: -73.803 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: 10 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -920.475363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.475363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.475363 (E_RNA) where: Base-Base interactions energy: -628.187 where: short stacking energy: -269.272 Base-Backbone interact. energy: -1.507 local terms energy: -290.780374 where: bonds (distance) C4'-P energy: -56.177 bonds (distance) P-C4' energy: -62.378 flat angles C4'-P-C4' energy: -59.889 flat angles P-C4'-P energy: -35.936 tors. eta vs tors. theta energy: -76.401 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: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -880.306351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.306351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.306351 (E_RNA) where: Base-Base interactions energy: -583.435 where: short stacking energy: -261.563 Base-Backbone interact. energy: -1.172 local terms energy: -295.699213 where: bonds (distance) C4'-P energy: -52.200 bonds (distance) P-C4' energy: -67.004 flat angles C4'-P-C4' energy: -62.142 flat angles P-C4'-P energy: -43.598 tors. eta vs tors. theta energy: -70.756 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: 8 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -754.083964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.083964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.083964 (E_RNA) where: Base-Base interactions energy: -505.847 where: short stacking energy: -223.213 Base-Backbone interact. energy: -0.728 local terms energy: -247.508880 where: bonds (distance) C4'-P energy: -56.799 bonds (distance) P-C4' energy: -56.720 flat angles C4'-P-C4' energy: -47.289 flat angles P-C4'-P energy: -36.427 tors. eta vs tors. theta energy: -50.273 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: 3 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -754.595403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.595403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.595403 (E_RNA) where: Base-Base interactions energy: -510.175 where: short stacking energy: -208.292 Base-Backbone interact. energy: 0.427 local terms energy: -244.847280 where: bonds (distance) C4'-P energy: -56.248 bonds (distance) P-C4' energy: -55.802 flat angles C4'-P-C4' energy: -56.499 flat angles P-C4'-P energy: -36.742 tors. eta vs tors. theta energy: -39.557 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: 7, replica: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -720.426069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.426069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.426069 (E_RNA) where: Base-Base interactions energy: -464.091 where: short stacking energy: -208.942 Base-Backbone interact. energy: 0.037 local terms energy: -256.371922 where: bonds (distance) C4'-P energy: -57.009 bonds (distance) P-C4' energy: -58.047 flat angles C4'-P-C4' energy: -52.591 flat angles P-C4'-P energy: -36.158 tors. eta vs tors. theta energy: -52.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -437.301060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.301060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.301060 (E_RNA) where: Base-Base interactions energy: -226.827 where: short stacking energy: -109.337 Base-Backbone interact. energy: 1.868 local terms energy: -212.342285 where: bonds (distance) C4'-P energy: -47.302 bonds (distance) P-C4' energy: -60.833 flat angles C4'-P-C4' energy: -52.728 flat angles P-C4'-P energy: -32.145 tors. eta vs tors. theta energy: -19.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -308.062138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.062138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.062138 (E_RNA) where: Base-Base interactions energy: -139.990 where: short stacking energy: -98.370 Base-Backbone interact. energy: 0.221 local terms energy: -168.293047 where: bonds (distance) C4'-P energy: -43.706 bonds (distance) P-C4' energy: -60.127 flat angles C4'-P-C4' energy: -51.033 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: 0.669 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: 10, replica: 2 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -246.698402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.698402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.698402 (E_RNA) where: Base-Base interactions energy: -61.166 where: short stacking energy: -59.506 Base-Backbone interact. energy: -0.801 local terms energy: -184.730759 where: bonds (distance) C4'-P energy: -51.677 bonds (distance) P-C4' energy: -58.497 flat angles C4'-P-C4' energy: -42.869 flat angles P-C4'-P energy: -34.655 tors. eta vs tors. theta energy: 2.967 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: 1, replica: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -999.076661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.076661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.076661 (E_RNA) where: Base-Base interactions energy: -659.190 where: short stacking energy: -288.459 Base-Backbone interact. energy: -1.403 local terms energy: -338.483725 where: bonds (distance) C4'-P energy: -65.041 bonds (distance) P-C4' energy: -61.559 flat angles C4'-P-C4' energy: -71.380 flat angles P-C4'-P energy: -47.124 tors. eta vs tors. theta energy: -93.379 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: 2, replica: 9 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -937.632368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.632368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.632368 (E_RNA) where: Base-Base interactions energy: -630.062 where: short stacking energy: -258.611 Base-Backbone interact. energy: -1.323 local terms energy: -306.247189 where: bonds (distance) C4'-P energy: -61.410 bonds (distance) P-C4' energy: -65.059 flat angles C4'-P-C4' energy: -67.534 flat angles P-C4'-P energy: -38.367 tors. eta vs tors. theta energy: -73.877 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: 3, replica: 10 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -925.336870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.336870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.336870 (E_RNA) where: Base-Base interactions energy: -622.607 where: short stacking energy: -243.915 Base-Backbone interact. energy: -1.520 local terms energy: -301.210177 where: bonds (distance) C4'-P energy: -64.004 bonds (distance) P-C4' energy: -64.541 flat angles C4'-P-C4' energy: -58.754 flat angles P-C4'-P energy: -46.065 tors. eta vs tors. theta energy: -67.846 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: 190 Temperature: 1.050000 Total energy: -902.778263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.778263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.778263 (E_RNA) where: Base-Base interactions energy: -595.533 where: short stacking energy: -263.308 Base-Backbone interact. energy: -2.927 local terms energy: -304.318343 where: bonds (distance) C4'-P energy: -57.111 bonds (distance) P-C4' energy: -62.970 flat angles C4'-P-C4' energy: -65.530 flat angles P-C4'-P energy: -42.826 tors. eta vs tors. theta energy: -75.881 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: 8 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -768.100156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.100156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.100156 (E_RNA) where: Base-Base interactions energy: -501.227 where: short stacking energy: -240.351 Base-Backbone interact. energy: -0.735 local terms energy: -266.137598 where: bonds (distance) C4'-P energy: -53.996 bonds (distance) P-C4' energy: -42.379 flat angles C4'-P-C4' energy: -67.319 flat angles P-C4'-P energy: -41.148 tors. eta vs tors. theta energy: -61.294 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: 6, replica: 3 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -771.195561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.195561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.195561 (E_RNA) where: Base-Base interactions energy: -518.599 where: short stacking energy: -241.608 Base-Backbone interact. energy: 0.131 local terms energy: -252.728083 where: bonds (distance) C4'-P energy: -65.180 bonds (distance) P-C4' energy: -49.953 flat angles C4'-P-C4' energy: -50.941 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -62.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -695.295350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.295350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.295350 (E_RNA) where: Base-Base interactions energy: -450.583 where: short stacking energy: -199.837 Base-Backbone interact. energy: 1.118 local terms energy: -245.830296 where: bonds (distance) C4'-P energy: -47.621 bonds (distance) P-C4' energy: -54.551 flat angles C4'-P-C4' energy: -56.844 flat angles P-C4'-P energy: -29.719 tors. eta vs tors. theta energy: -57.095 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: 8, replica: 5 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -504.111072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.111072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.111072 (E_RNA) where: Base-Base interactions energy: -285.294 where: short stacking energy: -164.799 Base-Backbone interact. energy: 1.133 local terms energy: -219.949777 where: bonds (distance) C4'-P energy: -56.964 bonds (distance) P-C4' energy: -44.223 flat angles C4'-P-C4' energy: -53.329 flat angles P-C4'-P energy: -40.246 tors. eta vs tors. theta energy: -25.187 Dist. restrs. and SS energy: 0.000 (S_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: 190 Temperature: 1.300000 Total energy: -272.027728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.027728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.027728 (E_RNA) where: Base-Base interactions energy: -86.385 where: short stacking energy: -70.748 Base-Backbone interact. energy: 1.241 local terms energy: -186.883566 where: bonds (distance) C4'-P energy: -52.791 bonds (distance) P-C4' energy: -54.918 flat angles C4'-P-C4' energy: -55.670 flat angles P-C4'-P energy: -32.596 tors. eta vs tors. theta energy: 9.091 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: 10, replica: 7 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -255.688091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.688091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.688091 (E_RNA) where: Base-Base interactions energy: -93.611 where: short stacking energy: -81.182 Base-Backbone interact. energy: 1.009 local terms energy: -163.085623 where: bonds (distance) C4'-P energy: -49.349 bonds (distance) P-C4' energy: -55.243 flat angles C4'-P-C4' energy: -38.067 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: 4.997 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: 1, replica: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -987.827035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.827035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.827035 (E_RNA) where: Base-Base interactions energy: -651.892 where: short stacking energy: -300.785 Base-Backbone interact. energy: 1.870 local terms energy: -337.804923 where: bonds (distance) C4'-P energy: -64.129 bonds (distance) P-C4' energy: -70.377 flat angles C4'-P-C4' energy: -74.992 flat angles P-C4'-P energy: -38.763 tors. eta vs tors. theta energy: -89.544 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: 2, replica: 10 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -932.292945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.292945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.292945 (E_RNA) where: Base-Base interactions energy: -627.856 where: short stacking energy: -258.336 Base-Backbone interact. energy: 3.152 local terms energy: -307.588120 where: bonds (distance) C4'-P energy: -61.539 bonds (distance) P-C4' energy: -54.729 flat angles C4'-P-C4' energy: -69.379 flat angles P-C4'-P energy: -52.399 tors. eta vs tors. theta energy: -69.542 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: 9 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -883.239494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.239494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.239494 (E_RNA) where: Base-Base interactions energy: -609.151 where: short stacking energy: -265.696 Base-Backbone interact. energy: -3.362 local terms energy: -270.726574 where: bonds (distance) C4'-P energy: -49.307 bonds (distance) P-C4' energy: -66.049 flat angles C4'-P-C4' energy: -55.582 flat angles P-C4'-P energy: -28.072 tors. eta vs tors. theta energy: -71.716 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: 4, replica: 1 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -877.914593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.914593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.914593 (E_RNA) where: Base-Base interactions energy: -582.999 where: short stacking energy: -256.465 Base-Backbone interact. energy: -0.709 local terms energy: -294.206304 where: bonds (distance) C4'-P energy: -67.182 bonds (distance) P-C4' energy: -57.292 flat angles C4'-P-C4' energy: -63.254 flat angles P-C4'-P energy: -36.202 tors. eta vs tors. theta energy: -70.276 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: 8 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -775.595228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.595228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.595228 (E_RNA) where: Base-Base interactions energy: -499.479 where: short stacking energy: -242.304 Base-Backbone interact. energy: -1.041 local terms energy: -275.075569 where: bonds (distance) C4'-P energy: -49.381 bonds (distance) P-C4' energy: -55.557 flat angles C4'-P-C4' energy: -61.586 flat angles P-C4'-P energy: -40.661 tors. eta vs tors. theta energy: -67.890 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: 6, replica: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -667.628002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.628002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.628002 (E_RNA) where: Base-Base interactions energy: -450.141 where: short stacking energy: -187.475 Base-Backbone interact. energy: -0.623 local terms energy: -216.864508 where: bonds (distance) C4'-P energy: -47.289 bonds (distance) P-C4' energy: -50.428 flat angles C4'-P-C4' energy: -45.179 flat angles P-C4'-P energy: -30.545 tors. eta vs tors. theta energy: -43.423 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: 7, replica: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -747.153655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.153655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.153655 (E_RNA) where: Base-Base interactions energy: -481.440 where: short stacking energy: -220.742 Base-Backbone interact. energy: 0.818 local terms energy: -266.532007 where: bonds (distance) C4'-P energy: -40.750 bonds (distance) P-C4' energy: -60.252 flat angles C4'-P-C4' energy: -63.619 flat angles P-C4'-P energy: -43.441 tors. eta vs tors. theta energy: -58.470 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: 5 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -459.081169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.081169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.081169 (E_RNA) where: Base-Base interactions energy: -251.364 where: short stacking energy: -154.630 Base-Backbone interact. energy: 2.303 local terms energy: -210.019457 where: bonds (distance) C4'-P energy: -52.789 bonds (distance) P-C4' energy: -56.805 flat angles C4'-P-C4' energy: -51.191 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -24.017 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: 9, replica: 2 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -289.440660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.440660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.440660 (E_RNA) where: Base-Base interactions energy: -110.529 where: short stacking energy: -86.739 Base-Backbone interact. energy: -1.601 local terms energy: -177.310767 where: bonds (distance) C4'-P energy: -53.284 bonds (distance) P-C4' energy: -56.134 flat angles C4'-P-C4' energy: -44.582 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -2.034 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: 7 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -241.446924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.446924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.446924 (E_RNA) where: Base-Base interactions energy: -62.211 where: short stacking energy: -53.838 Base-Backbone interact. energy: 0.832 local terms energy: -180.068603 where: bonds (distance) C4'-P energy: -50.417 bonds (distance) P-C4' energy: -67.839 flat angles C4'-P-C4' energy: -42.449 flat angles P-C4'-P energy: -28.878 tors. eta vs tors. theta energy: 9.515 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: 1, replica: 6 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -987.705600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.705600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.705600 (E_RNA) where: Base-Base interactions energy: -649.574 where: short stacking energy: -308.767 Base-Backbone interact. energy: -1.446 local terms energy: -336.684984 where: bonds (distance) C4'-P energy: -64.058 bonds (distance) P-C4' energy: -60.179 flat angles C4'-P-C4' energy: -71.304 flat angles P-C4'-P energy: -48.352 tors. eta vs tors. theta energy: -92.792 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: 2, replica: 10 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -919.357320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.357320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.357320 (E_RNA) where: Base-Base interactions energy: -615.620 where: short stacking energy: -261.105 Base-Backbone interact. energy: -1.586 local terms energy: -302.151356 where: bonds (distance) C4'-P energy: -62.880 bonds (distance) P-C4' energy: -61.139 flat angles C4'-P-C4' energy: -66.574 flat angles P-C4'-P energy: -33.904 tors. eta vs tors. theta energy: -77.654 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: 3, replica: 9 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -910.569295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.569295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.569295 (E_RNA) where: Base-Base interactions energy: -615.599 where: short stacking energy: -266.311 Base-Backbone interact. energy: -2.460 local terms energy: -292.509784 where: bonds (distance) C4'-P energy: -60.464 bonds (distance) P-C4' energy: -58.544 flat angles C4'-P-C4' energy: -60.399 flat angles P-C4'-P energy: -44.911 tors. eta vs tors. theta energy: -68.192 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: 4, replica: 1 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -849.028618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.028618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.028618 (E_RNA) where: Base-Base interactions energy: -573.493 where: short stacking energy: -262.961 Base-Backbone interact. energy: -1.416 local terms energy: -274.119561 where: bonds (distance) C4'-P energy: -55.505 bonds (distance) P-C4' energy: -61.528 flat angles C4'-P-C4' energy: -56.228 flat angles P-C4'-P energy: -32.031 tors. eta vs tors. theta energy: -68.828 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: 8 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -768.812764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.812764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.812764 (E_RNA) where: Base-Base interactions energy: -500.298 where: short stacking energy: -229.325 Base-Backbone interact. energy: -0.559 local terms energy: -267.955981 where: bonds (distance) C4'-P energy: -54.437 bonds (distance) P-C4' energy: -64.675 flat angles C4'-P-C4' energy: -57.608 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -66.836 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: 6, replica: 4 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -721.521310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.521310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.521310 (E_RNA) where: Base-Base interactions energy: -458.562 where: short stacking energy: -191.474 Base-Backbone interact. energy: -2.512 local terms energy: -260.447328 where: bonds (distance) C4'-P energy: -57.642 bonds (distance) P-C4' energy: -55.445 flat angles C4'-P-C4' energy: -60.632 flat angles P-C4'-P energy: -33.805 tors. eta vs tors. theta energy: -52.924 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: 7, replica: 3 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -738.342477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.342477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.342477 (E_RNA) where: Base-Base interactions energy: -480.986 where: short stacking energy: -210.633 Base-Backbone interact. energy: -0.671 local terms energy: -256.685070 where: bonds (distance) C4'-P energy: -64.726 bonds (distance) P-C4' energy: -46.527 flat angles C4'-P-C4' energy: -63.076 flat angles P-C4'-P energy: -28.320 tors. eta vs tors. theta energy: -54.036 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: 8, replica: 5 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -446.734054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.734054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.734054 (E_RNA) where: Base-Base interactions energy: -242.183 where: short stacking energy: -121.170 Base-Backbone interact. energy: -0.850 local terms energy: -203.700421 where: bonds (distance) C4'-P energy: -52.561 bonds (distance) P-C4' energy: -59.144 flat angles C4'-P-C4' energy: -45.074 flat angles P-C4'-P energy: -31.385 tors. eta vs tors. theta energy: -15.536 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: 7 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -281.194453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.194453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.194453 (E_RNA) where: Base-Base interactions energy: -133.153 where: short stacking energy: -84.377 Base-Backbone interact. energy: -3.036 local terms energy: -145.005845 where: bonds (distance) C4'-P energy: -45.817 bonds (distance) P-C4' energy: -49.717 flat angles C4'-P-C4' energy: -35.432 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: 5.026 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: 10, replica: 2 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -250.104183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.104183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.104183 (E_RNA) where: Base-Base interactions energy: -81.626 where: short stacking energy: -70.128 Base-Backbone interact. energy: -0.538 local terms energy: -167.941126 where: bonds (distance) C4'-P energy: -49.940 bonds (distance) P-C4' energy: -48.607 flat angles C4'-P-C4' energy: -53.919 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: 5.319 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: 1, replica: 6 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1002.385280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.385280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.385280 (E_RNA) where: Base-Base interactions energy: -660.023 where: short stacking energy: -308.845 Base-Backbone interact. energy: -0.854 local terms energy: -341.508865 where: bonds (distance) C4'-P energy: -63.092 bonds (distance) P-C4' energy: -63.045 flat angles C4'-P-C4' energy: -75.583 flat angles P-C4'-P energy: -44.642 tors. eta vs tors. theta energy: -95.146 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: 2, replica: 10 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -954.418139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.418139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.418139 (E_RNA) where: Base-Base interactions energy: -635.829 where: short stacking energy: -272.436 Base-Backbone interact. energy: -0.281 local terms energy: -318.307562 where: bonds (distance) C4'-P energy: -60.068 bonds (distance) P-C4' energy: -60.048 flat angles C4'-P-C4' energy: -68.835 flat angles P-C4'-P energy: -49.219 tors. eta vs tors. theta energy: -80.138 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: 9 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -921.069219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.069219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.069219 (E_RNA) where: Base-Base interactions energy: -617.795 where: short stacking energy: -282.301 Base-Backbone interact. energy: -1.733 local terms energy: -301.541041 where: bonds (distance) C4'-P energy: -57.997 bonds (distance) P-C4' energy: -60.221 flat angles C4'-P-C4' energy: -69.273 flat angles P-C4'-P energy: -39.803 tors. eta vs tors. theta energy: -74.248 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: 4, replica: 1 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -888.274932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.274932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.274932 (E_RNA) where: Base-Base interactions energy: -599.722 where: short stacking energy: -276.265 Base-Backbone interact. energy: -0.916 local terms energy: -287.636660 where: bonds (distance) C4'-P energy: -63.002 bonds (distance) P-C4' energy: -61.066 flat angles C4'-P-C4' energy: -63.004 flat angles P-C4'-P energy: -26.936 tors. eta vs tors. theta energy: -73.629 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: 5, replica: 8 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -817.645785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.645785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.645785 (E_RNA) where: Base-Base interactions energy: -552.029 where: short stacking energy: -241.544 Base-Backbone interact. energy: -1.289 local terms energy: -264.328148 where: bonds (distance) C4'-P energy: -58.519 bonds (distance) P-C4' energy: -57.279 flat angles C4'-P-C4' energy: -50.123 flat angles P-C4'-P energy: -34.251 tors. eta vs tors. theta energy: -64.156 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: 6, replica: 3 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -756.950438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.950438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.950438 (E_RNA) where: Base-Base interactions energy: -492.456 where: short stacking energy: -230.887 Base-Backbone interact. energy: -0.812 local terms energy: -263.682415 where: bonds (distance) C4'-P energy: -46.089 bonds (distance) P-C4' energy: -67.467 flat angles C4'-P-C4' energy: -52.033 flat angles P-C4'-P energy: -47.459 tors. eta vs tors. theta energy: -50.634 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: 4 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -666.609820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.609820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.609820 (E_RNA) where: Base-Base interactions energy: -435.918 where: short stacking energy: -187.872 Base-Backbone interact. energy: -0.857 local terms energy: -229.835115 where: bonds (distance) C4'-P energy: -43.584 bonds (distance) P-C4' energy: -58.775 flat angles C4'-P-C4' energy: -55.092 flat angles P-C4'-P energy: -36.419 tors. eta vs tors. theta energy: -35.967 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: 5 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -471.793319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.793319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.793319 (E_RNA) where: Base-Base interactions energy: -277.034 where: short stacking energy: -119.406 Base-Backbone interact. energy: 3.469 local terms energy: -198.228403 where: bonds (distance) C4'-P energy: -42.948 bonds (distance) P-C4' energy: -49.711 flat angles C4'-P-C4' energy: -41.801 flat angles P-C4'-P energy: -34.588 tors. eta vs tors. theta energy: -29.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -289.578232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.578232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.578232 (E_RNA) where: Base-Base interactions energy: -111.999 where: short stacking energy: -68.853 Base-Backbone interact. energy: 0.478 local terms energy: -178.057530 where: bonds (distance) C4'-P energy: -58.046 bonds (distance) P-C4' energy: -52.372 flat angles C4'-P-C4' energy: -56.847 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: 2.274 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: 10, replica: 2 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -249.048934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.048934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.048934 (E_RNA) where: Base-Base interactions energy: -98.944 where: short stacking energy: -78.929 Base-Backbone interact. energy: -1.580 local terms energy: -148.524834 where: bonds (distance) C4'-P energy: -51.274 bonds (distance) P-C4' energy: -49.557 flat angles C4'-P-C4' energy: -35.693 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: 3.573 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: 1, replica: 10 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -971.125646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.125646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.125646 (E_RNA) where: Base-Base interactions energy: -650.288 where: short stacking energy: -275.026 Base-Backbone interact. energy: -1.369 local terms energy: -319.468269 where: bonds (distance) C4'-P energy: -55.677 bonds (distance) P-C4' energy: -70.646 flat angles C4'-P-C4' energy: -67.870 flat angles P-C4'-P energy: -48.386 tors. eta vs tors. theta energy: -76.889 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: 2, replica: 6 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -967.162010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.162010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.162010 (E_RNA) where: Base-Base interactions energy: -636.167 where: short stacking energy: -289.503 Base-Backbone interact. energy: -0.502 local terms energy: -330.493195 where: bonds (distance) C4'-P energy: -67.316 bonds (distance) P-C4' energy: -62.379 flat angles C4'-P-C4' energy: -68.518 flat angles P-C4'-P energy: -43.563 tors. eta vs tors. theta energy: -88.717 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: 3, replica: 9 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -933.557582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.557582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.557582 (E_RNA) where: Base-Base interactions energy: -623.383 where: short stacking energy: -266.534 Base-Backbone interact. energy: -0.845 local terms energy: -309.329879 where: bonds (distance) C4'-P energy: -53.590 bonds (distance) P-C4' energy: -62.750 flat angles C4'-P-C4' energy: -75.062 flat angles P-C4'-P energy: -43.243 tors. eta vs tors. theta energy: -74.685 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: 4, replica: 1 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -867.744875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.744875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.744875 (E_RNA) where: Base-Base interactions energy: -578.369 where: short stacking energy: -270.302 Base-Backbone interact. energy: 1.426 local terms energy: -290.802394 where: bonds (distance) C4'-P energy: -66.128 bonds (distance) P-C4' energy: -61.809 flat angles C4'-P-C4' energy: -55.436 flat angles P-C4'-P energy: -34.361 tors. eta vs tors. theta energy: -73.068 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: 8 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -828.784550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.784550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.784550 (E_RNA) where: Base-Base interactions energy: -553.497 where: short stacking energy: -242.093 Base-Backbone interact. energy: -2.097 local terms energy: -273.190155 where: bonds (distance) C4'-P energy: -53.188 bonds (distance) P-C4' energy: -46.115 flat angles C4'-P-C4' energy: -65.331 flat angles P-C4'-P energy: -43.962 tors. eta vs tors. theta energy: -64.595 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: 6, replica: 3 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -758.008941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.008941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.008941 (E_RNA) where: Base-Base interactions energy: -504.179 where: short stacking energy: -234.838 Base-Backbone interact. energy: -0.324 local terms energy: -253.506121 where: bonds (distance) C4'-P energy: -51.919 bonds (distance) P-C4' energy: -49.520 flat angles C4'-P-C4' energy: -58.083 flat angles P-C4'-P energy: -37.229 tors. eta vs tors. theta energy: -56.755 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: 7, replica: 4 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -680.277149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.277149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.277149 (E_RNA) where: Base-Base interactions energy: -440.562 where: short stacking energy: -190.655 Base-Backbone interact. energy: -0.894 local terms energy: -238.821119 where: bonds (distance) C4'-P energy: -55.321 bonds (distance) P-C4' energy: -60.662 flat angles C4'-P-C4' energy: -55.552 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -44.621 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: 8, replica: 5 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -456.714798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.714798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.714798 (E_RNA) where: Base-Base interactions energy: -229.458 where: short stacking energy: -133.521 Base-Backbone interact. energy: 1.215 local terms energy: -228.472285 where: bonds (distance) C4'-P energy: -60.548 bonds (distance) P-C4' energy: -56.934 flat angles C4'-P-C4' energy: -62.068 flat angles P-C4'-P energy: -32.624 tors. eta vs tors. theta energy: -16.298 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: 2 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -281.479971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.479971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.479971 (E_RNA) where: Base-Base interactions energy: -114.054 where: short stacking energy: -100.119 Base-Backbone interact. energy: -0.679 local terms energy: -166.746807 where: bonds (distance) C4'-P energy: -53.195 bonds (distance) P-C4' energy: -55.920 flat angles C4'-P-C4' energy: -42.928 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -0.381 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: 7 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -240.260082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.260082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.260082 (E_RNA) where: Base-Base interactions energy: -101.799 where: short stacking energy: -86.981 Base-Backbone interact. energy: 2.014 local terms energy: -140.475592 where: bonds (distance) C4'-P energy: -44.319 bonds (distance) P-C4' energy: -51.499 flat angles C4'-P-C4' energy: -42.068 flat angles P-C4'-P energy: -9.112 tors. eta vs tors. theta energy: 6.523 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: 10 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -952.265389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.265389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.265389 (E_RNA) where: Base-Base interactions energy: -653.839 where: short stacking energy: -286.940 Base-Backbone interact. energy: -1.647 local terms energy: -296.778981 where: bonds (distance) C4'-P energy: -57.947 bonds (distance) P-C4' energy: -55.605 flat angles C4'-P-C4' energy: -65.770 flat angles P-C4'-P energy: -42.258 tors. eta vs tors. theta energy: -75.199 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: 2, replica: 9 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -954.093823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.093823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.093823 (E_RNA) where: Base-Base interactions energy: -636.895 where: short stacking energy: -289.472 Base-Backbone interact. energy: -1.868 local terms energy: -315.331139 where: bonds (distance) C4'-P energy: -59.320 bonds (distance) P-C4' energy: -59.623 flat angles C4'-P-C4' energy: -72.309 flat angles P-C4'-P energy: -44.170 tors. eta vs tors. theta energy: -79.910 Dist. restrs. and SS energy: 0.000 (S_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: 195 Temperature: 1.000000 Total energy: -947.809885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.809885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.809885 (E_RNA) where: Base-Base interactions energy: -630.080 where: short stacking energy: -288.109 Base-Backbone interact. energy: -0.007 local terms energy: -317.722375 where: bonds (distance) C4'-P energy: -57.402 bonds (distance) P-C4' energy: -66.782 flat angles C4'-P-C4' energy: -54.757 flat angles P-C4'-P energy: -47.032 tors. eta vs tors. theta energy: -91.750 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: 4, replica: 1 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -874.514345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.514345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.514345 (E_RNA) where: Base-Base interactions energy: -586.937 where: short stacking energy: -264.620 Base-Backbone interact. energy: -1.988 local terms energy: -285.589094 where: bonds (distance) C4'-P energy: -59.730 bonds (distance) P-C4' energy: -57.649 flat angles C4'-P-C4' energy: -60.236 flat angles P-C4'-P energy: -38.444 tors. eta vs tors. theta energy: -69.529 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: 8 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -841.469009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.469009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.469009 (E_RNA) where: Base-Base interactions energy: -563.286 where: short stacking energy: -260.334 Base-Backbone interact. energy: -0.914 local terms energy: -277.268726 where: bonds (distance) C4'-P energy: -55.773 bonds (distance) P-C4' energy: -47.990 flat angles C4'-P-C4' energy: -57.775 flat angles P-C4'-P energy: -29.461 tors. eta vs tors. theta energy: -86.269 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: 6, replica: 3 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -764.948789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.948789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.948789 (E_RNA) where: Base-Base interactions energy: -496.807 where: short stacking energy: -224.979 Base-Backbone interact. energy: -2.614 local terms energy: -265.527190 where: bonds (distance) C4'-P energy: -45.588 bonds (distance) P-C4' energy: -59.217 flat angles C4'-P-C4' energy: -63.274 flat angles P-C4'-P energy: -43.854 tors. eta vs tors. theta energy: -53.594 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: 7, replica: 4 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -689.080926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.080926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.080926 (E_RNA) where: Base-Base interactions energy: -445.152 where: short stacking energy: -182.673 Base-Backbone interact. energy: -0.817 local terms energy: -243.111663 where: bonds (distance) C4'-P energy: -52.741 bonds (distance) P-C4' energy: -55.189 flat angles C4'-P-C4' energy: -57.436 flat angles P-C4'-P energy: -37.059 tors. eta vs tors. theta energy: -40.687 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: 8, replica: 5 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -472.832478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.832478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.832478 (E_RNA) where: Base-Base interactions energy: -278.472 where: short stacking energy: -134.695 Base-Backbone interact. energy: -2.588 local terms energy: -191.771805 where: bonds (distance) C4'-P energy: -47.683 bonds (distance) P-C4' energy: -41.192 flat angles C4'-P-C4' energy: -59.134 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -20.115 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: 9, replica: 2 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -271.514381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.514381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.514381 (E_RNA) where: Base-Base interactions energy: -101.680 where: short stacking energy: -80.989 Base-Backbone interact. energy: 3.703 local terms energy: -173.537990 where: bonds (distance) C4'-P energy: -52.151 bonds (distance) P-C4' energy: -51.820 flat angles C4'-P-C4' energy: -40.548 flat angles P-C4'-P energy: -28.988 tors. eta vs tors. theta energy: -0.031 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: 10, replica: 7 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -302.881295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.881295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.881295 (E_RNA) where: Base-Base interactions energy: -132.424 where: short stacking energy: -101.801 Base-Backbone interact. energy: 6.142 local terms energy: -176.599038 where: bonds (distance) C4'-P energy: -48.868 bonds (distance) P-C4' energy: -51.012 flat angles C4'-P-C4' energy: -49.152 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -2.700 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: 1, replica: 10 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -963.062119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.062119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.062119 (E_RNA) where: Base-Base interactions energy: -662.057 where: short stacking energy: -269.348 Base-Backbone interact. energy: -3.423 local terms energy: -297.581854 where: bonds (distance) C4'-P energy: -51.503 bonds (distance) P-C4' energy: -57.534 flat angles C4'-P-C4' energy: -59.004 flat angles P-C4'-P energy: -51.487 tors. eta vs tors. theta energy: -78.054 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: 2, replica: 9 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -956.445388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.445388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.445388 (E_RNA) where: Base-Base interactions energy: -646.381 where: short stacking energy: -280.441 Base-Backbone interact. energy: 2.350 local terms energy: -312.414016 where: bonds (distance) C4'-P energy: -61.334 bonds (distance) P-C4' energy: -55.995 flat angles C4'-P-C4' energy: -69.984 flat angles P-C4'-P energy: -40.971 tors. eta vs tors. theta energy: -84.130 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: 3, replica: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -892.252935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.252935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.252935 (E_RNA) where: Base-Base interactions energy: -585.572 where: short stacking energy: -268.756 Base-Backbone interact. energy: -2.817 local terms energy: -303.864053 where: bonds (distance) C4'-P energy: -55.840 bonds (distance) P-C4' energy: -59.401 flat angles C4'-P-C4' energy: -66.863 flat angles P-C4'-P energy: -45.534 tors. eta vs tors. theta energy: -76.226 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: 4, replica: 6 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -934.933435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.933435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.933435 (E_RNA) where: Base-Base interactions energy: -643.872 where: short stacking energy: -281.861 Base-Backbone interact. energy: -0.531 local terms energy: -290.530645 where: bonds (distance) C4'-P energy: -56.997 bonds (distance) P-C4' energy: -52.887 flat angles C4'-P-C4' energy: -52.419 flat angles P-C4'-P energy: -34.462 tors. eta vs tors. theta energy: -93.765 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: 8 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -835.154481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.154481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.154481 (E_RNA) where: Base-Base interactions energy: -549.072 where: short stacking energy: -243.573 Base-Backbone interact. energy: -2.175 local terms energy: -283.907859 where: bonds (distance) C4'-P energy: -51.037 bonds (distance) P-C4' energy: -63.775 flat angles C4'-P-C4' energy: -61.401 flat angles P-C4'-P energy: -42.683 tors. eta vs tors. theta energy: -65.012 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: 3 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -769.291436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.291436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.291436 (E_RNA) where: Base-Base interactions energy: -505.585 where: short stacking energy: -229.204 Base-Backbone interact. energy: 0.086 local terms energy: -263.791784 where: bonds (distance) C4'-P energy: -58.051 bonds (distance) P-C4' energy: -55.039 flat angles C4'-P-C4' energy: -59.104 flat angles P-C4'-P energy: -36.841 tors. eta vs tors. theta energy: -54.758 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: 7, replica: 4 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -745.521840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.521840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.521840 (E_RNA) where: Base-Base interactions energy: -480.508 where: short stacking energy: -199.749 Base-Backbone interact. energy: 0.052 local terms energy: -265.065879 where: bonds (distance) C4'-P energy: -47.980 bonds (distance) P-C4' energy: -56.671 flat angles C4'-P-C4' energy: -65.551 flat angles P-C4'-P energy: -29.560 tors. eta vs tors. theta energy: -65.305 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: 5 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -440.591793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.591793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.591793 (E_RNA) where: Base-Base interactions energy: -223.476 where: short stacking energy: -127.807 Base-Backbone interact. energy: 1.220 local terms energy: -218.335807 where: bonds (distance) C4'-P energy: -55.121 bonds (distance) P-C4' energy: -61.260 flat angles C4'-P-C4' energy: -51.807 flat angles P-C4'-P energy: -30.808 tors. eta vs tors. theta energy: -19.341 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: 2 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -309.147286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.147286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.147286 (E_RNA) where: Base-Base interactions energy: -141.900 where: short stacking energy: -100.704 Base-Backbone interact. energy: 0.032 local terms energy: -167.279783 where: bonds (distance) C4'-P energy: -44.593 bonds (distance) P-C4' energy: -57.825 flat angles C4'-P-C4' energy: -38.181 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -3.348 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: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -305.725064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.725064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.725064 (E_RNA) where: Base-Base interactions energy: -119.492 where: short stacking energy: -77.447 Base-Backbone interact. energy: -1.068 local terms energy: -185.164647 where: bonds (distance) C4'-P energy: -55.304 bonds (distance) P-C4' energy: -62.633 flat angles C4'-P-C4' energy: -43.763 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: 3.850 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: 1, replica: 10 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1000.191979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.191979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.191979 (E_RNA) where: Base-Base interactions energy: -688.091 where: short stacking energy: -276.011 Base-Backbone interact. energy: -2.697 local terms energy: -309.403578 where: bonds (distance) C4'-P energy: -62.487 bonds (distance) P-C4' energy: -65.259 flat angles C4'-P-C4' energy: -69.428 flat angles P-C4'-P energy: -37.031 tors. eta vs tors. theta energy: -75.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -948.051580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.051580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.051580 (E_RNA) where: Base-Base interactions energy: -634.309 where: short stacking energy: -282.253 Base-Backbone interact. energy: -1.789 local terms energy: -311.953383 where: bonds (distance) C4'-P energy: -67.819 bonds (distance) P-C4' energy: -59.501 flat angles C4'-P-C4' energy: -66.611 flat angles P-C4'-P energy: -45.768 tors. eta vs tors. theta energy: -72.253 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: 3, replica: 1 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -903.130252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.130252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.130252 (E_RNA) where: Base-Base interactions energy: -576.909 where: short stacking energy: -274.997 Base-Backbone interact. energy: -0.147 local terms energy: -326.074473 where: bonds (distance) C4'-P energy: -71.041 bonds (distance) P-C4' energy: -64.621 flat angles C4'-P-C4' energy: -65.927 flat angles P-C4'-P energy: -48.417 tors. eta vs tors. theta energy: -76.068 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: 4, replica: 6 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -914.497974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.497974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.497974 (E_RNA) where: Base-Base interactions energy: -598.739 where: short stacking energy: -277.362 Base-Backbone interact. energy: -0.803 local terms energy: -314.955461 where: bonds (distance) C4'-P energy: -60.036 bonds (distance) P-C4' energy: -58.843 flat angles C4'-P-C4' energy: -69.275 flat angles P-C4'-P energy: -37.000 tors. eta vs tors. theta energy: -89.801 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: 8 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -790.427774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.427774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.427774 (E_RNA) where: Base-Base interactions energy: -511.526 where: short stacking energy: -240.643 Base-Backbone interact. energy: -2.163 local terms energy: -276.739522 where: bonds (distance) C4'-P energy: -55.244 bonds (distance) P-C4' energy: -52.852 flat angles C4'-P-C4' energy: -60.701 flat angles P-C4'-P energy: -40.465 tors. eta vs tors. theta energy: -67.477 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: 3 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -748.629291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.629291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.629291 (E_RNA) where: Base-Base interactions energy: -513.997 where: short stacking energy: -235.781 Base-Backbone interact. energy: -1.479 local terms energy: -233.153536 where: bonds (distance) C4'-P energy: -42.020 bonds (distance) P-C4' energy: -47.217 flat angles C4'-P-C4' energy: -60.803 flat angles P-C4'-P energy: -37.483 tors. eta vs tors. theta energy: -45.631 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: 7, replica: 4 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -689.987055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.987055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.987055 (E_RNA) where: Base-Base interactions energy: -464.077 where: short stacking energy: -209.498 Base-Backbone interact. energy: -0.592 local terms energy: -225.317868 where: bonds (distance) C4'-P energy: -42.861 bonds (distance) P-C4' energy: -55.600 flat angles C4'-P-C4' energy: -53.362 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -52.878 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: 8, replica: 5 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -475.571962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.571962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.571962 (E_RNA) where: Base-Base interactions energy: -266.493 where: short stacking energy: -147.217 Base-Backbone interact. energy: -2.051 local terms energy: -207.028309 where: bonds (distance) C4'-P energy: -53.774 bonds (distance) P-C4' energy: -45.239 flat angles C4'-P-C4' energy: -55.768 flat angles P-C4'-P energy: -35.850 tors. eta vs tors. theta energy: -16.398 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: 9, replica: 2 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -285.582003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.582003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.582003 (E_RNA) where: Base-Base interactions energy: -113.697 where: short stacking energy: -95.168 Base-Backbone interact. energy: -1.571 local terms energy: -170.313830 where: bonds (distance) C4'-P energy: -52.660 bonds (distance) P-C4' energy: -48.646 flat angles C4'-P-C4' energy: -37.644 flat angles P-C4'-P energy: -31.867 tors. eta vs tors. theta energy: 0.504 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: 10, replica: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -271.404244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.404244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.404244 (E_RNA) where: Base-Base interactions energy: -131.466 where: short stacking energy: -80.238 Base-Backbone interact. energy: -0.870 local terms energy: -139.067553 where: bonds (distance) C4'-P energy: -44.754 bonds (distance) P-C4' energy: -41.382 flat angles C4'-P-C4' energy: -39.655 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: 5.930 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: 1, replica: 10 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -959.594475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.594475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.594475 (E_RNA) where: Base-Base interactions energy: -664.795 where: short stacking energy: -273.678 Base-Backbone interact. energy: -2.729 local terms energy: -292.071084 where: bonds (distance) C4'-P energy: -60.763 bonds (distance) P-C4' energy: -62.573 flat angles C4'-P-C4' energy: -62.234 flat angles P-C4'-P energy: -45.708 tors. eta vs tors. theta energy: -60.793 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: 2, replica: 9 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -944.498725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.498725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.498725 (E_RNA) where: Base-Base interactions energy: -647.564 where: short stacking energy: -279.015 Base-Backbone interact. energy: -2.176 local terms energy: -294.759157 where: bonds (distance) C4'-P energy: -59.440 bonds (distance) P-C4' energy: -48.934 flat angles C4'-P-C4' energy: -73.576 flat angles P-C4'-P energy: -41.525 tors. eta vs tors. theta energy: -71.284 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: 6 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -939.389255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.389255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.389255 (E_RNA) where: Base-Base interactions energy: -627.072 where: short stacking energy: -285.569 Base-Backbone interact. energy: -0.886 local terms energy: -311.431672 where: bonds (distance) C4'-P energy: -61.735 bonds (distance) P-C4' energy: -53.502 flat angles C4'-P-C4' energy: -68.944 flat angles P-C4'-P energy: -42.575 tors. eta vs tors. theta energy: -84.675 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: 1 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -845.460487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.460487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.460487 (E_RNA) where: Base-Base interactions energy: -592.059 where: short stacking energy: -265.975 Base-Backbone interact. energy: -0.726 local terms energy: -252.675614 where: bonds (distance) C4'-P energy: -44.877 bonds (distance) P-C4' energy: -53.617 flat angles C4'-P-C4' energy: -51.803 flat angles P-C4'-P energy: -36.010 tors. eta vs tors. theta energy: -66.369 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: 5, replica: 3 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -769.353524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.353524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.353524 (E_RNA) where: Base-Base interactions energy: -500.086 where: short stacking energy: -244.971 Base-Backbone interact. energy: -2.053 local terms energy: -267.214751 where: bonds (distance) C4'-P energy: -46.985 bonds (distance) P-C4' energy: -47.442 flat angles C4'-P-C4' energy: -60.824 flat angles P-C4'-P energy: -40.720 tors. eta vs tors. theta energy: -71.245 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: 6, replica: 8 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -752.494434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.494434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.494434 (E_RNA) where: Base-Base interactions energy: -483.120 where: short stacking energy: -227.921 Base-Backbone interact. energy: 0.666 local terms energy: -270.040232 where: bonds (distance) C4'-P energy: -44.481 bonds (distance) P-C4' energy: -60.955 flat angles C4'-P-C4' energy: -69.287 flat angles P-C4'-P energy: -34.537 tors. eta vs tors. theta energy: -60.779 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: 7, replica: 4 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -656.781040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.781040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.781040 (E_RNA) where: Base-Base interactions energy: -445.787 where: short stacking energy: -197.372 Base-Backbone interact. energy: 1.752 local terms energy: -212.745612 where: bonds (distance) C4'-P energy: -64.462 bonds (distance) P-C4' energy: -37.777 flat angles C4'-P-C4' energy: -44.378 flat angles P-C4'-P energy: -30.583 tors. eta vs tors. theta energy: -35.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -467.333665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.333665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.333665 (E_RNA) where: Base-Base interactions energy: -242.438 where: short stacking energy: -126.839 Base-Backbone interact. energy: -1.855 local terms energy: -223.040163 where: bonds (distance) C4'-P energy: -57.830 bonds (distance) P-C4' energy: -64.199 flat angles C4'-P-C4' energy: -50.042 flat angles P-C4'-P energy: -30.447 tors. eta vs tors. theta energy: -20.522 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: 7 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -309.992620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.992620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.992620 (E_RNA) where: Base-Base interactions energy: -118.951 where: short stacking energy: -74.032 Base-Backbone interact. energy: 0.591 local terms energy: -191.632466 where: bonds (distance) C4'-P energy: -40.721 bonds (distance) P-C4' energy: -56.359 flat angles C4'-P-C4' energy: -58.487 flat angles P-C4'-P energy: -36.631 tors. eta vs tors. theta energy: 0.565 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: 10, replica: 2 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -264.404789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.404789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.404789 (E_RNA) where: Base-Base interactions energy: -81.975 where: short stacking energy: -71.571 Base-Backbone interact. energy: -1.705 local terms energy: -180.724792 where: bonds (distance) C4'-P energy: -51.157 bonds (distance) P-C4' energy: -58.495 flat angles C4'-P-C4' energy: -49.548 flat angles P-C4'-P energy: -32.090 tors. eta vs tors. theta energy: 10.564 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: 1, replica: 10 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -955.836103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.836103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.836103 (E_RNA) where: Base-Base interactions energy: -652.585 where: short stacking energy: -275.956 Base-Backbone interact. energy: -1.936 local terms energy: -301.315651 where: bonds (distance) C4'-P energy: -58.555 bonds (distance) P-C4' energy: -51.133 flat angles C4'-P-C4' energy: -67.921 flat angles P-C4'-P energy: -47.849 tors. eta vs tors. theta energy: -75.858 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: 2, replica: 6 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -958.029700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.029700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.029700 (E_RNA) where: Base-Base interactions energy: -626.972 where: short stacking energy: -296.313 Base-Backbone interact. energy: 0.431 local terms energy: -331.488192 where: bonds (distance) C4'-P energy: -61.580 bonds (distance) P-C4' energy: -59.675 flat angles C4'-P-C4' energy: -73.359 flat angles P-C4'-P energy: -46.130 tors. eta vs tors. theta energy: -90.744 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: 3, replica: 9 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -914.369694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.369694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.369694 (E_RNA) where: Base-Base interactions energy: -608.471 where: short stacking energy: -247.775 Base-Backbone interact. energy: -1.568 local terms energy: -304.331006 where: bonds (distance) C4'-P energy: -55.088 bonds (distance) P-C4' energy: -61.240 flat angles C4'-P-C4' energy: -61.230 flat angles P-C4'-P energy: -49.723 tors. eta vs tors. theta energy: -77.051 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: 4, replica: 1 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -842.904238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.904238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.904238 (E_RNA) where: Base-Base interactions energy: -565.940 where: short stacking energy: -283.820 Base-Backbone interact. energy: -1.126 local terms energy: -275.837614 where: bonds (distance) C4'-P energy: -46.148 bonds (distance) P-C4' energy: -55.927 flat angles C4'-P-C4' energy: -56.847 flat angles P-C4'-P energy: -38.733 tors. eta vs tors. theta energy: -78.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -764.237158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.237158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.237158 (E_RNA) where: Base-Base interactions energy: -502.552 where: short stacking energy: -232.722 Base-Backbone interact. energy: -1.590 local terms energy: -260.095894 where: bonds (distance) C4'-P energy: -56.095 bonds (distance) P-C4' energy: -57.308 flat angles C4'-P-C4' energy: -61.524 flat angles P-C4'-P energy: -38.036 tors. eta vs tors. theta energy: -47.134 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: 6, replica: 8 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -768.353111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.353111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.353111 (E_RNA) where: Base-Base interactions energy: -502.299 where: short stacking energy: -228.149 Base-Backbone interact. energy: -0.928 local terms energy: -265.126935 where: bonds (distance) C4'-P energy: -48.237 bonds (distance) P-C4' energy: -56.952 flat angles C4'-P-C4' energy: -64.101 flat angles P-C4'-P energy: -44.216 tors. eta vs tors. theta energy: -51.620 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: 7, replica: 4 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -655.845130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.845130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.845130 (E_RNA) where: Base-Base interactions energy: -408.303 where: short stacking energy: -191.352 Base-Backbone interact. energy: -1.394 local terms energy: -246.148188 where: bonds (distance) C4'-P energy: -47.084 bonds (distance) P-C4' energy: -52.296 flat angles C4'-P-C4' energy: -69.129 flat angles P-C4'-P energy: -27.889 tors. eta vs tors. theta energy: -49.751 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: 8, replica: 5 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -455.521439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.521439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.521439 (E_RNA) where: Base-Base interactions energy: -259.081 where: short stacking energy: -128.685 Base-Backbone interact. energy: 0.312 local terms energy: -196.753158 where: bonds (distance) C4'-P energy: -42.428 bonds (distance) P-C4' energy: -57.454 flat angles C4'-P-C4' energy: -49.650 flat angles P-C4'-P energy: -30.429 tors. eta vs tors. theta energy: -16.792 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: 7 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -320.788773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.788773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.788773 (E_RNA) where: Base-Base interactions energy: -142.753 where: short stacking energy: -91.193 Base-Backbone interact. energy: 1.532 local terms energy: -179.568015 where: bonds (distance) C4'-P energy: -50.140 bonds (distance) P-C4' energy: -59.497 flat angles C4'-P-C4' energy: -43.564 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -1.368 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: 10, replica: 2 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -268.743302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.743302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.743302 (E_RNA) where: Base-Base interactions energy: -74.516 where: short stacking energy: -70.452 Base-Backbone interact. energy: -0.352 local terms energy: -193.875069 where: bonds (distance) C4'-P energy: -43.090 bonds (distance) P-C4' energy: -65.124 flat angles C4'-P-C4' energy: -49.646 flat angles P-C4'-P energy: -35.375 tors. eta vs tors. theta energy: -0.640 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: 1, replica: 6 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -983.795581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.795581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.795581 (E_RNA) where: Base-Base interactions energy: -663.143 where: short stacking energy: -288.192 Base-Backbone interact. energy: -0.312 local terms energy: -320.340262 where: bonds (distance) C4'-P energy: -54.798 bonds (distance) P-C4' energy: -67.340 flat angles C4'-P-C4' energy: -55.158 flat angles P-C4'-P energy: -47.336 tors. eta vs tors. theta energy: -95.708 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: 2, replica: 10 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -912.208795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.208795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.208795 (E_RNA) where: Base-Base interactions energy: -612.124 where: short stacking energy: -270.199 Base-Backbone interact. energy: -0.859 local terms energy: -299.225855 where: bonds (distance) C4'-P energy: -62.968 bonds (distance) P-C4' energy: -66.287 flat angles C4'-P-C4' energy: -58.355 flat angles P-C4'-P energy: -42.753 tors. eta vs tors. theta energy: -68.863 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: 3, replica: 9 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -941.201926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.201926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.201926 (E_RNA) where: Base-Base interactions energy: -650.102 where: short stacking energy: -292.177 Base-Backbone interact. energy: -0.732 local terms energy: -290.368432 where: bonds (distance) C4'-P energy: -55.433 bonds (distance) P-C4' energy: -59.967 flat angles C4'-P-C4' energy: -59.101 flat angles P-C4'-P energy: -42.909 tors. eta vs tors. theta energy: -72.958 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: 4, replica: 1 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -852.717870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.717870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.717870 (E_RNA) where: Base-Base interactions energy: -560.978 where: short stacking energy: -259.999 Base-Backbone interact. energy: -1.716 local terms energy: -290.024120 where: bonds (distance) C4'-P energy: -63.302 bonds (distance) P-C4' energy: -54.603 flat angles C4'-P-C4' energy: -59.530 flat angles P-C4'-P energy: -39.822 tors. eta vs tors. theta energy: -72.767 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: 5, replica: 8 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -766.180870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.180870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.180870 (E_RNA) where: Base-Base interactions energy: -509.527 where: short stacking energy: -228.939 Base-Backbone interact. energy: 0.814 local terms energy: -257.467642 where: bonds (distance) C4'-P energy: -53.814 bonds (distance) P-C4' energy: -52.530 flat angles C4'-P-C4' energy: -55.785 flat angles P-C4'-P energy: -39.405 tors. eta vs tors. theta energy: -55.935 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: 6, replica: 3 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -737.328777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.328777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.328777 (E_RNA) where: Base-Base interactions energy: -486.680 where: short stacking energy: -222.703 Base-Backbone interact. energy: 0.199 local terms energy: -250.847479 where: bonds (distance) C4'-P energy: -37.649 bonds (distance) P-C4' energy: -62.579 flat angles C4'-P-C4' energy: -57.733 flat angles P-C4'-P energy: -41.350 tors. eta vs tors. theta energy: -51.536 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: 7, replica: 4 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -620.984633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.984633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.984633 (E_RNA) where: Base-Base interactions energy: -394.704 where: short stacking energy: -185.509 Base-Backbone interact. energy: -1.542 local terms energy: -224.739213 where: bonds (distance) C4'-P energy: -55.328 bonds (distance) P-C4' energy: -45.214 flat angles C4'-P-C4' energy: -50.620 flat angles P-C4'-P energy: -35.733 tors. eta vs tors. theta energy: -37.844 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: 8, replica: 5 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -479.133244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.133244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.133244 (E_RNA) where: Base-Base interactions energy: -289.531 where: short stacking energy: -137.515 Base-Backbone interact. energy: 1.019 local terms energy: -190.621699 where: bonds (distance) C4'-P energy: -36.192 bonds (distance) P-C4' energy: -55.815 flat angles C4'-P-C4' energy: -44.946 flat angles P-C4'-P energy: -39.261 tors. eta vs tors. theta energy: -14.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -393.009710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.009710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.009710 (E_RNA) where: Base-Base interactions energy: -223.577 where: short stacking energy: -121.480 Base-Backbone interact. energy: 0.880 local terms energy: -170.312171 where: bonds (distance) C4'-P energy: -37.851 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -54.307 flat angles P-C4'-P energy: -27.835 tors. eta vs tors. theta energy: 4.255 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: 10, replica: 2 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -268.233886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.233886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.233886 (E_RNA) where: Base-Base interactions energy: -103.825 where: short stacking energy: -45.620 Base-Backbone interact. energy: -2.321 local terms energy: -162.088278 where: bonds (distance) C4'-P energy: -49.456 bonds (distance) P-C4' energy: -54.025 flat angles C4'-P-C4' energy: -43.805 flat angles P-C4'-P energy: -41.355 tors. eta vs tors. theta energy: 26.554 Dist. restrs. and SS energy: 0.000 (S_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: 201 Temperature: 0.900000 Total energy: -975.153599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.153599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.153599 (E_RNA) where: Base-Base interactions energy: -648.910 where: short stacking energy: -301.698 Base-Backbone interact. energy: -0.636 local terms energy: -325.607322 where: bonds (distance) C4'-P energy: -57.881 bonds (distance) P-C4' energy: -63.737 flat angles C4'-P-C4' energy: -66.243 flat angles P-C4'-P energy: -48.745 tors. eta vs tors. theta energy: -89.001 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: 2, replica: 9 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -951.655840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.655840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.655840 (E_RNA) where: Base-Base interactions energy: -647.836 where: short stacking energy: -262.355 Base-Backbone interact. energy: -2.753 local terms energy: -301.066650 where: bonds (distance) C4'-P energy: -51.603 bonds (distance) P-C4' energy: -67.172 flat angles C4'-P-C4' energy: -57.319 flat angles P-C4'-P energy: -48.960 tors. eta vs tors. theta energy: -76.012 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: 3, replica: 10 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -895.667813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.667813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.667813 (E_RNA) where: Base-Base interactions energy: -603.322 where: short stacking energy: -233.372 Base-Backbone interact. energy: -2.092 local terms energy: -290.253016 where: bonds (distance) C4'-P energy: -51.101 bonds (distance) P-C4' energy: -67.757 flat angles C4'-P-C4' energy: -67.639 flat angles P-C4'-P energy: -35.499 tors. eta vs tors. theta energy: -68.258 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: 1 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -871.933891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.933891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.933891 (E_RNA) where: Base-Base interactions energy: -578.969 where: short stacking energy: -254.895 Base-Backbone interact. energy: -1.502 local terms energy: -291.462439 where: bonds (distance) C4'-P energy: -61.686 bonds (distance) P-C4' energy: -54.095 flat angles C4'-P-C4' energy: -64.498 flat angles P-C4'-P energy: -43.790 tors. eta vs tors. theta energy: -67.394 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: 5, replica: 8 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -735.001584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.001584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.001584 (E_RNA) where: Base-Base interactions energy: -474.327 where: short stacking energy: -229.901 Base-Backbone interact. energy: -1.344 local terms energy: -259.330877 where: bonds (distance) C4'-P energy: -44.915 bonds (distance) P-C4' energy: -70.255 flat angles C4'-P-C4' energy: -55.716 flat angles P-C4'-P energy: -35.927 tors. eta vs tors. theta energy: -52.518 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: 3 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -725.567343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.567343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.567343 (E_RNA) where: Base-Base interactions energy: -459.863 where: short stacking energy: -216.592 Base-Backbone interact. energy: -0.966 local terms energy: -264.738439 where: bonds (distance) C4'-P energy: -55.616 bonds (distance) P-C4' energy: -53.104 flat angles C4'-P-C4' energy: -63.042 flat angles P-C4'-P energy: -39.011 tors. eta vs tors. theta energy: -53.965 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: 7, replica: 4 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -574.599067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.599067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.599067 (E_RNA) where: Base-Base interactions energy: -363.028 where: short stacking energy: -161.442 Base-Backbone interact. energy: -2.069 local terms energy: -209.501366 where: bonds (distance) C4'-P energy: -60.438 bonds (distance) P-C4' energy: -39.581 flat angles C4'-P-C4' energy: -56.061 flat angles P-C4'-P energy: -25.820 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: 8, replica: 5 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -452.869097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.869097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.869097 (E_RNA) where: Base-Base interactions energy: -234.958 where: short stacking energy: -119.294 Base-Backbone interact. energy: -0.397 local terms energy: -217.513725 where: bonds (distance) C4'-P energy: -57.387 bonds (distance) P-C4' energy: -50.598 flat angles C4'-P-C4' energy: -49.364 flat angles P-C4'-P energy: -38.931 tors. eta vs tors. theta energy: -21.234 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: 9, replica: 7 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -391.303212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.303212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.303212 (E_RNA) where: Base-Base interactions energy: -199.760 where: short stacking energy: -116.568 Base-Backbone interact. energy: -1.261 local terms energy: -190.282667 where: bonds (distance) C4'-P energy: -49.935 bonds (distance) P-C4' energy: -56.743 flat angles C4'-P-C4' energy: -51.201 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -7.539 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: 2 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -252.990157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.990157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.990157 (E_RNA) where: Base-Base interactions energy: -108.134 where: short stacking energy: -77.778 Base-Backbone interact. energy: 0.307 local terms energy: -145.162915 where: bonds (distance) C4'-P energy: -46.343 bonds (distance) P-C4' energy: -52.950 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -32.007 tors. eta vs tors. theta energy: 14.653 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: 1, replica: 9 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -969.075489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.075489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.075489 (E_RNA) where: Base-Base interactions energy: -653.785 where: short stacking energy: -267.547 Base-Backbone interact. energy: -1.099 local terms energy: -314.190762 where: bonds (distance) C4'-P energy: -55.745 bonds (distance) P-C4' energy: -65.239 flat angles C4'-P-C4' energy: -68.509 flat angles P-C4'-P energy: -49.958 tors. eta vs tors. theta energy: -74.740 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: 2, replica: 6 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -957.340158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.340158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.340158 (E_RNA) where: Base-Base interactions energy: -643.600 where: short stacking energy: -291.471 Base-Backbone interact. energy: 0.381 local terms energy: -314.121537 where: bonds (distance) C4'-P energy: -59.913 bonds (distance) P-C4' energy: -56.360 flat angles C4'-P-C4' energy: -68.303 flat angles P-C4'-P energy: -41.165 tors. eta vs tors. theta energy: -88.380 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: 3, replica: 10 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -912.687397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.687397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.687397 (E_RNA) where: Base-Base interactions energy: -635.557 where: short stacking energy: -250.134 Base-Backbone interact. energy: -0.272 local terms energy: -276.857738 where: bonds (distance) C4'-P energy: -57.648 bonds (distance) P-C4' energy: -52.346 flat angles C4'-P-C4' energy: -67.160 flat angles P-C4'-P energy: -33.366 tors. eta vs tors. theta energy: -66.337 Dist. restrs. and SS energy: 0.000 (S_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: 202 Temperature: 1.050000 Total energy: -862.747164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.747164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.747164 (E_RNA) where: Base-Base interactions energy: -585.727 where: short stacking energy: -275.040 Base-Backbone interact. energy: -0.481 local terms energy: -276.539101 where: bonds (distance) C4'-P energy: -57.659 bonds (distance) P-C4' energy: -43.881 flat angles C4'-P-C4' energy: -65.044 flat angles P-C4'-P energy: -36.408 tors. eta vs tors. theta energy: -73.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -745.493564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.493564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.493564 (E_RNA) where: Base-Base interactions energy: -475.247 where: short stacking energy: -217.708 Base-Backbone interact. energy: -2.980 local terms energy: -267.266730 where: bonds (distance) C4'-P energy: -53.360 bonds (distance) P-C4' energy: -54.982 flat angles C4'-P-C4' energy: -51.057 flat angles P-C4'-P energy: -45.580 tors. eta vs tors. theta energy: -62.287 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: 6, replica: 8 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -745.322443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.322443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.322443 (E_RNA) where: Base-Base interactions energy: -507.570 where: short stacking energy: -204.246 Base-Backbone interact. energy: -1.049 local terms energy: -236.703642 where: bonds (distance) C4'-P energy: -49.777 bonds (distance) P-C4' energy: -51.911 flat angles C4'-P-C4' energy: -50.253 flat angles P-C4'-P energy: -38.180 tors. eta vs tors. theta energy: -46.582 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: 7, replica: 4 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -618.679812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.679812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.679812 (E_RNA) where: Base-Base interactions energy: -395.954 where: short stacking energy: -170.651 Base-Backbone interact. energy: -0.249 local terms energy: -222.477337 where: bonds (distance) C4'-P energy: -44.102 bonds (distance) P-C4' energy: -66.204 flat angles C4'-P-C4' energy: -50.463 flat angles P-C4'-P energy: -30.936 tors. eta vs tors. theta energy: -30.772 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: 8, replica: 5 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -453.493460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.493460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.493460 (E_RNA) where: Base-Base interactions energy: -259.384 where: short stacking energy: -142.315 Base-Backbone interact. energy: -2.624 local terms energy: -191.485996 where: bonds (distance) C4'-P energy: -51.120 bonds (distance) P-C4' energy: -47.109 flat angles C4'-P-C4' energy: -55.069 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -12.194 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: 9, replica: 7 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -471.396977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.396977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.396977 (E_RNA) where: Base-Base interactions energy: -275.918 where: short stacking energy: -137.324 Base-Backbone interact. energy: -0.152 local terms energy: -195.327290 where: bonds (distance) C4'-P energy: -45.943 bonds (distance) P-C4' energy: -51.226 flat angles C4'-P-C4' energy: -57.495 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -20.201 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: 10, replica: 2 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -240.734612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.734612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.734612 (E_RNA) where: Base-Base interactions energy: -87.560 where: short stacking energy: -83.996 Base-Backbone interact. energy: 2.433 local terms energy: -155.608158 where: bonds (distance) C4'-P energy: -53.712 bonds (distance) P-C4' energy: -58.077 flat angles C4'-P-C4' energy: -44.511 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: 18.574 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: 1, replica: 9 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -978.557439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.557439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.557439 (E_RNA) where: Base-Base interactions energy: -669.590 where: short stacking energy: -283.905 Base-Backbone interact. energy: -4.053 local terms energy: -304.913996 where: bonds (distance) C4'-P energy: -60.683 bonds (distance) P-C4' energy: -59.905 flat angles C4'-P-C4' energy: -64.377 flat angles P-C4'-P energy: -45.553 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: 2, replica: 6 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -968.733948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.733948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.733948 (E_RNA) where: Base-Base interactions energy: -661.914 where: short stacking energy: -295.500 Base-Backbone interact. energy: -0.753 local terms energy: -306.066710 where: bonds (distance) C4'-P energy: -46.475 bonds (distance) P-C4' energy: -62.564 flat angles C4'-P-C4' energy: -64.497 flat angles P-C4'-P energy: -43.454 tors. eta vs tors. theta energy: -89.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -877.631624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.631624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.631624 (E_RNA) where: Base-Base interactions energy: -586.488 where: short stacking energy: -264.534 Base-Backbone interact. energy: 0.126 local terms energy: -291.268659 where: bonds (distance) C4'-P energy: -67.370 bonds (distance) P-C4' energy: -49.112 flat angles C4'-P-C4' energy: -54.843 flat angles P-C4'-P energy: -47.012 tors. eta vs tors. theta energy: -72.933 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: 1 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -838.321649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.321649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.321649 (E_RNA) where: Base-Base interactions energy: -545.114 where: short stacking energy: -264.783 Base-Backbone interact. energy: 1.773 local terms energy: -294.981196 where: bonds (distance) C4'-P energy: -65.346 bonds (distance) P-C4' energy: -57.931 flat angles C4'-P-C4' energy: -63.367 flat angles P-C4'-P energy: -37.490 tors. eta vs tors. theta energy: -70.848 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: 3 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -747.669854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.669854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.669854 (E_RNA) where: Base-Base interactions energy: -470.377 where: short stacking energy: -221.081 Base-Backbone interact. energy: -0.484 local terms energy: -276.808520 where: bonds (distance) C4'-P energy: -50.282 bonds (distance) P-C4' energy: -55.190 flat angles C4'-P-C4' energy: -63.344 flat angles P-C4'-P energy: -49.945 tors. eta vs tors. theta energy: -58.048 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: 6, replica: 8 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -744.466238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.466238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.466238 (E_RNA) where: Base-Base interactions energy: -489.958 where: short stacking energy: -223.537 Base-Backbone interact. energy: -1.535 local terms energy: -252.973117 where: bonds (distance) C4'-P energy: -56.339 bonds (distance) P-C4' energy: -62.411 flat angles C4'-P-C4' energy: -47.138 flat angles P-C4'-P energy: -30.758 tors. eta vs tors. theta energy: -56.328 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: 4 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -646.580267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.580267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.580267 (E_RNA) where: Base-Base interactions energy: -415.138 where: short stacking energy: -200.366 Base-Backbone interact. energy: 0.509 local terms energy: -231.951347 where: bonds (distance) C4'-P energy: -53.387 bonds (distance) P-C4' energy: -51.336 flat angles C4'-P-C4' energy: -57.545 flat angles P-C4'-P energy: -31.568 tors. eta vs tors. theta energy: -38.115 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: 7 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -503.431282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.431282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.431282 (E_RNA) where: Base-Base interactions energy: -276.987 where: short stacking energy: -155.301 Base-Backbone interact. energy: -1.792 local terms energy: -224.652278 where: bonds (distance) C4'-P energy: -50.186 bonds (distance) P-C4' energy: -51.286 flat angles C4'-P-C4' energy: -45.465 flat angles P-C4'-P energy: -41.179 tors. eta vs tors. theta energy: -36.536 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: 5 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -446.972083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.972083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.972083 (E_RNA) where: Base-Base interactions energy: -242.237 where: short stacking energy: -125.826 Base-Backbone interact. energy: 1.880 local terms energy: -206.614995 where: bonds (distance) C4'-P energy: -58.477 bonds (distance) P-C4' energy: -43.941 flat angles C4'-P-C4' energy: -45.085 flat angles P-C4'-P energy: -39.846 tors. eta vs tors. theta energy: -19.266 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: 10, replica: 2 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -251.235686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.235686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.235686 (E_RNA) where: Base-Base interactions energy: -86.398 where: short stacking energy: -58.520 Base-Backbone interact. energy: -0.522 local terms energy: -164.315599 where: bonds (distance) C4'-P energy: -57.819 bonds (distance) P-C4' energy: -45.445 flat angles C4'-P-C4' energy: -46.708 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: 12.301 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: 1, replica: 6 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -984.813242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.813242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.813242 (E_RNA) where: Base-Base interactions energy: -677.532 where: short stacking energy: -298.704 Base-Backbone interact. energy: -1.314 local terms energy: -305.966722 where: bonds (distance) C4'-P energy: -51.926 bonds (distance) P-C4' energy: -55.085 flat angles C4'-P-C4' energy: -64.423 flat angles P-C4'-P energy: -46.668 tors. eta vs tors. theta energy: -87.864 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: 2, replica: 9 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -972.147595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.147595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.147595 (E_RNA) where: Base-Base interactions energy: -666.154 where: short stacking energy: -282.913 Base-Backbone interact. energy: -2.815 local terms energy: -303.178680 where: bonds (distance) C4'-P energy: -54.169 bonds (distance) P-C4' energy: -61.858 flat angles C4'-P-C4' energy: -60.407 flat angles P-C4'-P energy: -43.430 tors. eta vs tors. theta energy: -83.316 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: 3, replica: 10 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -859.409223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.409223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.409223 (E_RNA) where: Base-Base interactions energy: -579.462 where: short stacking energy: -242.182 Base-Backbone interact. energy: 1.300 local terms energy: -281.247149 where: bonds (distance) C4'-P energy: -59.779 bonds (distance) P-C4' energy: -64.589 flat angles C4'-P-C4' energy: -64.391 flat angles P-C4'-P energy: -39.506 tors. eta vs tors. theta energy: -52.982 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: 4, replica: 1 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -848.318115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.318115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.318115 (E_RNA) where: Base-Base interactions energy: -564.084 where: short stacking energy: -263.226 Base-Backbone interact. energy: -0.403 local terms energy: -283.831636 where: bonds (distance) C4'-P energy: -61.842 bonds (distance) P-C4' energy: -57.311 flat angles C4'-P-C4' energy: -54.127 flat angles P-C4'-P energy: -34.512 tors. eta vs tors. theta energy: -76.040 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: 8 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -794.825244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.825244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.825244 (E_RNA) where: Base-Base interactions energy: -525.436 where: short stacking energy: -219.715 Base-Backbone interact. energy: 2.569 local terms energy: -271.958692 where: bonds (distance) C4'-P energy: -52.811 bonds (distance) P-C4' energy: -59.047 flat angles C4'-P-C4' energy: -59.453 flat angles P-C4'-P energy: -42.995 tors. eta vs tors. theta energy: -57.653 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: 6, replica: 3 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -700.573330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.573330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.573330 (E_RNA) where: Base-Base interactions energy: -439.345 where: short stacking energy: -205.995 Base-Backbone interact. energy: 0.959 local terms energy: -262.186623 where: bonds (distance) C4'-P energy: -62.553 bonds (distance) P-C4' energy: -53.907 flat angles C4'-P-C4' energy: -63.142 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -59.181 Dist. restrs. and SS energy: 0.000 (S_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: 204 Temperature: 1.200000 Total energy: -631.970230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.970230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.970230 (E_RNA) where: Base-Base interactions energy: -399.215 where: short stacking energy: -181.741 Base-Backbone interact. energy: -0.697 local terms energy: -232.058635 where: bonds (distance) C4'-P energy: -51.129 bonds (distance) P-C4' energy: -47.503 flat angles C4'-P-C4' energy: -51.813 flat angles P-C4'-P energy: -43.434 tors. eta vs tors. theta energy: -38.180 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: 8, replica: 7 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -507.128492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.128492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.128492 (E_RNA) where: Base-Base interactions energy: -294.699 where: short stacking energy: -152.440 Base-Backbone interact. energy: -0.279 local terms energy: -212.150562 where: bonds (distance) C4'-P energy: -51.451 bonds (distance) P-C4' energy: -54.687 flat angles C4'-P-C4' energy: -48.413 flat angles P-C4'-P energy: -34.364 tors. eta vs tors. theta energy: -23.236 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: 5 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -432.422306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.422306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.422306 (E_RNA) where: Base-Base interactions energy: -235.489 where: short stacking energy: -138.427 Base-Backbone interact. energy: 1.491 local terms energy: -198.423991 where: bonds (distance) C4'-P energy: -38.502 bonds (distance) P-C4' energy: -50.552 flat angles C4'-P-C4' energy: -58.740 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -23.723 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: 10, replica: 2 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -273.854988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.854988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.854988 (E_RNA) where: Base-Base interactions energy: -96.127 where: short stacking energy: -82.719 Base-Backbone interact. energy: 0.516 local terms energy: -178.243302 where: bonds (distance) C4'-P energy: -46.196 bonds (distance) P-C4' energy: -63.683 flat angles C4'-P-C4' energy: -43.286 flat angles P-C4'-P energy: -36.602 tors. eta vs tors. theta energy: 11.523 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: 6 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -994.253733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.253733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.253733 (E_RNA) where: Base-Base interactions energy: -650.302 where: short stacking energy: -300.098 Base-Backbone interact. energy: -0.977 local terms energy: -342.974306 where: bonds (distance) C4'-P energy: -62.453 bonds (distance) P-C4' energy: -66.842 flat angles C4'-P-C4' energy: -72.170 flat angles P-C4'-P energy: -47.642 tors. eta vs tors. theta energy: -93.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -983.868034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.868034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.868034 (E_RNA) where: Base-Base interactions energy: -654.884 where: short stacking energy: -277.127 Base-Backbone interact. energy: -3.454 local terms energy: -325.529675 where: bonds (distance) C4'-P energy: -69.239 bonds (distance) P-C4' energy: -64.356 flat angles C4'-P-C4' energy: -67.563 flat angles P-C4'-P energy: -41.431 tors. eta vs tors. theta energy: -82.940 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: 3, replica: 10 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -883.011105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.011105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.011105 (E_RNA) where: Base-Base interactions energy: -611.807 where: short stacking energy: -258.911 Base-Backbone interact. energy: 2.539 local terms energy: -273.742589 where: bonds (distance) C4'-P energy: -60.047 bonds (distance) P-C4' energy: -47.228 flat angles C4'-P-C4' energy: -59.933 flat angles P-C4'-P energy: -40.530 tors. eta vs tors. theta energy: -66.005 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: 4, replica: 1 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -871.582294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.582294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.582294 (E_RNA) where: Base-Base interactions energy: -576.930 where: short stacking energy: -258.167 Base-Backbone interact. energy: -1.298 local terms energy: -293.353522 where: bonds (distance) C4'-P energy: -56.631 bonds (distance) P-C4' energy: -48.657 flat angles C4'-P-C4' energy: -68.401 flat angles P-C4'-P energy: -46.726 tors. eta vs tors. theta energy: -72.939 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: 8 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -792.379699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.379699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.379699 (E_RNA) where: Base-Base interactions energy: -522.742 where: short stacking energy: -232.700 Base-Backbone interact. energy: -0.946 local terms energy: -268.691830 where: bonds (distance) C4'-P energy: -60.108 bonds (distance) P-C4' energy: -47.076 flat angles C4'-P-C4' energy: -58.080 flat angles P-C4'-P energy: -38.913 tors. eta vs tors. theta energy: -64.515 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: 6, replica: 3 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -717.162560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.162560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.162560 (E_RNA) where: Base-Base interactions energy: -465.182 where: short stacking energy: -211.168 Base-Backbone interact. energy: 4.069 local terms energy: -256.049621 where: bonds (distance) C4'-P energy: -53.975 bonds (distance) P-C4' energy: -47.914 flat angles C4'-P-C4' energy: -59.221 flat angles P-C4'-P energy: -45.047 tors. eta vs tors. theta energy: -49.892 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: 4 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -610.085973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.085973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.085973 (E_RNA) where: Base-Base interactions energy: -384.108 where: short stacking energy: -180.989 Base-Backbone interact. energy: -0.664 local terms energy: -225.313846 where: bonds (distance) C4'-P energy: -52.383 bonds (distance) P-C4' energy: -56.550 flat angles C4'-P-C4' energy: -50.731 flat angles P-C4'-P energy: -27.221 tors. eta vs tors. theta energy: -38.428 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: 8, replica: 7 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -495.375909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.375909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.375909 (E_RNA) where: Base-Base interactions energy: -279.134 where: short stacking energy: -143.300 Base-Backbone interact. energy: 0.150 local terms energy: -216.391681 where: bonds (distance) C4'-P energy: -52.850 bonds (distance) P-C4' energy: -54.708 flat angles C4'-P-C4' energy: -44.388 flat angles P-C4'-P energy: -35.956 tors. eta vs tors. theta energy: -28.491 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: 9, replica: 5 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -485.438085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.438085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.438085 (E_RNA) where: Base-Base interactions energy: -288.940 where: short stacking energy: -148.087 Base-Backbone interact. energy: 5.023 local terms energy: -201.520819 where: bonds (distance) C4'-P energy: -58.009 bonds (distance) P-C4' energy: -51.792 flat angles C4'-P-C4' energy: -52.931 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -20.705 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: 10, replica: 2 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -266.890088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.890088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.890088 (E_RNA) where: Base-Base interactions energy: -93.142 where: short stacking energy: -84.318 Base-Backbone interact. energy: -0.668 local terms energy: -173.080826 where: bonds (distance) C4'-P energy: -48.148 bonds (distance) P-C4' energy: -60.639 flat angles C4'-P-C4' energy: -55.424 flat angles P-C4'-P energy: -11.799 tors. eta vs tors. theta energy: 2.929 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: 1, replica: 6 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1007.228443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.228443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.228443 (E_RNA) where: Base-Base interactions energy: -670.168 where: short stacking energy: -310.474 Base-Backbone interact. energy: -1.443 local terms energy: -335.617565 where: bonds (distance) C4'-P energy: -69.903 bonds (distance) P-C4' energy: -70.204 flat angles C4'-P-C4' energy: -61.240 flat angles P-C4'-P energy: -43.198 tors. eta vs tors. theta energy: -91.073 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: 9 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -993.103173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.103173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.103173 (E_RNA) where: Base-Base interactions energy: -676.068 where: short stacking energy: -285.846 Base-Backbone interact. energy: -3.914 local terms energy: -313.121854 where: bonds (distance) C4'-P energy: -61.744 bonds (distance) P-C4' energy: -64.944 flat angles C4'-P-C4' energy: -65.074 flat angles P-C4'-P energy: -41.910 tors. eta vs tors. theta energy: -79.451 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: 3, replica: 10 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -899.890275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.890275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.890275 (E_RNA) where: Base-Base interactions energy: -633.306 where: short stacking energy: -269.882 Base-Backbone interact. energy: -0.765 local terms energy: -265.819276 where: bonds (distance) C4'-P energy: -50.414 bonds (distance) P-C4' energy: -44.816 flat angles C4'-P-C4' energy: -65.685 flat angles P-C4'-P energy: -35.412 tors. eta vs tors. theta energy: -69.493 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: 4, replica: 1 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -876.780995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.780995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.780995 (E_RNA) where: Base-Base interactions energy: -593.018 where: short stacking energy: -256.656 Base-Backbone interact. energy: -0.537 local terms energy: -283.226135 where: bonds (distance) C4'-P energy: -49.301 bonds (distance) P-C4' energy: -57.225 flat angles C4'-P-C4' energy: -62.986 flat angles P-C4'-P energy: -37.562 tors. eta vs tors. theta energy: -76.152 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: 206 Temperature: 1.100000 Total energy: -706.493417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.493417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.493417 (E_RNA) where: Base-Base interactions energy: -449.475 where: short stacking energy: -217.083 Base-Backbone interact. energy: 2.238 local terms energy: -259.256363 where: bonds (distance) C4'-P energy: -50.616 bonds (distance) P-C4' energy: -56.311 flat angles C4'-P-C4' energy: -67.835 flat angles P-C4'-P energy: -36.052 tors. eta vs tors. theta energy: -48.442 Dist. restrs. and SS energy: 0.000 (S_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: 206 Temperature: 1.150000 Total energy: -775.606730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.606730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.606730 (E_RNA) where: Base-Base interactions energy: -514.547 where: short stacking energy: -228.214 Base-Backbone interact. energy: -2.786 local terms energy: -258.273978 where: bonds (distance) C4'-P energy: -45.428 bonds (distance) P-C4' energy: -57.473 flat angles C4'-P-C4' energy: -56.728 flat angles P-C4'-P energy: -38.164 tors. eta vs tors. theta energy: -60.481 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: 4 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -654.805505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.805505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.805505 (E_RNA) where: Base-Base interactions energy: -420.120 where: short stacking energy: -192.371 Base-Backbone interact. energy: -0.343 local terms energy: -234.342931 where: bonds (distance) C4'-P energy: -56.726 bonds (distance) P-C4' energy: -45.668 flat angles C4'-P-C4' energy: -51.493 flat angles P-C4'-P energy: -35.498 tors. eta vs tors. theta energy: -44.958 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: 8, replica: 7 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -525.495521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.495521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.495521 (E_RNA) where: Base-Base interactions energy: -287.236 where: short stacking energy: -140.269 Base-Backbone interact. energy: 0.098 local terms energy: -238.357461 where: bonds (distance) C4'-P energy: -57.143 bonds (distance) P-C4' energy: -56.303 flat angles C4'-P-C4' energy: -50.084 flat angles P-C4'-P energy: -40.980 tors. eta vs tors. theta energy: -33.848 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: 9, replica: 5 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -437.504323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.504323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.504323 (E_RNA) where: Base-Base interactions energy: -241.534 where: short stacking energy: -123.974 Base-Backbone interact. energy: -1.406 local terms energy: -194.564747 where: bonds (distance) C4'-P energy: -43.738 bonds (distance) P-C4' energy: -57.186 flat angles C4'-P-C4' energy: -43.445 flat angles P-C4'-P energy: -28.099 tors. eta vs tors. theta energy: -22.096 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: 10, replica: 2 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -252.362476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.362476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.362476 (E_RNA) where: Base-Base interactions energy: -88.032 where: short stacking energy: -71.543 Base-Backbone interact. energy: 0.819 local terms energy: -165.149509 where: bonds (distance) C4'-P energy: -47.239 bonds (distance) P-C4' energy: -58.021 flat angles C4'-P-C4' energy: -50.207 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: 14.745 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: 1, replica: 6 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -993.197545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.197545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.197545 (E_RNA) where: Base-Base interactions energy: -659.603 where: short stacking energy: -282.519 Base-Backbone interact. energy: -2.770 local terms energy: -330.823845 where: bonds (distance) C4'-P energy: -62.189 bonds (distance) P-C4' energy: -65.976 flat angles C4'-P-C4' energy: -66.438 flat angles P-C4'-P energy: -44.837 tors. eta vs tors. theta energy: -91.384 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: 2, replica: 9 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -981.617119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.617119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.617119 (E_RNA) where: Base-Base interactions energy: -677.623 where: short stacking energy: -291.332 Base-Backbone interact. energy: -2.366 local terms energy: -301.628730 where: bonds (distance) C4'-P energy: -49.319 bonds (distance) P-C4' energy: -59.353 flat angles C4'-P-C4' energy: -71.459 flat angles P-C4'-P energy: -40.628 tors. eta vs tors. theta energy: -80.870 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: 3, replica: 10 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -867.922465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.922465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.922465 (E_RNA) where: Base-Base interactions energy: -594.129 where: short stacking energy: -255.118 Base-Backbone interact. energy: 0.183 local terms energy: -273.975638 where: bonds (distance) C4'-P energy: -58.502 bonds (distance) P-C4' energy: -54.405 flat angles C4'-P-C4' energy: -60.565 flat angles P-C4'-P energy: -31.187 tors. eta vs tors. theta energy: -69.317 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: 4, replica: 1 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -883.517414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.517414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.517414 (E_RNA) where: Base-Base interactions energy: -594.673 where: short stacking energy: -268.447 Base-Backbone interact. energy: -1.762 local terms energy: -287.082209 where: bonds (distance) C4'-P energy: -49.259 bonds (distance) P-C4' energy: -53.734 flat angles C4'-P-C4' energy: -63.741 flat angles P-C4'-P energy: -45.549 tors. eta vs tors. theta energy: -74.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -716.893519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.893519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.893519 (E_RNA) where: Base-Base interactions energy: -458.706 where: short stacking energy: -221.376 Base-Backbone interact. energy: -1.932 local terms energy: -256.255137 where: bonds (distance) C4'-P energy: -50.104 bonds (distance) P-C4' energy: -44.569 flat angles C4'-P-C4' energy: -64.953 flat angles P-C4'-P energy: -51.393 tors. eta vs tors. theta energy: -45.237 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: 6, replica: 8 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -797.257247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.257247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.257247 (E_RNA) where: Base-Base interactions energy: -540.851 where: short stacking energy: -226.803 Base-Backbone interact. energy: 0.192 local terms energy: -256.597405 where: bonds (distance) C4'-P energy: -44.429 bonds (distance) P-C4' energy: -47.690 flat angles C4'-P-C4' energy: -67.658 flat angles P-C4'-P energy: -41.542 tors. eta vs tors. theta energy: -55.278 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: 4 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -664.810823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.810823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.810823 (E_RNA) where: Base-Base interactions energy: -422.040 where: short stacking energy: -179.295 Base-Backbone interact. energy: 1.897 local terms energy: -244.668083 where: bonds (distance) C4'-P energy: -46.342 bonds (distance) P-C4' energy: -65.722 flat angles C4'-P-C4' energy: -55.137 flat angles P-C4'-P energy: -39.816 tors. eta vs tors. theta energy: -37.651 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: 8, replica: 7 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -485.555220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.555220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.555220 (E_RNA) where: Base-Base interactions energy: -262.606 where: short stacking energy: -136.110 Base-Backbone interact. energy: -0.563 local terms energy: -222.386228 where: bonds (distance) C4'-P energy: -58.030 bonds (distance) P-C4' energy: -59.022 flat angles C4'-P-C4' energy: -52.093 flat angles P-C4'-P energy: -36.375 tors. eta vs tors. theta energy: -16.867 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: 5 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -442.300016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.300016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.300016 (E_RNA) where: Base-Base interactions energy: -262.596 where: short stacking energy: -116.078 Base-Backbone interact. energy: 2.396 local terms energy: -182.100211 where: bonds (distance) C4'-P energy: -56.304 bonds (distance) P-C4' energy: -58.393 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -8.874 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: 2 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -302.164441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.164441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.164441 (E_RNA) where: Base-Base interactions energy: -119.148 where: short stacking energy: -78.789 Base-Backbone interact. energy: -2.413 local terms energy: -180.603177 where: bonds (distance) C4'-P energy: -48.857 bonds (distance) P-C4' energy: -56.884 flat angles C4'-P-C4' energy: -54.570 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -1.233 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: 6 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1009.775888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.775888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.775888 (E_RNA) where: Base-Base interactions energy: -670.730 where: short stacking energy: -292.935 Base-Backbone interact. energy: 1.113 local terms energy: -340.158819 where: bonds (distance) C4'-P energy: -64.478 bonds (distance) P-C4' energy: -68.193 flat angles C4'-P-C4' energy: -68.826 flat angles P-C4'-P energy: -47.526 tors. eta vs tors. theta energy: -91.135 Dist. restrs. and SS energy: 0.000 (S_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: 208 Temperature: 0.950000 Total energy: -976.488056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.488056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.488056 (E_RNA) where: Base-Base interactions energy: -662.635 where: short stacking energy: -278.243 Base-Backbone interact. energy: -1.760 local terms energy: -312.092505 where: bonds (distance) C4'-P energy: -62.080 bonds (distance) P-C4' energy: -61.147 flat angles C4'-P-C4' energy: -65.943 flat angles P-C4'-P energy: -41.747 tors. eta vs tors. theta energy: -81.175 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: 3, replica: 1 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -893.000993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.000993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.000993 (E_RNA) where: Base-Base interactions energy: -596.990 where: short stacking energy: -262.592 Base-Backbone interact. energy: -0.219 local terms energy: -295.791159 where: bonds (distance) C4'-P energy: -56.018 bonds (distance) P-C4' energy: -61.300 flat angles C4'-P-C4' energy: -66.097 flat angles P-C4'-P energy: -34.297 tors. eta vs tors. theta energy: -78.080 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: 4, replica: 10 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -843.594996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.594996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.594996 (E_RNA) where: Base-Base interactions energy: -568.400 where: short stacking energy: -245.648 Base-Backbone interact. energy: 4.404 local terms energy: -279.599315 where: bonds (distance) C4'-P energy: -53.686 bonds (distance) P-C4' energy: -63.849 flat angles C4'-P-C4' energy: -62.404 flat angles P-C4'-P energy: -42.415 tors. eta vs tors. theta energy: -57.245 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: 8 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -795.184881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.184881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.184881 (E_RNA) where: Base-Base interactions energy: -541.480 where: short stacking energy: -233.782 Base-Backbone interact. energy: 0.311 local terms energy: -254.015906 where: bonds (distance) C4'-P energy: -42.198 bonds (distance) P-C4' energy: -51.679 flat angles C4'-P-C4' energy: -58.560 flat angles P-C4'-P energy: -42.287 tors. eta vs tors. theta energy: -59.292 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: 6, replica: 3 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -686.375998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.375998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.375998 (E_RNA) where: Base-Base interactions energy: -420.199 where: short stacking energy: -185.852 Base-Backbone interact. energy: -1.776 local terms energy: -264.401426 where: bonds (distance) C4'-P energy: -60.298 bonds (distance) P-C4' energy: -59.565 flat angles C4'-P-C4' energy: -60.238 flat angles P-C4'-P energy: -40.913 tors. eta vs tors. theta energy: -43.388 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: 7, replica: 4 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -667.929618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.929618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.929618 (E_RNA) where: Base-Base interactions energy: -422.068 where: short stacking energy: -192.353 Base-Backbone interact. energy: -3.036 local terms energy: -242.825261 where: bonds (distance) C4'-P energy: -58.765 bonds (distance) P-C4' energy: -57.617 flat angles C4'-P-C4' energy: -47.742 flat angles P-C4'-P energy: -33.755 tors. eta vs tors. theta energy: -44.947 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: 8, replica: 7 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -407.763159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.763159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.763159 (E_RNA) where: Base-Base interactions energy: -201.377 where: short stacking energy: -117.385 Base-Backbone interact. energy: -2.447 local terms energy: -203.939414 where: bonds (distance) C4'-P energy: -60.230 bonds (distance) P-C4' energy: -44.185 flat angles C4'-P-C4' energy: -57.092 flat angles P-C4'-P energy: -28.506 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: 9, replica: 5 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -468.813837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.813837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.813837 (E_RNA) where: Base-Base interactions energy: -257.183 where: short stacking energy: -137.176 Base-Backbone interact. energy: -1.183 local terms energy: -210.447977 where: bonds (distance) C4'-P energy: -51.334 bonds (distance) P-C4' energy: -56.339 flat angles C4'-P-C4' energy: -53.407 flat angles P-C4'-P energy: -29.057 tors. eta vs tors. theta energy: -20.311 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: 2 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -296.797062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.797062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.797062 (E_RNA) where: Base-Base interactions energy: -124.151 where: short stacking energy: -90.890 Base-Backbone interact. energy: -0.189 local terms energy: -172.456851 where: bonds (distance) C4'-P energy: -45.194 bonds (distance) P-C4' energy: -45.027 flat angles C4'-P-C4' energy: -47.188 flat angles P-C4'-P energy: -38.426 tors. eta vs tors. theta energy: 3.378 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: 1, replica: 6 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1014.439174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.439174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.439174 (E_RNA) where: Base-Base interactions energy: -680.739 where: short stacking energy: -298.240 Base-Backbone interact. energy: -0.105 local terms energy: -333.594994 where: bonds (distance) C4'-P energy: -64.158 bonds (distance) P-C4' energy: -55.568 flat angles C4'-P-C4' energy: -75.475 flat angles P-C4'-P energy: -41.524 tors. eta vs tors. theta energy: -96.871 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: 2, replica: 9 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -945.430161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.430161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.430161 (E_RNA) where: Base-Base interactions energy: -635.136 where: short stacking energy: -251.914 Base-Backbone interact. energy: -1.739 local terms energy: -308.554393 where: bonds (distance) C4'-P energy: -58.073 bonds (distance) P-C4' energy: -57.842 flat angles C4'-P-C4' energy: -70.679 flat angles P-C4'-P energy: -48.926 tors. eta vs tors. theta energy: -73.035 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: 1 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -897.061207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.061207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.061207 (E_RNA) where: Base-Base interactions energy: -599.750 where: short stacking energy: -279.561 Base-Backbone interact. energy: 0.019 local terms energy: -297.330715 where: bonds (distance) C4'-P energy: -55.459 bonds (distance) P-C4' energy: -57.423 flat angles C4'-P-C4' energy: -67.103 flat angles P-C4'-P energy: -45.488 tors. eta vs tors. theta energy: -71.857 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: 10 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -846.933010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.933010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.933010 (E_RNA) where: Base-Base interactions energy: -561.549 where: short stacking energy: -245.632 Base-Backbone interact. energy: 3.434 local terms energy: -288.817715 where: bonds (distance) C4'-P energy: -60.520 bonds (distance) P-C4' energy: -58.155 flat angles C4'-P-C4' energy: -64.703 flat angles P-C4'-P energy: -41.667 tors. eta vs tors. theta energy: -63.774 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: 5, replica: 8 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -814.153601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.153601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.153601 (E_RNA) where: Base-Base interactions energy: -551.026 where: short stacking energy: -243.076 Base-Backbone interact. energy: -1.679 local terms energy: -261.448840 where: bonds (distance) C4'-P energy: -47.894 bonds (distance) P-C4' energy: -55.964 flat angles C4'-P-C4' energy: -53.243 flat angles P-C4'-P energy: -38.584 tors. eta vs tors. theta energy: -65.764 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: 6, replica: 4 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -681.948713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.948713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.948713 (E_RNA) where: Base-Base interactions energy: -415.693 where: short stacking energy: -193.473 Base-Backbone interact. energy: -1.041 local terms energy: -265.214386 where: bonds (distance) C4'-P energy: -57.330 bonds (distance) P-C4' energy: -64.382 flat angles C4'-P-C4' energy: -57.349 flat angles P-C4'-P energy: -37.136 tors. eta vs tors. theta energy: -49.019 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: 3 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -653.027406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.027406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.027406 (E_RNA) where: Base-Base interactions energy: -437.858 where: short stacking energy: -195.505 Base-Backbone interact. energy: -1.492 local terms energy: -213.677275 where: bonds (distance) C4'-P energy: -56.080 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -60.345 flat angles P-C4'-P energy: -35.284 tors. eta vs tors. theta energy: -31.050 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: 8, replica: 5 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -509.283391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.283391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.283391 (E_RNA) where: Base-Base interactions energy: -297.811 where: short stacking energy: -161.543 Base-Backbone interact. energy: 0.019 local terms energy: -211.490790 where: bonds (distance) C4'-P energy: -37.816 bonds (distance) P-C4' energy: -60.081 flat angles C4'-P-C4' energy: -51.327 flat angles P-C4'-P energy: -34.451 tors. eta vs tors. theta energy: -27.815 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: 9, replica: 7 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -391.847828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.847828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.847828 (E_RNA) where: Base-Base interactions energy: -199.832 where: short stacking energy: -100.851 Base-Backbone interact. energy: 0.170 local terms energy: -192.186067 where: bonds (distance) C4'-P energy: -57.978 bonds (distance) P-C4' energy: -51.741 flat angles C4'-P-C4' energy: -41.352 flat angles P-C4'-P energy: -34.620 tors. eta vs tors. theta energy: -6.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -269.391807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.391807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.391807 (E_RNA) where: Base-Base interactions energy: -101.537 where: short stacking energy: -77.608 Base-Backbone interact. energy: -0.701 local terms energy: -167.153261 where: bonds (distance) C4'-P energy: -46.439 bonds (distance) P-C4' energy: -58.106 flat angles C4'-P-C4' energy: -47.774 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: 3.533 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: 1, replica: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -975.725198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.725198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.725198 (E_RNA) where: Base-Base interactions energy: -648.761 where: short stacking energy: -299.753 Base-Backbone interact. energy: -0.516 local terms energy: -326.448217 where: bonds (distance) C4'-P energy: -60.480 bonds (distance) P-C4' energy: -58.407 flat angles C4'-P-C4' energy: -68.161 flat angles P-C4'-P energy: -42.590 tors. eta vs tors. theta energy: -96.810 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: 2, replica: 9 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -970.871744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.871744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.871744 (E_RNA) where: Base-Base interactions energy: -673.019 where: short stacking energy: -283.846 Base-Backbone interact. energy: -2.407 local terms energy: -295.445548 where: bonds (distance) C4'-P energy: -53.443 bonds (distance) P-C4' energy: -52.751 flat angles C4'-P-C4' energy: -72.986 flat angles P-C4'-P energy: -39.355 tors. eta vs tors. theta energy: -76.911 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: 3, replica: 1 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -909.804538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.804538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.804538 (E_RNA) where: Base-Base interactions energy: -617.887 where: short stacking energy: -290.280 Base-Backbone interact. energy: -1.688 local terms energy: -290.229567 where: bonds (distance) C4'-P energy: -48.733 bonds (distance) P-C4' energy: -59.542 flat angles C4'-P-C4' energy: -67.942 flat angles P-C4'-P energy: -36.924 tors. eta vs tors. theta energy: -77.089 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: 4, replica: 10 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -852.482037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.482037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.482037 (E_RNA) where: Base-Base interactions energy: -590.099 where: short stacking energy: -233.734 Base-Backbone interact. energy: -0.740 local terms energy: -261.642978 where: bonds (distance) C4'-P energy: -46.846 bonds (distance) P-C4' energy: -58.672 flat angles C4'-P-C4' energy: -57.052 flat angles P-C4'-P energy: -37.892 tors. eta vs tors. theta energy: -61.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -807.185517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.185517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.185517 (E_RNA) where: Base-Base interactions energy: -546.673 where: short stacking energy: -219.730 Base-Backbone interact. energy: -1.762 local terms energy: -258.750367 where: bonds (distance) C4'-P energy: -59.343 bonds (distance) P-C4' energy: -53.655 flat angles C4'-P-C4' energy: -54.973 flat angles P-C4'-P energy: -40.891 tors. eta vs tors. theta energy: -49.888 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: 4 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -677.360367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.360367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.360367 (E_RNA) where: Base-Base interactions energy: -425.386 where: short stacking energy: -191.900 Base-Backbone interact. energy: 0.448 local terms energy: -252.422278 where: bonds (distance) C4'-P energy: -56.417 bonds (distance) P-C4' energy: -60.491 flat angles C4'-P-C4' energy: -57.129 flat angles P-C4'-P energy: -36.046 tors. eta vs tors. theta energy: -42.339 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: 7, replica: 3 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -647.897417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.897417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.897417 (E_RNA) where: Base-Base interactions energy: -418.210 where: short stacking energy: -198.823 Base-Backbone interact. energy: -0.509 local terms energy: -229.178666 where: bonds (distance) C4'-P energy: -47.739 bonds (distance) P-C4' energy: -46.349 flat angles C4'-P-C4' energy: -55.752 flat angles P-C4'-P energy: -28.869 tors. eta vs tors. theta energy: -50.470 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: 5 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -541.355335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.355335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.355335 (E_RNA) where: Base-Base interactions energy: -291.840 where: short stacking energy: -148.736 Base-Backbone interact. energy: -0.057 local terms energy: -249.458030 where: bonds (distance) C4'-P energy: -54.357 bonds (distance) P-C4' energy: -59.522 flat angles C4'-P-C4' energy: -59.379 flat angles P-C4'-P energy: -35.575 tors. eta vs tors. theta energy: -40.625 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: 9, replica: 2 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -328.258903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.258903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.258903 (E_RNA) where: Base-Base interactions energy: -127.695 where: short stacking energy: -93.065 Base-Backbone interact. energy: -1.189 local terms energy: -199.374523 where: bonds (distance) C4'-P energy: -58.483 bonds (distance) P-C4' energy: -56.327 flat angles C4'-P-C4' energy: -47.700 flat angles P-C4'-P energy: -31.827 tors. eta vs tors. theta energy: -5.037 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: 10, replica: 7 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -361.736386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.736386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.736386 (E_RNA) where: Base-Base interactions energy: -188.323 where: short stacking energy: -109.487 Base-Backbone interact. energy: 1.493 local terms energy: -174.905763 where: bonds (distance) C4'-P energy: -42.613 bonds (distance) P-C4' energy: -45.095 flat angles C4'-P-C4' energy: -53.838 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -6.266 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: 1, replica: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1023.389975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.389975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.389975 (E_RNA) where: Base-Base interactions energy: -694.067 where: short stacking energy: -315.172 Base-Backbone interact. energy: -0.126 local terms energy: -329.197143 where: bonds (distance) C4'-P energy: -54.161 bonds (distance) P-C4' energy: -64.586 flat angles C4'-P-C4' energy: -72.219 flat angles P-C4'-P energy: -43.109 tors. eta vs tors. theta energy: -95.122 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: 2, replica: 9 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -961.117669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.117669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.117669 (E_RNA) where: Base-Base interactions energy: -658.641 where: short stacking energy: -283.355 Base-Backbone interact. energy: 1.747 local terms energy: -304.223665 where: bonds (distance) C4'-P energy: -56.168 bonds (distance) P-C4' energy: -63.748 flat angles C4'-P-C4' energy: -65.735 flat angles P-C4'-P energy: -43.302 tors. eta vs tors. theta energy: -75.271 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: 3, replica: 1 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -920.102419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.102419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.102419 (E_RNA) where: Base-Base interactions energy: -613.672 where: short stacking energy: -290.647 Base-Backbone interact. energy: -0.465 local terms energy: -305.965583 where: bonds (distance) C4'-P energy: -56.390 bonds (distance) P-C4' energy: -58.041 flat angles C4'-P-C4' energy: -73.291 flat angles P-C4'-P energy: -44.379 tors. eta vs tors. theta energy: -73.864 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: 4, replica: 10 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -863.594754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.594754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.594754 (E_RNA) where: Base-Base interactions energy: -602.244 where: short stacking energy: -231.067 Base-Backbone interact. energy: -2.173 local terms energy: -259.178147 where: bonds (distance) C4'-P energy: -62.436 bonds (distance) P-C4' energy: -49.187 flat angles C4'-P-C4' energy: -58.781 flat angles P-C4'-P energy: -32.167 tors. eta vs tors. theta energy: -56.608 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: 8 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -792.934596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.934596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.934596 (E_RNA) where: Base-Base interactions energy: -542.655 where: short stacking energy: -214.691 Base-Backbone interact. energy: -0.443 local terms energy: -249.836960 where: bonds (distance) C4'-P energy: -56.079 bonds (distance) P-C4' energy: -53.824 flat angles C4'-P-C4' energy: -53.842 flat angles P-C4'-P energy: -39.664 tors. eta vs tors. theta energy: -46.427 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: 6, replica: 3 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -679.419262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.419262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.419262 (E_RNA) where: Base-Base interactions energy: -445.670 where: short stacking energy: -196.860 Base-Backbone interact. energy: -1.832 local terms energy: -231.917828 where: bonds (distance) C4'-P energy: -53.386 bonds (distance) P-C4' energy: -53.289 flat angles C4'-P-C4' energy: -39.896 flat angles P-C4'-P energy: -41.520 tors. eta vs tors. theta energy: -43.826 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: 7, replica: 4 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -638.446827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.446827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.446827 (E_RNA) where: Base-Base interactions energy: -400.137 where: short stacking energy: -187.785 Base-Backbone interact. energy: -0.541 local terms energy: -237.768896 where: bonds (distance) C4'-P energy: -58.284 bonds (distance) P-C4' energy: -47.354 flat angles C4'-P-C4' energy: -52.664 flat angles P-C4'-P energy: -31.115 tors. eta vs tors. theta energy: -48.351 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: 8, replica: 5 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -485.094792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.094792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.094792 (E_RNA) where: Base-Base interactions energy: -282.977 where: short stacking energy: -149.194 Base-Backbone interact. energy: -0.058 local terms energy: -202.059575 where: bonds (distance) C4'-P energy: -54.200 bonds (distance) P-C4' energy: -51.616 flat angles C4'-P-C4' energy: -44.137 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -26.496 Dist. restrs. and SS energy: 0.000 (S_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: 211 Temperature: 1.300000 Total energy: -323.698733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.698733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.698733 (E_RNA) where: Base-Base interactions energy: -156.803 where: short stacking energy: -106.681 Base-Backbone interact. energy: -2.153 local terms energy: -164.742198 where: bonds (distance) C4'-P energy: -38.406 bonds (distance) P-C4' energy: -59.996 flat angles C4'-P-C4' energy: -52.735 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: 10.875 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: 10, replica: 7 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -400.334233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.334233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.334233 (E_RNA) where: Base-Base interactions energy: -199.729 where: short stacking energy: -112.191 Base-Backbone interact. energy: -1.052 local terms energy: -199.553294 where: bonds (distance) C4'-P energy: -38.056 bonds (distance) P-C4' energy: -53.048 flat angles C4'-P-C4' energy: -59.363 flat angles P-C4'-P energy: -35.898 tors. eta vs tors. theta energy: -13.188 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: 1, replica: 6 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1001.987757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.987757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.987757 (E_RNA) where: Base-Base interactions energy: -676.692 where: short stacking energy: -278.463 Base-Backbone interact. energy: -1.226 local terms energy: -324.070141 where: bonds (distance) C4'-P energy: -65.794 bonds (distance) P-C4' energy: -64.180 flat angles C4'-P-C4' energy: -72.951 flat angles P-C4'-P energy: -44.848 tors. eta vs tors. theta energy: -76.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -969.237614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.237614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.237614 (E_RNA) where: Base-Base interactions energy: -667.145 where: short stacking energy: -270.221 Base-Backbone interact. energy: -1.221 local terms energy: -300.871845 where: bonds (distance) C4'-P energy: -56.701 bonds (distance) P-C4' energy: -59.997 flat angles C4'-P-C4' energy: -66.459 flat angles P-C4'-P energy: -44.770 tors. eta vs tors. theta energy: -72.945 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: 3, replica: 1 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -892.420300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.420300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.420300 (E_RNA) where: Base-Base interactions energy: -592.824 where: short stacking energy: -252.592 Base-Backbone interact. energy: -1.565 local terms energy: -298.031349 where: bonds (distance) C4'-P energy: -52.491 bonds (distance) P-C4' energy: -56.793 flat angles C4'-P-C4' energy: -65.011 flat angles P-C4'-P energy: -46.046 tors. eta vs tors. theta energy: -77.690 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: 4, replica: 10 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -841.786389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.786389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.786389 (E_RNA) where: Base-Base interactions energy: -570.631 where: short stacking energy: -215.195 Base-Backbone interact. energy: -2.404 local terms energy: -268.751318 where: bonds (distance) C4'-P energy: -57.938 bonds (distance) P-C4' energy: -59.967 flat angles C4'-P-C4' energy: -63.478 flat angles P-C4'-P energy: -36.320 tors. eta vs tors. theta energy: -51.049 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: 5, replica: 8 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -814.886999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.886999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.886999 (E_RNA) where: Base-Base interactions energy: -555.629 where: short stacking energy: -235.348 Base-Backbone interact. energy: -0.382 local terms energy: -258.875861 where: bonds (distance) C4'-P energy: -41.565 bonds (distance) P-C4' energy: -50.667 flat angles C4'-P-C4' energy: -64.560 flat angles P-C4'-P energy: -42.413 tors. eta vs tors. theta energy: -59.671 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: 6, replica: 3 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -669.871009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.871009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.871009 (E_RNA) where: Base-Base interactions energy: -422.573 where: short stacking energy: -200.636 Base-Backbone interact. energy: -0.285 local terms energy: -247.013122 where: bonds (distance) C4'-P energy: -55.764 bonds (distance) P-C4' energy: -55.505 flat angles C4'-P-C4' energy: -56.286 flat angles P-C4'-P energy: -35.509 tors. eta vs tors. theta energy: -43.949 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: 7, replica: 4 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -629.549235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.549235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.549235 (E_RNA) where: Base-Base interactions energy: -386.460 where: short stacking energy: -171.032 Base-Backbone interact. energy: -0.428 local terms energy: -242.661465 where: bonds (distance) C4'-P energy: -55.533 bonds (distance) P-C4' energy: -49.132 flat angles C4'-P-C4' energy: -61.263 flat angles P-C4'-P energy: -40.423 tors. eta vs tors. theta energy: -36.311 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: 8, replica: 5 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -464.442390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.442390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.442390 (E_RNA) where: Base-Base interactions energy: -240.436 where: short stacking energy: -126.818 Base-Backbone interact. energy: -1.427 local terms energy: -222.579966 where: bonds (distance) C4'-P energy: -66.094 bonds (distance) P-C4' energy: -60.427 flat angles C4'-P-C4' energy: -51.290 flat angles P-C4'-P energy: -35.523 tors. eta vs tors. theta energy: -9.245 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: 9, replica: 7 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -380.772322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.772322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.772322 (E_RNA) where: Base-Base interactions energy: -190.886 where: short stacking energy: -122.511 Base-Backbone interact. energy: -0.884 local terms energy: -189.002324 where: bonds (distance) C4'-P energy: -55.476 bonds (distance) P-C4' energy: -51.503 flat angles C4'-P-C4' energy: -55.921 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -2.205 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: 10, replica: 2 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -268.123269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.123269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.123269 (E_RNA) where: Base-Base interactions energy: -113.449 where: short stacking energy: -100.261 Base-Backbone interact. energy: -0.833 local terms energy: -153.841637 where: bonds (distance) C4'-P energy: -34.814 bonds (distance) P-C4' energy: -56.688 flat angles C4'-P-C4' energy: -38.461 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -3.082 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: 1, replica: 6 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1007.008856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.008856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.008856 (E_RNA) where: Base-Base interactions energy: -676.967 where: short stacking energy: -297.238 Base-Backbone interact. energy: -1.773 local terms energy: -328.268953 where: bonds (distance) C4'-P energy: -60.863 bonds (distance) P-C4' energy: -56.482 flat angles C4'-P-C4' energy: -70.131 flat angles P-C4'-P energy: -57.475 tors. eta vs tors. theta energy: -83.319 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: 9 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -971.245902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.245902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.245902 (E_RNA) where: Base-Base interactions energy: -656.335 where: short stacking energy: -274.572 Base-Backbone interact. energy: -2.856 local terms energy: -312.055419 where: bonds (distance) C4'-P energy: -66.589 bonds (distance) P-C4' energy: -70.039 flat angles C4'-P-C4' energy: -61.604 flat angles P-C4'-P energy: -44.167 tors. eta vs tors. theta energy: -69.656 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: 3, replica: 1 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -913.834376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.834376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.834376 (E_RNA) where: Base-Base interactions energy: -598.008 where: short stacking energy: -264.221 Base-Backbone interact. energy: -1.899 local terms energy: -313.927549 where: bonds (distance) C4'-P energy: -60.827 bonds (distance) P-C4' energy: -64.389 flat angles C4'-P-C4' energy: -66.402 flat angles P-C4'-P energy: -48.231 tors. eta vs tors. theta energy: -74.079 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: 4, replica: 10 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -832.821875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.821875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.821875 (E_RNA) where: Base-Base interactions energy: -573.539 where: short stacking energy: -223.337 Base-Backbone interact. energy: -0.671 local terms energy: -258.611703 where: bonds (distance) C4'-P energy: -45.093 bonds (distance) P-C4' energy: -63.899 flat angles C4'-P-C4' energy: -55.142 flat angles P-C4'-P energy: -40.100 tors. eta vs tors. theta energy: -54.378 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: 5, replica: 8 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -798.330205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.330205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.330205 (E_RNA) where: Base-Base interactions energy: -537.323 where: short stacking energy: -223.652 Base-Backbone interact. energy: -0.328 local terms energy: -260.678975 where: bonds (distance) C4'-P energy: -61.850 bonds (distance) P-C4' energy: -51.378 flat angles C4'-P-C4' energy: -57.610 flat angles P-C4'-P energy: -42.852 tors. eta vs tors. theta energy: -46.988 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: 6, replica: 3 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -660.884690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.884690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.884690 (E_RNA) where: Base-Base interactions energy: -419.598 where: short stacking energy: -196.887 Base-Backbone interact. energy: -1.952 local terms energy: -239.335203 where: bonds (distance) C4'-P energy: -53.957 bonds (distance) P-C4' energy: -50.518 flat angles C4'-P-C4' energy: -51.943 flat angles P-C4'-P energy: -49.030 tors. eta vs tors. theta energy: -33.887 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: 7, replica: 4 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -643.313032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.313032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.313032 (E_RNA) where: Base-Base interactions energy: -398.068 where: short stacking energy: -185.731 Base-Backbone interact. energy: -0.042 local terms energy: -245.202966 where: bonds (distance) C4'-P energy: -51.088 bonds (distance) P-C4' energy: -55.694 flat angles C4'-P-C4' energy: -46.224 flat angles P-C4'-P energy: -45.666 tors. eta vs tors. theta energy: -46.531 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: 8, replica: 7 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -402.775095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.775095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.775095 (E_RNA) where: Base-Base interactions energy: -196.200 where: short stacking energy: -124.239 Base-Backbone interact. energy: -1.972 local terms energy: -204.603198 where: bonds (distance) C4'-P energy: -54.539 bonds (distance) P-C4' energy: -44.303 flat angles C4'-P-C4' energy: -56.021 flat angles P-C4'-P energy: -30.345 tors. eta vs tors. theta energy: -19.395 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: 5 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -512.228511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.228511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.228511 (E_RNA) where: Base-Base interactions energy: -310.372 where: short stacking energy: -135.635 Base-Backbone interact. energy: -1.372 local terms energy: -200.483662 where: bonds (distance) C4'-P energy: -53.097 bonds (distance) P-C4' energy: -49.136 flat angles C4'-P-C4' energy: -46.809 flat angles P-C4'-P energy: -29.330 tors. eta vs tors. theta energy: -22.112 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: 10, replica: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -260.966506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.966506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.966506 (E_RNA) where: Base-Base interactions energy: -85.433 where: short stacking energy: -72.394 Base-Backbone interact. energy: 0.027 local terms energy: -175.560333 where: bonds (distance) C4'-P energy: -45.766 bonds (distance) P-C4' energy: -48.960 flat angles C4'-P-C4' energy: -46.701 flat angles P-C4'-P energy: -38.397 tors. eta vs tors. theta energy: 4.264 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: 1, replica: 6 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1016.584877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.584877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.584877 (E_RNA) where: Base-Base interactions energy: -676.137 where: short stacking energy: -315.048 Base-Backbone interact. energy: -0.798 local terms energy: -339.649474 where: bonds (distance) C4'-P energy: -58.290 bonds (distance) P-C4' energy: -64.844 flat angles C4'-P-C4' energy: -73.576 flat angles P-C4'-P energy: -40.260 tors. eta vs tors. theta energy: -102.680 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: 9 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -956.462931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.462931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.462931 (E_RNA) where: Base-Base interactions energy: -656.282 where: short stacking energy: -292.847 Base-Backbone interact. energy: -1.051 local terms energy: -299.130079 where: bonds (distance) C4'-P energy: -54.851 bonds (distance) P-C4' energy: -66.857 flat angles C4'-P-C4' energy: -68.103 flat angles P-C4'-P energy: -39.039 tors. eta vs tors. theta energy: -70.280 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: 3, replica: 1 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -900.722878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.722878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.722878 (E_RNA) where: Base-Base interactions energy: -619.013 where: short stacking energy: -283.397 Base-Backbone interact. energy: -1.156 local terms energy: -280.553627 where: bonds (distance) C4'-P energy: -49.763 bonds (distance) P-C4' energy: -55.565 flat angles C4'-P-C4' energy: -65.631 flat angles P-C4'-P energy: -33.327 tors. eta vs tors. theta energy: -76.268 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: 4, replica: 10 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -828.972367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.972367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.972367 (E_RNA) where: Base-Base interactions energy: -545.881 where: short stacking energy: -222.395 Base-Backbone interact. energy: -0.419 local terms energy: -282.672504 where: bonds (distance) C4'-P energy: -55.175 bonds (distance) P-C4' energy: -61.318 flat angles C4'-P-C4' energy: -57.289 flat angles P-C4'-P energy: -46.618 tors. eta vs tors. theta energy: -62.273 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: 8 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -779.173782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.173782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.173782 (E_RNA) where: Base-Base interactions energy: -519.552 where: short stacking energy: -217.018 Base-Backbone interact. energy: -1.531 local terms energy: -258.091130 where: bonds (distance) C4'-P energy: -48.333 bonds (distance) P-C4' energy: -60.895 flat angles C4'-P-C4' energy: -56.636 flat angles P-C4'-P energy: -43.549 tors. eta vs tors. theta energy: -48.678 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: 6, replica: 3 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -692.167223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.167223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.167223 (E_RNA) where: Base-Base interactions energy: -444.588 where: short stacking energy: -216.345 Base-Backbone interact. energy: -0.774 local terms energy: -246.805691 where: bonds (distance) C4'-P energy: -51.839 bonds (distance) P-C4' energy: -64.737 flat angles C4'-P-C4' energy: -44.805 flat angles P-C4'-P energy: -33.907 tors. eta vs tors. theta energy: -51.517 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: 4 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -634.086868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.086868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.086868 (E_RNA) where: Base-Base interactions energy: -389.420 where: short stacking energy: -175.186 Base-Backbone interact. energy: 1.033 local terms energy: -245.699968 where: bonds (distance) C4'-P energy: -47.328 bonds (distance) P-C4' energy: -56.435 flat angles C4'-P-C4' energy: -56.446 flat angles P-C4'-P energy: -39.108 tors. eta vs tors. theta energy: -46.382 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: 8, replica: 7 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -419.036922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.036922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.036922 (E_RNA) where: Base-Base interactions energy: -207.960 where: short stacking energy: -112.130 Base-Backbone interact. energy: -1.431 local terms energy: -209.645648 where: bonds (distance) C4'-P energy: -49.498 bonds (distance) P-C4' energy: -55.873 flat angles C4'-P-C4' energy: -43.298 flat angles P-C4'-P energy: -37.674 tors. eta vs tors. theta energy: -23.302 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: 9, replica: 5 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -487.933552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.933552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.933552 (E_RNA) where: Base-Base interactions energy: -292.021 where: short stacking energy: -138.236 Base-Backbone interact. energy: -1.058 local terms energy: -194.854744 where: bonds (distance) C4'-P energy: -51.261 bonds (distance) P-C4' energy: -60.092 flat angles C4'-P-C4' energy: -46.108 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -17.102 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: 2 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -291.866811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.866811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.866811 (E_RNA) where: Base-Base interactions energy: -104.196 where: short stacking energy: -81.329 Base-Backbone interact. energy: 0.686 local terms energy: -188.357442 where: bonds (distance) C4'-P energy: -51.354 bonds (distance) P-C4' energy: -50.615 flat angles C4'-P-C4' energy: -52.394 flat angles P-C4'-P energy: -34.635 tors. eta vs tors. theta energy: 0.640 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: 1, replica: 6 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1005.075786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.075786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.075786 (E_RNA) where: Base-Base interactions energy: -670.408 where: short stacking energy: -305.148 Base-Backbone interact. energy: -0.981 local terms energy: -333.686761 where: bonds (distance) C4'-P energy: -66.830 bonds (distance) P-C4' energy: -66.910 flat angles C4'-P-C4' energy: -60.322 flat angles P-C4'-P energy: -48.275 tors. eta vs tors. theta energy: -91.349 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: 1 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -943.648540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.648540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.648540 (E_RNA) where: Base-Base interactions energy: -644.152 where: short stacking energy: -277.681 Base-Backbone interact. energy: -1.293 local terms energy: -298.203488 where: bonds (distance) C4'-P energy: -60.355 bonds (distance) P-C4' energy: -63.230 flat angles C4'-P-C4' energy: -60.009 flat angles P-C4'-P energy: -40.098 tors. eta vs tors. theta energy: -74.511 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: 9 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -911.442896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.442896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.442896 (E_RNA) where: Base-Base interactions energy: -606.517 where: short stacking energy: -260.092 Base-Backbone interact. energy: -2.839 local terms energy: -302.087494 where: bonds (distance) C4'-P energy: -63.028 bonds (distance) P-C4' energy: -60.362 flat angles C4'-P-C4' energy: -66.439 flat angles P-C4'-P energy: -38.418 tors. eta vs tors. theta energy: -73.841 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: 4, replica: 8 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -823.375361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.375361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.375361 (E_RNA) where: Base-Base interactions energy: -544.773 where: short stacking energy: -217.501 Base-Backbone interact. energy: -1.010 local terms energy: -277.592405 where: bonds (distance) C4'-P energy: -57.397 bonds (distance) P-C4' energy: -59.669 flat angles C4'-P-C4' energy: -69.920 flat angles P-C4'-P energy: -37.543 tors. eta vs tors. theta energy: -53.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -774.234456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.234456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.234456 (E_RNA) where: Base-Base interactions energy: -502.602 where: short stacking energy: -216.133 Base-Backbone interact. energy: -1.835 local terms energy: -269.796811 where: bonds (distance) C4'-P energy: -54.436 bonds (distance) P-C4' energy: -58.168 flat angles C4'-P-C4' energy: -62.572 flat angles P-C4'-P energy: -36.455 tors. eta vs tors. theta energy: -58.165 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: 6, replica: 3 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -682.267068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.267068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.267068 (E_RNA) where: Base-Base interactions energy: -440.344 where: short stacking energy: -208.264 Base-Backbone interact. energy: 4.818 local terms energy: -246.740578 where: bonds (distance) C4'-P energy: -54.512 bonds (distance) P-C4' energy: -53.656 flat angles C4'-P-C4' energy: -58.653 flat angles P-C4'-P energy: -35.855 tors. eta vs tors. theta energy: -44.064 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: 4 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -621.786086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.786086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.786086 (E_RNA) where: Base-Base interactions energy: -391.909 where: short stacking energy: -151.956 Base-Backbone interact. energy: 0.458 local terms energy: -230.334507 where: bonds (distance) C4'-P energy: -63.346 bonds (distance) P-C4' energy: -50.748 flat angles C4'-P-C4' energy: -57.105 flat angles P-C4'-P energy: -35.097 tors. eta vs tors. theta energy: -24.038 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: 5 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -569.341420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.341420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.341420 (E_RNA) where: Base-Base interactions energy: -340.910 where: short stacking energy: -164.744 Base-Backbone interact. energy: -1.307 local terms energy: -227.125366 where: bonds (distance) C4'-P energy: -53.426 bonds (distance) P-C4' energy: -51.448 flat angles C4'-P-C4' energy: -55.192 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -40.369 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: 215 Temperature: 1.300000 Total energy: -388.280831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.280831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.280831 (E_RNA) where: Base-Base interactions energy: -188.722 where: short stacking energy: -100.418 Base-Backbone interact. energy: -1.164 local terms energy: -198.394057 where: bonds (distance) C4'-P energy: -51.129 bonds (distance) P-C4' energy: -52.848 flat angles C4'-P-C4' energy: -60.904 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -10.273 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: 10, replica: 2 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -259.320562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.320562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.320562 (E_RNA) where: Base-Base interactions energy: -93.067 where: short stacking energy: -63.264 Base-Backbone interact. energy: -1.430 local terms energy: -164.823813 where: bonds (distance) C4'-P energy: -57.798 bonds (distance) P-C4' energy: -46.614 flat angles C4'-P-C4' energy: -44.673 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: 10.054 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: 1 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -974.379785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.379785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.379785 (E_RNA) where: Base-Base interactions energy: -651.971 where: short stacking energy: -292.460 Base-Backbone interact. energy: -0.838 local terms energy: -321.571262 where: bonds (distance) C4'-P energy: -64.832 bonds (distance) P-C4' energy: -69.989 flat angles C4'-P-C4' energy: -68.133 flat angles P-C4'-P energy: -38.489 tors. eta vs tors. theta energy: -80.127 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: 2, replica: 6 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -960.947646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.947646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.947646 (E_RNA) where: Base-Base interactions energy: -651.605 where: short stacking energy: -296.856 Base-Backbone interact. energy: -0.868 local terms energy: -308.474561 where: bonds (distance) C4'-P energy: -65.789 bonds (distance) P-C4' energy: -53.402 flat angles C4'-P-C4' energy: -66.352 flat angles P-C4'-P energy: -38.429 tors. eta vs tors. theta energy: -84.502 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: 3, replica: 9 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -924.192938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.192938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.192938 (E_RNA) where: Base-Base interactions energy: -631.275 where: short stacking energy: -254.346 Base-Backbone interact. energy: 0.276 local terms energy: -293.193791 where: bonds (distance) C4'-P energy: -63.790 bonds (distance) P-C4' energy: -62.927 flat angles C4'-P-C4' energy: -59.237 flat angles P-C4'-P energy: -38.801 tors. eta vs tors. theta energy: -68.439 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: 4, replica: 8 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -848.281707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.281707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.281707 (E_RNA) where: Base-Base interactions energy: -585.480 where: short stacking energy: -239.767 Base-Backbone interact. energy: -1.916 local terms energy: -260.886019 where: bonds (distance) C4'-P energy: -53.559 bonds (distance) P-C4' energy: -56.476 flat angles C4'-P-C4' energy: -66.398 flat angles P-C4'-P energy: -27.424 tors. eta vs tors. theta energy: -57.029 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: 5, replica: 10 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -769.945734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.945734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.945734 (E_RNA) where: Base-Base interactions energy: -501.656 where: short stacking energy: -206.637 Base-Backbone interact. energy: -0.272 local terms energy: -268.017425 where: bonds (distance) C4'-P energy: -54.914 bonds (distance) P-C4' energy: -58.387 flat angles C4'-P-C4' energy: -67.216 flat angles P-C4'-P energy: -40.296 tors. eta vs tors. theta energy: -47.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -682.239242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.239242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.239242 (E_RNA) where: Base-Base interactions energy: -431.728 where: short stacking energy: -214.047 Base-Backbone interact. energy: 1.203 local terms energy: -251.714043 where: bonds (distance) C4'-P energy: -37.456 bonds (distance) P-C4' energy: -61.750 flat angles C4'-P-C4' energy: -63.984 flat angles P-C4'-P energy: -40.446 tors. eta vs tors. theta energy: -48.078 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: 7, replica: 5 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -582.011294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.011294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.011294 (E_RNA) where: Base-Base interactions energy: -357.208 where: short stacking energy: -180.747 Base-Backbone interact. energy: 0.036 local terms energy: -224.838998 where: bonds (distance) C4'-P energy: -46.769 bonds (distance) P-C4' energy: -52.986 flat angles C4'-P-C4' energy: -55.424 flat angles P-C4'-P energy: -29.342 tors. eta vs tors. theta energy: -40.318 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: 8, replica: 4 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -605.092480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.092480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.092480 (E_RNA) where: Base-Base interactions energy: -374.835 where: short stacking energy: -177.280 Base-Backbone interact. energy: 0.042 local terms energy: -230.300213 where: bonds (distance) C4'-P energy: -52.680 bonds (distance) P-C4' energy: -51.377 flat angles C4'-P-C4' energy: -55.879 flat angles P-C4'-P energy: -38.332 tors. eta vs tors. theta energy: -32.032 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: 9, replica: 7 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -405.359470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.359470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.359470 (E_RNA) where: Base-Base interactions energy: -190.039 where: short stacking energy: -106.722 Base-Backbone interact. energy: 1.023 local terms energy: -216.343211 where: bonds (distance) C4'-P energy: -51.833 bonds (distance) P-C4' energy: -48.599 flat angles C4'-P-C4' energy: -56.919 flat angles P-C4'-P energy: -40.035 tors. eta vs tors. theta energy: -18.957 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: 10, replica: 2 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -266.293655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.293655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.293655 (E_RNA) where: Base-Base interactions energy: -92.272 where: short stacking energy: -70.202 Base-Backbone interact. energy: 0.117 local terms energy: -174.138804 where: bonds (distance) C4'-P energy: -54.622 bonds (distance) P-C4' energy: -49.951 flat angles C4'-P-C4' energy: -47.628 flat angles P-C4'-P energy: -28.040 tors. eta vs tors. theta energy: 6.103 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: 1, replica: 1 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -945.684817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.684817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.684817 (E_RNA) where: Base-Base interactions energy: -648.594 where: short stacking energy: -296.521 Base-Backbone interact. energy: -1.875 local terms energy: -295.215721 where: bonds (distance) C4'-P energy: -52.925 bonds (distance) P-C4' energy: -62.422 flat angles C4'-P-C4' energy: -61.172 flat angles P-C4'-P energy: -36.132 tors. eta vs tors. theta energy: -82.565 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: 2, replica: 9 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -959.390299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.390299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.390299 (E_RNA) where: Base-Base interactions energy: -659.647 where: short stacking energy: -287.130 Base-Backbone interact. energy: -2.028 local terms energy: -297.715119 where: bonds (distance) C4'-P energy: -62.724 bonds (distance) P-C4' energy: -60.714 flat angles C4'-P-C4' energy: -55.063 flat angles P-C4'-P energy: -48.283 tors. eta vs tors. theta energy: -70.931 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: 6 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -968.200489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.200489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.200489 (E_RNA) where: Base-Base interactions energy: -651.130 where: short stacking energy: -295.646 Base-Backbone interact. energy: -0.399 local terms energy: -316.670815 where: bonds (distance) C4'-P energy: -58.196 bonds (distance) P-C4' energy: -61.862 flat angles C4'-P-C4' energy: -74.045 flat angles P-C4'-P energy: -34.603 tors. eta vs tors. theta energy: -87.965 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: 8 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -848.846847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.846847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.846847 (E_RNA) where: Base-Base interactions energy: -577.197 where: short stacking energy: -230.557 Base-Backbone interact. energy: -0.841 local terms energy: -270.808761 where: bonds (distance) C4'-P energy: -53.215 bonds (distance) P-C4' energy: -54.116 flat angles C4'-P-C4' energy: -63.680 flat angles P-C4'-P energy: -43.820 tors. eta vs tors. theta energy: -55.978 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: 5, replica: 10 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -775.592847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.592847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.592847 (E_RNA) where: Base-Base interactions energy: -503.266 where: short stacking energy: -219.113 Base-Backbone interact. energy: -1.944 local terms energy: -270.382834 where: bonds (distance) C4'-P energy: -53.100 bonds (distance) P-C4' energy: -59.402 flat angles C4'-P-C4' energy: -66.060 flat angles P-C4'-P energy: -42.298 tors. eta vs tors. theta energy: -49.523 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: 6, replica: 3 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -654.278696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.278696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.278696 (E_RNA) where: Base-Base interactions energy: -408.726 where: short stacking energy: -205.184 Base-Backbone interact. energy: 0.673 local terms energy: -246.226067 where: bonds (distance) C4'-P energy: -57.486 bonds (distance) P-C4' energy: -62.641 flat angles C4'-P-C4' energy: -62.262 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -39.029 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: 7, replica: 5 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -621.761756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.761756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.761756 (E_RNA) where: Base-Base interactions energy: -372.542 where: short stacking energy: -172.727 Base-Backbone interact. energy: -1.346 local terms energy: -247.873492 where: bonds (distance) C4'-P energy: -54.206 bonds (distance) P-C4' energy: -51.149 flat angles C4'-P-C4' energy: -54.596 flat angles P-C4'-P energy: -42.492 tors. eta vs tors. theta energy: -45.431 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: 217 Temperature: 1.250000 Total energy: -602.424936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.424936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.424936 (E_RNA) where: Base-Base interactions energy: -363.787 where: short stacking energy: -163.842 Base-Backbone interact. energy: 1.457 local terms energy: -240.095179 where: bonds (distance) C4'-P energy: -66.537 bonds (distance) P-C4' energy: -45.240 flat angles C4'-P-C4' energy: -63.052 flat angles P-C4'-P energy: -31.586 tors. eta vs tors. theta energy: -33.680 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: 9, replica: 7 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -393.704495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.704495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.704495 (E_RNA) where: Base-Base interactions energy: -211.938 where: short stacking energy: -111.231 Base-Backbone interact. energy: 1.249 local terms energy: -183.015214 where: bonds (distance) C4'-P energy: -47.282 bonds (distance) P-C4' energy: -46.546 flat angles C4'-P-C4' energy: -44.827 flat angles P-C4'-P energy: -37.399 tors. eta vs tors. theta energy: -6.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -268.796582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.796582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.796582 (E_RNA) where: Base-Base interactions energy: -100.458 where: short stacking energy: -87.310 Base-Backbone interact. energy: 3.310 local terms energy: -171.649430 where: bonds (distance) C4'-P energy: -45.907 bonds (distance) P-C4' energy: -54.530 flat angles C4'-P-C4' energy: -39.347 flat angles P-C4'-P energy: -31.379 tors. eta vs tors. theta energy: -0.487 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: 1, replica: 9 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -967.868343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.868343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.868343 (E_RNA) where: Base-Base interactions energy: -658.301 where: short stacking energy: -290.339 Base-Backbone interact. energy: 0.126 local terms energy: -309.693129 where: bonds (distance) C4'-P energy: -54.246 bonds (distance) P-C4' energy: -67.719 flat angles C4'-P-C4' energy: -65.647 flat angles P-C4'-P energy: -46.974 tors. eta vs tors. theta energy: -75.107 Dist. restrs. and SS energy: 0.000 (S_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: 218 Temperature: 0.950000 Total energy: -939.440871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.440871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.440871 (E_RNA) where: Base-Base interactions energy: -638.095 where: short stacking energy: -275.243 Base-Backbone interact. energy: -1.844 local terms energy: -299.502168 where: bonds (distance) C4'-P energy: -56.790 bonds (distance) P-C4' energy: -50.014 flat angles C4'-P-C4' energy: -65.735 flat angles P-C4'-P energy: -46.944 tors. eta vs tors. theta energy: -80.019 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: 3, replica: 6 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -945.420151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.420151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.420151 (E_RNA) where: Base-Base interactions energy: -625.773 where: short stacking energy: -277.847 Base-Backbone interact. energy: -3.388 local terms energy: -316.259498 where: bonds (distance) C4'-P energy: -58.642 bonds (distance) P-C4' energy: -61.127 flat angles C4'-P-C4' energy: -58.835 flat angles P-C4'-P energy: -41.222 tors. eta vs tors. theta energy: -96.434 Dist. restrs. and SS energy: 0.000 (S_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: 218 Temperature: 1.050000 Total energy: -833.670273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.670273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.670273 (E_RNA) where: Base-Base interactions energy: -585.393 where: short stacking energy: -240.159 Base-Backbone interact. energy: -0.949 local terms energy: -247.328045 where: bonds (distance) C4'-P energy: -56.867 bonds (distance) P-C4' energy: -48.921 flat angles C4'-P-C4' energy: -57.725 flat angles P-C4'-P energy: -36.138 tors. eta vs tors. theta energy: -47.677 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: 5, replica: 10 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -781.631917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.631917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.631917 (E_RNA) where: Base-Base interactions energy: -520.155 where: short stacking energy: -230.178 Base-Backbone interact. energy: -1.478 local terms energy: -259.998790 where: bonds (distance) C4'-P energy: -58.242 bonds (distance) P-C4' energy: -54.600 flat angles C4'-P-C4' energy: -52.509 flat angles P-C4'-P energy: -33.199 tors. eta vs tors. theta energy: -61.450 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: 6, replica: 3 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -675.443086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.443086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.443086 (E_RNA) where: Base-Base interactions energy: -416.075 where: short stacking energy: -201.488 Base-Backbone interact. energy: -1.277 local terms energy: -258.090439 where: bonds (distance) C4'-P energy: -49.393 bonds (distance) P-C4' energy: -57.919 flat angles C4'-P-C4' energy: -56.957 flat angles P-C4'-P energy: -45.386 tors. eta vs tors. theta energy: -48.435 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: 7, replica: 4 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -642.753344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.753344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.753344 (E_RNA) where: Base-Base interactions energy: -382.705 where: short stacking energy: -170.239 Base-Backbone interact. energy: 3.285 local terms energy: -263.333377 where: bonds (distance) C4'-P energy: -57.561 bonds (distance) P-C4' energy: -61.957 flat angles C4'-P-C4' energy: -57.761 flat angles P-C4'-P energy: -40.845 tors. eta vs tors. theta energy: -45.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -580.761565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.761565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.761565 (E_RNA) where: Base-Base interactions energy: -366.812 where: short stacking energy: -197.050 Base-Backbone interact. energy: -1.043 local terms energy: -212.905916 where: bonds (distance) C4'-P energy: -44.878 bonds (distance) P-C4' energy: -42.919 flat angles C4'-P-C4' energy: -55.388 flat angles P-C4'-P energy: -37.886 tors. eta vs tors. theta energy: -31.834 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: 9, replica: 7 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -372.979625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.979625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.979625 (E_RNA) where: Base-Base interactions energy: -194.763 where: short stacking energy: -108.861 Base-Backbone interact. energy: 4.677 local terms energy: -182.894474 where: bonds (distance) C4'-P energy: -48.336 bonds (distance) P-C4' energy: -50.828 flat angles C4'-P-C4' energy: -41.615 flat angles P-C4'-P energy: -37.794 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: 2 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -249.427009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.427009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.427009 (E_RNA) where: Base-Base interactions energy: -83.855 where: short stacking energy: -70.757 Base-Backbone interact. energy: 1.124 local terms energy: -166.696828 where: bonds (distance) C4'-P energy: -63.197 bonds (distance) P-C4' energy: -49.615 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -31.776 tors. eta vs tors. theta energy: 7.666 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: 9 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -973.895783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.895783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.895783 (E_RNA) where: Base-Base interactions energy: -668.041 where: short stacking energy: -270.585 Base-Backbone interact. energy: -4.234 local terms energy: -301.620964 where: bonds (distance) C4'-P energy: -56.496 bonds (distance) P-C4' energy: -59.476 flat angles C4'-P-C4' energy: -71.318 flat angles P-C4'-P energy: -45.479 tors. eta vs tors. theta energy: -68.852 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: 2, replica: 6 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -975.512545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.512545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.512545 (E_RNA) where: Base-Base interactions energy: -650.018 where: short stacking energy: -297.166 Base-Backbone interact. energy: -0.926 local terms energy: -324.568579 where: bonds (distance) C4'-P energy: -56.584 bonds (distance) P-C4' energy: -65.321 flat angles C4'-P-C4' energy: -62.093 flat angles P-C4'-P energy: -44.323 tors. eta vs tors. theta energy: -96.247 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: 1 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -919.281166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.281166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.281166 (E_RNA) where: Base-Base interactions energy: -616.294 where: short stacking energy: -275.737 Base-Backbone interact. energy: -1.047 local terms energy: -301.940868 where: bonds (distance) C4'-P energy: -56.877 bonds (distance) P-C4' energy: -58.283 flat angles C4'-P-C4' energy: -69.142 flat angles P-C4'-P energy: -39.103 tors. eta vs tors. theta energy: -78.536 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: 8 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -804.220115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.220115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.220115 (E_RNA) where: Base-Base interactions energy: -536.574 where: short stacking energy: -209.956 Base-Backbone interact. energy: -4.043 local terms energy: -263.603351 where: bonds (distance) C4'-P energy: -49.975 bonds (distance) P-C4' energy: -62.270 flat angles C4'-P-C4' energy: -58.847 flat angles P-C4'-P energy: -47.158 tors. eta vs tors. theta energy: -45.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -773.071085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.071085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.071085 (E_RNA) where: Base-Base interactions energy: -524.464 where: short stacking energy: -230.887 Base-Backbone interact. energy: 0.509 local terms energy: -249.116552 where: bonds (distance) C4'-P energy: -38.084 bonds (distance) P-C4' energy: -68.689 flat angles C4'-P-C4' energy: -62.344 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -54.018 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: 3 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -677.927372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.927372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.927372 (E_RNA) where: Base-Base interactions energy: -440.248 where: short stacking energy: -200.594 Base-Backbone interact. energy: 4.217 local terms energy: -241.896458 where: bonds (distance) C4'-P energy: -53.989 bonds (distance) P-C4' energy: -61.799 flat angles C4'-P-C4' energy: -53.044 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -47.146 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: 7, replica: 4 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -641.001498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.001498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.001498 (E_RNA) where: Base-Base interactions energy: -380.566 where: short stacking energy: -174.960 Base-Backbone interact. energy: -0.717 local terms energy: -259.719202 where: bonds (distance) C4'-P energy: -58.926 bonds (distance) P-C4' energy: -54.734 flat angles C4'-P-C4' energy: -57.477 flat angles P-C4'-P energy: -39.049 tors. eta vs tors. theta energy: -49.533 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: 8, replica: 5 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -506.235671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.235671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.235671 (E_RNA) where: Base-Base interactions energy: -303.838 where: short stacking energy: -137.071 Base-Backbone interact. energy: -0.884 local terms energy: -201.513228 where: bonds (distance) C4'-P energy: -43.705 bonds (distance) P-C4' energy: -58.763 flat angles C4'-P-C4' energy: -48.920 flat angles P-C4'-P energy: -38.776 tors. eta vs tors. theta energy: -11.348 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: 9, replica: 7 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -389.100459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.100459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.100459 (E_RNA) where: Base-Base interactions energy: -183.886 where: short stacking energy: -110.236 Base-Backbone interact. energy: -1.038 local terms energy: -204.176087 where: bonds (distance) C4'-P energy: -54.121 bonds (distance) P-C4' energy: -52.331 flat angles C4'-P-C4' energy: -55.376 flat angles P-C4'-P energy: -33.630 tors. eta vs tors. theta energy: -8.719 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: 2 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -291.190612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.190612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.190612 (E_RNA) where: Base-Base interactions energy: -96.990 where: short stacking energy: -77.280 Base-Backbone interact. energy: -0.134 local terms energy: -194.066198 where: bonds (distance) C4'-P energy: -49.274 bonds (distance) P-C4' energy: -53.921 flat angles C4'-P-C4' energy: -47.628 flat angles P-C4'-P energy: -44.299 tors. eta vs tors. theta energy: 1.057 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: 1, replica: 9 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -993.781519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.781519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.781519 (E_RNA) where: Base-Base interactions energy: -671.456 where: short stacking energy: -293.499 Base-Backbone interact. energy: -3.468 local terms energy: -318.857399 where: bonds (distance) C4'-P energy: -67.523 bonds (distance) P-C4' energy: -60.762 flat angles C4'-P-C4' energy: -73.120 flat angles P-C4'-P energy: -42.876 tors. eta vs tors. theta energy: -74.576 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: 2, replica: 6 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -969.502498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.502498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.502498 (E_RNA) where: Base-Base interactions energy: -640.764 where: short stacking energy: -280.653 Base-Backbone interact. energy: -3.500 local terms energy: -325.238168 where: bonds (distance) C4'-P energy: -57.718 bonds (distance) P-C4' energy: -60.404 flat angles C4'-P-C4' energy: -70.187 flat angles P-C4'-P energy: -43.109 tors. eta vs tors. theta energy: -93.820 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: 3, replica: 1 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -925.657040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.657040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.657040 (E_RNA) where: Base-Base interactions energy: -626.420 where: short stacking energy: -269.465 Base-Backbone interact. energy: -2.871 local terms energy: -296.365481 where: bonds (distance) C4'-P energy: -57.231 bonds (distance) P-C4' energy: -55.254 flat angles C4'-P-C4' energy: -59.688 flat angles P-C4'-P energy: -47.803 tors. eta vs tors. theta energy: -76.390 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: 4, replica: 8 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -837.349458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.349458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.349458 (E_RNA) where: Base-Base interactions energy: -580.856 where: short stacking energy: -224.756 Base-Backbone interact. energy: -1.627 local terms energy: -254.865886 where: bonds (distance) C4'-P energy: -51.113 bonds (distance) P-C4' energy: -53.770 flat angles C4'-P-C4' energy: -60.889 flat angles P-C4'-P energy: -40.019 tors. eta vs tors. theta energy: -49.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -754.339759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.339759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.339759 (E_RNA) where: Base-Base interactions energy: -507.952 where: short stacking energy: -225.796 Base-Backbone interact. energy: 3.042 local terms energy: -249.429712 where: bonds (distance) C4'-P energy: -44.516 bonds (distance) P-C4' energy: -63.213 flat angles C4'-P-C4' energy: -51.128 flat angles P-C4'-P energy: -31.964 tors. eta vs tors. theta energy: -58.609 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: 6, replica: 3 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -676.445742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.445742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.445742 (E_RNA) where: Base-Base interactions energy: -430.224 where: short stacking energy: -188.279 Base-Backbone interact. energy: -0.734 local terms energy: -245.487846 where: bonds (distance) C4'-P energy: -64.334 bonds (distance) P-C4' energy: -47.890 flat angles C4'-P-C4' energy: -49.783 flat angles P-C4'-P energy: -34.989 tors. eta vs tors. theta energy: -48.492 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: 4 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -652.422587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.422587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.422587 (E_RNA) where: Base-Base interactions energy: -410.844 where: short stacking energy: -190.036 Base-Backbone interact. energy: -1.760 local terms energy: -239.818538 where: bonds (distance) C4'-P energy: -57.114 bonds (distance) P-C4' energy: -50.684 flat angles C4'-P-C4' energy: -61.215 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -51.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -473.004417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.004417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.004417 (E_RNA) where: Base-Base interactions energy: -263.189 where: short stacking energy: -146.700 Base-Backbone interact. energy: 1.465 local terms energy: -211.279789 where: bonds (distance) C4'-P energy: -61.056 bonds (distance) P-C4' energy: -52.635 flat angles C4'-P-C4' energy: -55.084 flat angles P-C4'-P energy: -30.133 tors. eta vs tors. theta energy: -12.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -388.800548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.800548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.800548 (E_RNA) where: Base-Base interactions energy: -206.979 where: short stacking energy: -122.930 Base-Backbone interact. energy: -0.311 local terms energy: -181.511066 where: bonds (distance) C4'-P energy: -50.322 bonds (distance) P-C4' energy: -58.888 flat angles C4'-P-C4' energy: -45.572 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -6.219 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: 2 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -273.585884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.585884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.585884 (E_RNA) where: Base-Base interactions energy: -101.432 where: short stacking energy: -82.049 Base-Backbone interact. energy: 0.230 local terms energy: -172.384223 where: bonds (distance) C4'-P energy: -48.815 bonds (distance) P-C4' energy: -66.167 flat angles C4'-P-C4' energy: -37.367 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -0.096 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: 1, replica: 9 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -975.993673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.993673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.993673 (E_RNA) where: Base-Base interactions energy: -671.959 where: short stacking energy: -271.847 Base-Backbone interact. energy: -2.794 local terms energy: -301.240661 where: bonds (distance) C4'-P energy: -58.349 bonds (distance) P-C4' energy: -64.472 flat angles C4'-P-C4' energy: -64.275 flat angles P-C4'-P energy: -46.012 tors. eta vs tors. theta energy: -68.132 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: 2, replica: 6 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -980.557010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.557010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.557010 (E_RNA) where: Base-Base interactions energy: -658.223 where: short stacking energy: -298.560 Base-Backbone interact. energy: -0.671 local terms energy: -321.662383 where: bonds (distance) C4'-P energy: -54.062 bonds (distance) P-C4' energy: -69.823 flat angles C4'-P-C4' energy: -69.835 flat angles P-C4'-P energy: -42.276 tors. eta vs tors. theta energy: -85.666 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: 3, replica: 1 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -918.164019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.164019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.164019 (E_RNA) where: Base-Base interactions energy: -608.193 where: short stacking energy: -250.349 Base-Backbone interact. energy: -2.062 local terms energy: -307.908751 where: bonds (distance) C4'-P energy: -67.313 bonds (distance) P-C4' energy: -57.447 flat angles C4'-P-C4' energy: -61.861 flat angles P-C4'-P energy: -47.107 tors. eta vs tors. theta energy: -74.180 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: 221 Temperature: 1.050000 Total energy: -829.070937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.070937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.070937 (E_RNA) where: Base-Base interactions energy: -581.363 where: short stacking energy: -231.930 Base-Backbone interact. energy: 1.086 local terms energy: -248.793978 where: bonds (distance) C4'-P energy: -49.647 bonds (distance) P-C4' energy: -51.494 flat angles C4'-P-C4' energy: -51.648 flat angles P-C4'-P energy: -43.418 tors. eta vs tors. theta energy: -52.587 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: 5, replica: 10 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -745.290884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.290884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.290884 (E_RNA) where: Base-Base interactions energy: -476.692 where: short stacking energy: -192.767 Base-Backbone interact. energy: -1.466 local terms energy: -267.132787 where: bonds (distance) C4'-P energy: -59.887 bonds (distance) P-C4' energy: -67.488 flat angles C4'-P-C4' energy: -52.626 flat angles P-C4'-P energy: -43.890 tors. eta vs tors. theta energy: -43.242 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: 3 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -710.308933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.308933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.308933 (E_RNA) where: Base-Base interactions energy: -433.341 where: short stacking energy: -211.025 Base-Backbone interact. energy: -0.957 local terms energy: -276.010527 where: bonds (distance) C4'-P energy: -54.765 bonds (distance) P-C4' energy: -54.851 flat angles C4'-P-C4' energy: -56.852 flat angles P-C4'-P energy: -41.723 tors. eta vs tors. theta energy: -67.820 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: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -671.246376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.246376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.246376 (E_RNA) where: Base-Base interactions energy: -422.360 where: short stacking energy: -202.863 Base-Backbone interact. energy: -0.363 local terms energy: -248.523116 where: bonds (distance) C4'-P energy: -46.773 bonds (distance) P-C4' energy: -55.029 flat angles C4'-P-C4' energy: -64.820 flat angles P-C4'-P energy: -33.426 tors. eta vs tors. theta energy: -48.474 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: 221 Temperature: 1.250000 Total energy: -404.172158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.172158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.172158 (E_RNA) where: Base-Base interactions energy: -196.845 where: short stacking energy: -112.728 Base-Backbone interact. energy: -0.627 local terms energy: -206.700866 where: bonds (distance) C4'-P energy: -53.980 bonds (distance) P-C4' energy: -54.591 flat angles C4'-P-C4' energy: -54.911 flat angles P-C4'-P energy: -35.596 tors. eta vs tors. theta energy: -7.623 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: 9, replica: 5 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -419.306650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.306650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.306650 (E_RNA) where: Base-Base interactions energy: -232.149 where: short stacking energy: -109.828 Base-Backbone interact. energy: 0.809 local terms energy: -187.966563 where: bonds (distance) C4'-P energy: -54.463 bonds (distance) P-C4' energy: -43.857 flat angles C4'-P-C4' energy: -48.034 flat angles P-C4'-P energy: -34.543 tors. eta vs tors. theta energy: -7.069 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: 10, replica: 2 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -266.777355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.777355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.777355 (E_RNA) where: Base-Base interactions energy: -105.449 where: short stacking energy: -79.173 Base-Backbone interact. energy: -1.935 local terms energy: -159.393308 where: bonds (distance) C4'-P energy: -44.680 bonds (distance) P-C4' energy: -46.239 flat angles C4'-P-C4' energy: -46.750 flat angles P-C4'-P energy: -31.673 tors. eta vs tors. theta energy: 9.949 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: 1, replica: 9 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -991.659416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.659416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.659416 (E_RNA) where: Base-Base interactions energy: -686.249 where: short stacking energy: -268.610 Base-Backbone interact. energy: -3.481 local terms energy: -301.929246 where: bonds (distance) C4'-P energy: -55.071 bonds (distance) P-C4' energy: -62.699 flat angles C4'-P-C4' energy: -71.103 flat angles P-C4'-P energy: -49.380 tors. eta vs tors. theta energy: -63.677 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: 2, replica: 6 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -980.119568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.119568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.119568 (E_RNA) where: Base-Base interactions energy: -657.277 where: short stacking energy: -302.453 Base-Backbone interact. energy: -2.868 local terms energy: -319.974601 where: bonds (distance) C4'-P energy: -55.021 bonds (distance) P-C4' energy: -64.734 flat angles C4'-P-C4' energy: -67.492 flat angles P-C4'-P energy: -45.017 tors. eta vs tors. theta energy: -87.711 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: 1 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -905.924866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.924866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.924866 (E_RNA) where: Base-Base interactions energy: -594.630 where: short stacking energy: -263.315 Base-Backbone interact. energy: -1.640 local terms energy: -309.654445 where: bonds (distance) C4'-P energy: -54.309 bonds (distance) P-C4' energy: -66.676 flat angles C4'-P-C4' energy: -73.790 flat angles P-C4'-P energy: -42.322 tors. eta vs tors. theta energy: -72.558 Dist. restrs. and SS energy: 0.000 (S_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: -866.095083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.095083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.095083 (E_RNA) where: Base-Base interactions energy: -608.913 where: short stacking energy: -250.558 Base-Backbone interact. energy: -0.039 local terms energy: -257.142957 where: bonds (distance) C4'-P energy: -51.255 bonds (distance) P-C4' energy: -55.690 flat angles C4'-P-C4' energy: -50.911 flat angles P-C4'-P energy: -36.688 tors. eta vs tors. theta energy: -62.599 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: 5, replica: 3 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -747.391399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.391399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.391399 (E_RNA) where: Base-Base interactions energy: -466.710 where: short stacking energy: -236.242 Base-Backbone interact. energy: -0.989 local terms energy: -279.692617 where: bonds (distance) C4'-P energy: -58.955 bonds (distance) P-C4' energy: -60.978 flat angles C4'-P-C4' energy: -62.673 flat angles P-C4'-P energy: -43.234 tors. eta vs tors. theta energy: -53.854 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: 10 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -678.811900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.811900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.811900 (E_RNA) where: Base-Base interactions energy: -442.942 where: short stacking energy: -186.989 Base-Backbone interact. energy: -1.275 local terms energy: -234.594773 where: bonds (distance) C4'-P energy: -59.029 bonds (distance) P-C4' energy: -48.516 flat angles C4'-P-C4' energy: -53.636 flat angles P-C4'-P energy: -41.177 tors. eta vs tors. theta energy: -32.237 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: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -604.484267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.484267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.484267 (E_RNA) where: Base-Base interactions energy: -377.509 where: short stacking energy: -180.483 Base-Backbone interact. energy: -1.864 local terms energy: -225.111626 where: bonds (distance) C4'-P energy: -56.608 bonds (distance) P-C4' energy: -52.633 flat angles C4'-P-C4' energy: -46.360 flat angles P-C4'-P energy: -35.142 tors. eta vs tors. theta energy: -34.368 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: 8, replica: 7 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -423.563218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.563218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.563218 (E_RNA) where: Base-Base interactions energy: -213.196 where: short stacking energy: -133.287 Base-Backbone interact. energy: -1.369 local terms energy: -208.998362 where: bonds (distance) C4'-P energy: -37.535 bonds (distance) P-C4' energy: -56.097 flat angles C4'-P-C4' energy: -56.291 flat angles P-C4'-P energy: -32.490 tors. eta vs tors. theta energy: -26.585 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: 5 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -454.206433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.206433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.206433 (E_RNA) where: Base-Base interactions energy: -260.099 where: short stacking energy: -152.783 Base-Backbone interact. energy: 0.332 local terms energy: -194.439114 where: bonds (distance) C4'-P energy: -53.164 bonds (distance) P-C4' energy: -46.261 flat angles C4'-P-C4' energy: -50.733 flat angles P-C4'-P energy: -29.171 tors. eta vs tors. theta energy: -15.111 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: 10, replica: 2 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -274.200535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.200535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.200535 (E_RNA) where: Base-Base interactions energy: -107.489 where: short stacking energy: -90.404 Base-Backbone interact. energy: -1.084 local terms energy: -165.627871 where: bonds (distance) C4'-P energy: -51.989 bonds (distance) P-C4' energy: -45.231 flat angles C4'-P-C4' energy: -39.992 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -1.860 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: 1, replica: 9 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -987.860104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.860104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.860104 (E_RNA) where: Base-Base interactions energy: -684.576 where: short stacking energy: -287.936 Base-Backbone interact. energy: 1.864 local terms energy: -305.148555 where: bonds (distance) C4'-P energy: -66.165 bonds (distance) P-C4' energy: -63.651 flat angles C4'-P-C4' energy: -64.248 flat angles P-C4'-P energy: -35.010 tors. eta vs tors. theta energy: -76.073 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: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -995.365668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.365668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.365668 (E_RNA) where: Base-Base interactions energy: -650.470 where: short stacking energy: -292.690 Base-Backbone interact. energy: -1.873 local terms energy: -343.022478 where: bonds (distance) C4'-P energy: -55.324 bonds (distance) P-C4' energy: -72.424 flat angles C4'-P-C4' energy: -71.958 flat angles P-C4'-P energy: -51.687 tors. eta vs tors. theta energy: -91.629 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: 3, replica: 1 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -918.543226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.543226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.543226 (E_RNA) where: Base-Base interactions energy: -616.311 where: short stacking energy: -267.928 Base-Backbone interact. energy: -2.223 local terms energy: -300.008877 where: bonds (distance) C4'-P energy: -55.082 bonds (distance) P-C4' energy: -60.943 flat angles C4'-P-C4' energy: -62.356 flat angles P-C4'-P energy: -42.792 tors. eta vs tors. theta energy: -78.836 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: 4, replica: 8 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -896.066367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.066367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.066367 (E_RNA) where: Base-Base interactions energy: -607.123 where: short stacking energy: -255.737 Base-Backbone interact. energy: 0.756 local terms energy: -289.698866 where: bonds (distance) C4'-P energy: -56.060 bonds (distance) P-C4' energy: -60.134 flat angles C4'-P-C4' energy: -68.628 flat angles P-C4'-P energy: -42.593 tors. eta vs tors. theta energy: -62.284 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: 5, replica: 3 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -724.243706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.243706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.243706 (E_RNA) where: Base-Base interactions energy: -459.934 where: short stacking energy: -213.364 Base-Backbone interact. energy: -1.091 local terms energy: -263.218079 where: bonds (distance) C4'-P energy: -54.386 bonds (distance) P-C4' energy: -61.290 flat angles C4'-P-C4' energy: -56.369 flat angles P-C4'-P energy: -37.584 tors. eta vs tors. theta energy: -53.590 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: 6, replica: 10 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -641.004399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.004399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.004399 (E_RNA) where: Base-Base interactions energy: -412.354 where: short stacking energy: -180.121 Base-Backbone interact. energy: -1.976 local terms energy: -226.674585 where: bonds (distance) C4'-P energy: -57.935 bonds (distance) P-C4' energy: -51.013 flat angles C4'-P-C4' energy: -43.813 flat angles P-C4'-P energy: -33.435 tors. eta vs tors. theta energy: -40.478 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: 7, replica: 4 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -642.189370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.189370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.189370 (E_RNA) where: Base-Base interactions energy: -412.073 where: short stacking energy: -194.159 Base-Backbone interact. energy: -0.906 local terms energy: -229.210761 where: bonds (distance) C4'-P energy: -50.733 bonds (distance) P-C4' energy: -56.100 flat angles C4'-P-C4' energy: -56.318 flat angles P-C4'-P energy: -32.429 tors. eta vs tors. theta energy: -33.631 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: 5 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -451.838528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.838528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.838528 (E_RNA) where: Base-Base interactions energy: -239.268 where: short stacking energy: -115.391 Base-Backbone interact. energy: -1.193 local terms energy: -211.377896 where: bonds (distance) C4'-P energy: -57.817 bonds (distance) P-C4' energy: -55.357 flat angles C4'-P-C4' energy: -56.070 flat angles P-C4'-P energy: -28.168 tors. eta vs tors. theta energy: -13.966 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: 9, replica: 7 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -353.938978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.938978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.938978 (E_RNA) where: Base-Base interactions energy: -171.144 where: short stacking energy: -98.210 Base-Backbone interact. energy: -0.577 local terms energy: -182.217096 where: bonds (distance) C4'-P energy: -47.180 bonds (distance) P-C4' energy: -53.222 flat angles C4'-P-C4' energy: -45.755 flat angles P-C4'-P energy: -32.141 tors. eta vs tors. theta energy: -3.919 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: 10, replica: 2 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -273.244469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.244469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.244469 (E_RNA) where: Base-Base interactions energy: -95.589 where: short stacking energy: -91.937 Base-Backbone interact. energy: 1.486 local terms energy: -179.141229 where: bonds (distance) C4'-P energy: -44.385 bonds (distance) P-C4' energy: -52.696 flat angles C4'-P-C4' energy: -52.960 flat angles P-C4'-P energy: -28.952 tors. eta vs tors. theta energy: -0.148 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: 9 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -980.051981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.051981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.051981 (E_RNA) where: Base-Base interactions energy: -674.488 where: short stacking energy: -279.535 Base-Backbone interact. energy: -0.974 local terms energy: -304.589748 where: bonds (distance) C4'-P energy: -61.499 bonds (distance) P-C4' energy: -56.271 flat angles C4'-P-C4' energy: -61.712 flat angles P-C4'-P energy: -48.570 tors. eta vs tors. theta energy: -76.537 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: 2, replica: 6 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -994.894020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.894020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.894020 (E_RNA) where: Base-Base interactions energy: -670.729 where: short stacking energy: -308.933 Base-Backbone interact. energy: -1.639 local terms energy: -322.526619 where: bonds (distance) C4'-P energy: -56.189 bonds (distance) P-C4' energy: -56.114 flat angles C4'-P-C4' energy: -63.976 flat angles P-C4'-P energy: -48.283 tors. eta vs tors. theta energy: -97.964 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: 3, replica: 1 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -920.071894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.071894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.071894 (E_RNA) where: Base-Base interactions energy: -611.510 where: short stacking energy: -278.110 Base-Backbone interact. energy: 1.711 local terms energy: -310.272875 where: bonds (distance) C4'-P energy: -55.345 bonds (distance) P-C4' energy: -58.970 flat angles C4'-P-C4' energy: -67.266 flat angles P-C4'-P energy: -48.213 tors. eta vs tors. theta energy: -80.478 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: 4, replica: 8 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -911.099515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.099515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.099515 (E_RNA) where: Base-Base interactions energy: -634.213 where: short stacking energy: -260.676 Base-Backbone interact. energy: 7.293 local terms energy: -284.179856 where: bonds (distance) C4'-P energy: -57.153 bonds (distance) P-C4' energy: -61.323 flat angles C4'-P-C4' energy: -64.116 flat angles P-C4'-P energy: -42.396 tors. eta vs tors. theta energy: -59.191 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: 5, replica: 3 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -779.717207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.717207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.717207 (E_RNA) where: Base-Base interactions energy: -524.895 where: short stacking energy: -248.219 Base-Backbone interact. energy: -1.222 local terms energy: -253.600227 where: bonds (distance) C4'-P energy: -48.670 bonds (distance) P-C4' energy: -57.452 flat angles C4'-P-C4' energy: -60.762 flat angles P-C4'-P energy: -26.936 tors. eta vs tors. theta energy: -59.780 Dist. restrs. and SS energy: 0.000 (S_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: 224 Temperature: 1.150000 Total energy: -648.627689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.627689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.627689 (E_RNA) where: Base-Base interactions energy: -415.532 where: short stacking energy: -203.587 Base-Backbone interact. energy: -0.784 local terms energy: -232.311657 where: bonds (distance) C4'-P energy: -50.569 bonds (distance) P-C4' energy: -57.793 flat angles C4'-P-C4' energy: -53.487 flat angles P-C4'-P energy: -33.116 tors. eta vs tors. theta energy: -37.347 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: 7, replica: 4 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -639.926208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.926208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.926208 (E_RNA) where: Base-Base interactions energy: -417.055 where: short stacking energy: -182.738 Base-Backbone interact. energy: 3.732 local terms energy: -226.603162 where: bonds (distance) C4'-P energy: -46.614 bonds (distance) P-C4' energy: -45.659 flat angles C4'-P-C4' energy: -61.242 flat angles P-C4'-P energy: -37.543 tors. eta vs tors. theta energy: -35.546 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: 8, replica: 5 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -438.824520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.824520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.824520 (E_RNA) where: Base-Base interactions energy: -240.691 where: short stacking energy: -115.322 Base-Backbone interact. energy: -0.248 local terms energy: -197.886039 where: bonds (distance) C4'-P energy: -52.715 bonds (distance) P-C4' energy: -51.531 flat angles C4'-P-C4' energy: -51.160 flat angles P-C4'-P energy: -32.703 tors. eta vs tors. theta energy: -9.778 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: 9, replica: 7 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -373.847047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.847047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.847047 (E_RNA) where: Base-Base interactions energy: -200.760 where: short stacking energy: -103.091 Base-Backbone interact. energy: -0.228 local terms energy: -172.858542 where: bonds (distance) C4'-P energy: -58.222 bonds (distance) P-C4' energy: -46.095 flat angles C4'-P-C4' energy: -43.915 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -0.082 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: 10, replica: 2 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -303.481775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.481775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.481775 (E_RNA) where: Base-Base interactions energy: -136.329 where: short stacking energy: -93.465 Base-Backbone interact. energy: 4.489 local terms energy: -171.641687 where: bonds (distance) C4'-P energy: -46.241 bonds (distance) P-C4' energy: -44.435 flat angles C4'-P-C4' energy: -45.501 flat angles P-C4'-P energy: -33.291 tors. eta vs tors. theta energy: -2.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -997.956433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.956433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.956433 (E_RNA) where: Base-Base interactions energy: -682.668 where: short stacking energy: -284.823 Base-Backbone interact. energy: -0.821 local terms energy: -314.467553 where: bonds (distance) C4'-P energy: -60.946 bonds (distance) P-C4' energy: -53.280 flat angles C4'-P-C4' energy: -72.313 flat angles P-C4'-P energy: -47.762 tors. eta vs tors. theta energy: -80.167 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: 2, replica: 6 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1004.319669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.319669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.319669 (E_RNA) where: Base-Base interactions energy: -660.190 where: short stacking energy: -313.543 Base-Backbone interact. energy: -2.061 local terms energy: -342.068191 where: bonds (distance) C4'-P energy: -63.802 bonds (distance) P-C4' energy: -60.155 flat angles C4'-P-C4' energy: -67.365 flat angles P-C4'-P energy: -48.800 tors. eta vs tors. theta energy: -101.946 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: 3, replica: 1 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -900.034336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.034336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.034336 (E_RNA) where: Base-Base interactions energy: -615.514 where: short stacking energy: -269.590 Base-Backbone interact. energy: -0.243 local terms energy: -284.276647 where: bonds (distance) C4'-P energy: -49.747 bonds (distance) P-C4' energy: -52.799 flat angles C4'-P-C4' energy: -62.399 flat angles P-C4'-P energy: -49.753 tors. eta vs tors. theta energy: -69.578 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: 4, replica: 8 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -865.599704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.599704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.599704 (E_RNA) where: Base-Base interactions energy: -598.360 where: short stacking energy: -241.581 Base-Backbone interact. energy: -1.143 local terms energy: -266.096473 where: bonds (distance) C4'-P energy: -44.299 bonds (distance) P-C4' energy: -56.201 flat angles C4'-P-C4' energy: -61.747 flat angles P-C4'-P energy: -43.472 tors. eta vs tors. theta energy: -60.378 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: 5, replica: 3 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -780.390085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.390085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.390085 (E_RNA) where: Base-Base interactions energy: -511.897 where: short stacking energy: -254.144 Base-Backbone interact. energy: -0.252 local terms energy: -268.240879 where: bonds (distance) C4'-P energy: -51.814 bonds (distance) P-C4' energy: -53.793 flat angles C4'-P-C4' energy: -63.479 flat angles P-C4'-P energy: -35.150 tors. eta vs tors. theta energy: -64.004 Dist. restrs. and SS energy: 0.000 (S_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: 225 Temperature: 1.150000 Total energy: -728.758879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.758879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.758879 (E_RNA) where: Base-Base interactions energy: -487.283 where: short stacking energy: -195.800 Base-Backbone interact. energy: 2.776 local terms energy: -244.252624 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -64.776 flat angles C4'-P-C4' energy: -62.031 flat angles P-C4'-P energy: -38.048 tors. eta vs tors. theta energy: -39.876 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: 7, replica: 4 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -622.237521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.237521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.237521 (E_RNA) where: Base-Base interactions energy: -386.208 where: short stacking energy: -199.245 Base-Backbone interact. energy: -1.359 local terms energy: -234.670087 where: bonds (distance) C4'-P energy: -46.155 bonds (distance) P-C4' energy: -48.655 flat angles C4'-P-C4' energy: -62.790 flat angles P-C4'-P energy: -33.222 tors. eta vs tors. theta energy: -43.849 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: 8, replica: 5 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -467.165858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.165858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.165858 (E_RNA) where: Base-Base interactions energy: -271.291 where: short stacking energy: -148.570 Base-Backbone interact. energy: -1.683 local terms energy: -194.191161 where: bonds (distance) C4'-P energy: -55.188 bonds (distance) P-C4' energy: -46.341 flat angles C4'-P-C4' energy: -49.523 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -17.721 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: 7 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -388.463405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.463405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.463405 (E_RNA) where: Base-Base interactions energy: -208.886 where: short stacking energy: -117.273 Base-Backbone interact. energy: 6.043 local terms energy: -185.620908 where: bonds (distance) C4'-P energy: -52.248 bonds (distance) P-C4' energy: -43.134 flat angles C4'-P-C4' energy: -38.197 flat angles P-C4'-P energy: -38.931 tors. eta vs tors. theta energy: -13.111 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: 10, replica: 2 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -258.179199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.179199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.179199 (E_RNA) where: Base-Base interactions energy: -101.975 where: short stacking energy: -77.355 Base-Backbone interact. energy: 0.518 local terms energy: -156.722024 where: bonds (distance) C4'-P energy: -36.679 bonds (distance) P-C4' energy: -43.821 flat angles C4'-P-C4' energy: -41.350 flat angles P-C4'-P energy: -35.897 tors. eta vs tors. theta energy: 1.024 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: 226 Temperature: 0.900000 Total energy: -1024.261465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.261465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.261465 (E_RNA) where: Base-Base interactions energy: -697.366 where: short stacking energy: -305.997 Base-Backbone interact. energy: 0.840 local terms energy: -327.735804 where: bonds (distance) C4'-P energy: -62.260 bonds (distance) P-C4' energy: -63.759 flat angles C4'-P-C4' energy: -74.664 flat angles P-C4'-P energy: -41.465 tors. eta vs tors. theta energy: -85.588 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: 2, replica: 6 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -982.775612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.775612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.775612 (E_RNA) where: Base-Base interactions energy: -644.107 where: short stacking energy: -299.935 Base-Backbone interact. energy: 0.600 local terms energy: -339.268711 where: bonds (distance) C4'-P energy: -60.683 bonds (distance) P-C4' energy: -66.989 flat angles C4'-P-C4' energy: -67.703 flat angles P-C4'-P energy: -52.058 tors. eta vs tors. theta energy: -91.837 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: 3, replica: 8 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -892.916602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.916602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.916602 (E_RNA) where: Base-Base interactions energy: -612.954 where: short stacking energy: -262.073 Base-Backbone interact. energy: -1.492 local terms energy: -278.470787 where: bonds (distance) C4'-P energy: -63.367 bonds (distance) P-C4' energy: -52.854 flat angles C4'-P-C4' energy: -60.716 flat angles P-C4'-P energy: -38.668 tors. eta vs tors. theta energy: -62.866 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: 226 Temperature: 1.050000 Total energy: -883.594267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.594267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.594267 (E_RNA) where: Base-Base interactions energy: -592.027 where: short stacking energy: -262.784 Base-Backbone interact. energy: -0.217 local terms energy: -291.350114 where: bonds (distance) C4'-P energy: -55.554 bonds (distance) P-C4' energy: -55.302 flat angles C4'-P-C4' energy: -66.262 flat angles P-C4'-P energy: -45.019 tors. eta vs tors. theta energy: -69.214 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: 5, replica: 3 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -751.228503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.228503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.228503 (E_RNA) where: Base-Base interactions energy: -474.710 where: short stacking energy: -224.022 Base-Backbone interact. energy: -0.875 local terms energy: -275.643869 where: bonds (distance) C4'-P energy: -65.602 bonds (distance) P-C4' energy: -52.103 flat angles C4'-P-C4' energy: -58.298 flat angles P-C4'-P energy: -37.857 tors. eta vs tors. theta energy: -61.784 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: 6, replica: 10 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -758.669011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.669011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.669011 (E_RNA) where: Base-Base interactions energy: -506.447 where: short stacking energy: -190.629 Base-Backbone interact. energy: -1.011 local terms energy: -251.211134 where: bonds (distance) C4'-P energy: -51.807 bonds (distance) P-C4' energy: -63.037 flat angles C4'-P-C4' energy: -57.012 flat angles P-C4'-P energy: -35.531 tors. eta vs tors. theta energy: -43.824 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: 7, replica: 4 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -629.832570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.832570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.832570 (E_RNA) where: Base-Base interactions energy: -410.250 where: short stacking energy: -190.407 Base-Backbone interact. energy: -2.478 local terms energy: -217.103647 where: bonds (distance) C4'-P energy: -47.630 bonds (distance) P-C4' energy: -48.002 flat angles C4'-P-C4' energy: -59.414 flat angles P-C4'-P energy: -29.749 tors. eta vs tors. theta energy: -32.309 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: 8, replica: 5 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -446.651942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.651942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.651942 (E_RNA) where: Base-Base interactions energy: -240.246 where: short stacking energy: -126.698 Base-Backbone interact. energy: -1.457 local terms energy: -204.948882 where: bonds (distance) C4'-P energy: -58.007 bonds (distance) P-C4' energy: -51.311 flat angles C4'-P-C4' energy: -54.560 flat angles P-C4'-P energy: -34.292 tors. eta vs tors. theta energy: -6.779 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: 9, replica: 7 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -383.606305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.606305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.606305 (E_RNA) where: Base-Base interactions energy: -207.554 where: short stacking energy: -110.311 Base-Backbone interact. energy: 1.685 local terms energy: -177.737658 where: bonds (distance) C4'-P energy: -52.508 bonds (distance) P-C4' energy: -51.702 flat angles C4'-P-C4' energy: -42.860 flat angles P-C4'-P energy: -28.184 tors. eta vs tors. theta energy: -2.484 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: 10, replica: 2 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -264.300836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.300836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.300836 (E_RNA) where: Base-Base interactions energy: -124.023 where: short stacking energy: -73.525 Base-Backbone interact. energy: 1.109 local terms energy: -141.386814 where: bonds (distance) C4'-P energy: -43.348 bonds (distance) P-C4' energy: -49.083 flat angles C4'-P-C4' energy: -42.646 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: 13.747 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: 9 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1008.817051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.817051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.817051 (E_RNA) where: Base-Base interactions energy: -696.291 where: short stacking energy: -301.906 Base-Backbone interact. energy: -0.955 local terms energy: -311.570535 where: bonds (distance) C4'-P energy: -59.595 bonds (distance) P-C4' energy: -54.958 flat angles C4'-P-C4' energy: -62.576 flat angles P-C4'-P energy: -48.641 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: 2, replica: 6 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -983.521526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.521526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.521526 (E_RNA) where: Base-Base interactions energy: -653.879 where: short stacking energy: -302.127 Base-Backbone interact. energy: -0.953 local terms energy: -328.688861 where: bonds (distance) C4'-P energy: -70.338 bonds (distance) P-C4' energy: -60.904 flat angles C4'-P-C4' energy: -56.061 flat angles P-C4'-P energy: -48.490 tors. eta vs tors. theta energy: -92.896 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: 3, replica: 8 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -925.565606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.565606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.565606 (E_RNA) where: Base-Base interactions energy: -625.747 where: short stacking energy: -267.551 Base-Backbone interact. energy: -2.478 local terms energy: -297.340920 where: bonds (distance) C4'-P energy: -49.825 bonds (distance) P-C4' energy: -64.782 flat angles C4'-P-C4' energy: -72.155 flat angles P-C4'-P energy: -33.171 tors. eta vs tors. theta energy: -77.409 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: 4, replica: 1 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -878.612589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.612589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.612589 (E_RNA) where: Base-Base interactions energy: -594.115 where: short stacking energy: -248.539 Base-Backbone interact. energy: -1.238 local terms energy: -283.259358 where: bonds (distance) C4'-P energy: -63.036 bonds (distance) P-C4' energy: -50.717 flat angles C4'-P-C4' energy: -64.231 flat angles P-C4'-P energy: -33.841 tors. eta vs tors. theta energy: -71.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -758.330410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.330410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.330410 (E_RNA) where: Base-Base interactions energy: -479.941 where: short stacking energy: -233.017 Base-Backbone interact. energy: -0.021 local terms energy: -278.368667 where: bonds (distance) C4'-P energy: -55.488 bonds (distance) P-C4' energy: -49.715 flat angles C4'-P-C4' energy: -55.016 flat angles P-C4'-P energy: -53.812 tors. eta vs tors. theta energy: -64.338 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: 6, replica: 10 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -711.652427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.652427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.652427 (E_RNA) where: Base-Base interactions energy: -463.454 where: short stacking energy: -191.221 Base-Backbone interact. energy: -2.971 local terms energy: -245.227084 where: bonds (distance) C4'-P energy: -42.931 bonds (distance) P-C4' energy: -65.113 flat angles C4'-P-C4' energy: -56.870 flat angles P-C4'-P energy: -30.501 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.000 (S_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: 227 Temperature: 1.200000 Total energy: -649.995666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.995666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.995666 (E_RNA) where: Base-Base interactions energy: -409.787 where: short stacking energy: -190.608 Base-Backbone interact. energy: 1.981 local terms energy: -242.189846 where: bonds (distance) C4'-P energy: -52.251 bonds (distance) P-C4' energy: -60.606 flat angles C4'-P-C4' energy: -56.764 flat angles P-C4'-P energy: -29.226 tors. eta vs tors. theta energy: -43.343 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: 8, replica: 5 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -454.331156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.331156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.331156 (E_RNA) where: Base-Base interactions energy: -245.268 where: short stacking energy: -124.892 Base-Backbone interact. energy: -2.757 local terms energy: -206.306618 where: bonds (distance) C4'-P energy: -46.934 bonds (distance) P-C4' energy: -52.479 flat angles C4'-P-C4' energy: -61.372 flat angles P-C4'-P energy: -30.833 tors. eta vs tors. theta energy: -14.688 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: 7 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -376.632295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.632295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.632295 (E_RNA) where: Base-Base interactions energy: -197.507 where: short stacking energy: -105.065 Base-Backbone interact. energy: 0.116 local terms energy: -179.241546 where: bonds (distance) C4'-P energy: -53.232 bonds (distance) P-C4' energy: -54.718 flat angles C4'-P-C4' energy: -36.672 flat angles P-C4'-P energy: -29.824 tors. eta vs tors. theta energy: -4.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -280.257388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.257388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.257388 (E_RNA) where: Base-Base interactions energy: -98.738 where: short stacking energy: -87.667 Base-Backbone interact. energy: -2.065 local terms energy: -179.454476 where: bonds (distance) C4'-P energy: -53.936 bonds (distance) P-C4' energy: -49.739 flat angles C4'-P-C4' energy: -43.195 flat angles P-C4'-P energy: -35.985 tors. eta vs tors. theta energy: 3.400 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: 9 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1010.839566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.839566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.839566 (E_RNA) where: Base-Base interactions energy: -703.060 where: short stacking energy: -291.855 Base-Backbone interact. energy: -1.217 local terms energy: -306.562294 where: bonds (distance) C4'-P energy: -63.908 bonds (distance) P-C4' energy: -56.052 flat angles C4'-P-C4' energy: -64.863 flat angles P-C4'-P energy: -44.586 tors. eta vs tors. theta energy: -77.153 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: 2, replica: 6 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -969.169129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.169129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.169129 (E_RNA) where: Base-Base interactions energy: -646.497 where: short stacking energy: -281.982 Base-Backbone interact. energy: -0.385 local terms energy: -322.287083 where: bonds (distance) C4'-P energy: -61.110 bonds (distance) P-C4' energy: -61.132 flat angles C4'-P-C4' energy: -60.853 flat angles P-C4'-P energy: -50.608 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: 8 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -904.124926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.124926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.124926 (E_RNA) where: Base-Base interactions energy: -603.207 where: short stacking energy: -235.671 Base-Backbone interact. energy: -3.290 local terms energy: -297.628126 where: bonds (distance) C4'-P energy: -63.690 bonds (distance) P-C4' energy: -62.069 flat angles C4'-P-C4' energy: -63.808 flat angles P-C4'-P energy: -41.610 tors. eta vs tors. theta energy: -66.450 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: 4, replica: 1 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -876.769990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.769990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.769990 (E_RNA) where: Base-Base interactions energy: -578.055 where: short stacking energy: -230.132 Base-Backbone interact. energy: -1.361 local terms energy: -297.354166 where: bonds (distance) C4'-P energy: -61.199 bonds (distance) P-C4' energy: -65.390 flat angles C4'-P-C4' energy: -62.250 flat angles P-C4'-P energy: -44.323 tors. eta vs tors. theta energy: -64.192 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: 5, replica: 3 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -719.936906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.936906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.936906 (E_RNA) where: Base-Base interactions energy: -463.000 where: short stacking energy: -227.953 Base-Backbone interact. energy: 0.443 local terms energy: -257.380227 where: bonds (distance) C4'-P energy: -47.077 bonds (distance) P-C4' energy: -61.311 flat angles C4'-P-C4' energy: -56.646 flat angles P-C4'-P energy: -35.865 tors. eta vs tors. theta energy: -56.482 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: 10 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -674.181087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.181087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.181087 (E_RNA) where: Base-Base interactions energy: -458.334 where: short stacking energy: -179.896 Base-Backbone interact. energy: -3.020 local terms energy: -212.826569 where: bonds (distance) C4'-P energy: -55.111 bonds (distance) P-C4' energy: -35.790 flat angles C4'-P-C4' energy: -52.500 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -43.902 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: 7, replica: 4 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -639.769996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.769996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.769996 (E_RNA) where: Base-Base interactions energy: -409.610 where: short stacking energy: -190.100 Base-Backbone interact. energy: 1.898 local terms energy: -232.057446 where: bonds (distance) C4'-P energy: -41.162 bonds (distance) P-C4' energy: -52.438 flat angles C4'-P-C4' energy: -49.367 flat angles P-C4'-P energy: -39.819 tors. eta vs tors. theta energy: -49.273 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: 8, replica: 5 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -468.301737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.301737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.301737 (E_RNA) where: Base-Base interactions energy: -261.099 where: short stacking energy: -126.814 Base-Backbone interact. energy: -1.165 local terms energy: -206.037302 where: bonds (distance) C4'-P energy: -53.365 bonds (distance) P-C4' energy: -56.274 flat angles C4'-P-C4' energy: -53.220 flat angles P-C4'-P energy: -27.981 tors. eta vs tors. theta energy: -15.198 Dist. restrs. and SS energy: 0.000 (S_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: 228 Temperature: 1.300000 Total energy: -388.260682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.260682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.260682 (E_RNA) where: Base-Base interactions energy: -198.789 where: short stacking energy: -129.204 Base-Backbone interact. energy: 1.969 local terms energy: -191.439957 where: bonds (distance) C4'-P energy: -50.290 bonds (distance) P-C4' energy: -57.358 flat angles C4'-P-C4' energy: -50.740 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -13.633 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: 10, replica: 2 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -267.503435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.503435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.503435 (E_RNA) where: Base-Base interactions energy: -97.003 where: short stacking energy: -67.935 Base-Backbone interact. energy: -1.116 local terms energy: -169.384569 where: bonds (distance) C4'-P energy: -60.722 bonds (distance) P-C4' energy: -54.846 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: 0.254 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: 1, replica: 9 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1006.566424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.566424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.566424 (E_RNA) where: Base-Base interactions energy: -692.765 where: short stacking energy: -284.863 Base-Backbone interact. energy: -0.941 local terms energy: -312.860367 where: bonds (distance) C4'-P energy: -60.266 bonds (distance) P-C4' energy: -65.919 flat angles C4'-P-C4' energy: -63.895 flat angles P-C4'-P energy: -43.454 tors. eta vs tors. theta energy: -79.326 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: 229 Temperature: 0.950000 Total energy: -962.638906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.638906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.638906 (E_RNA) where: Base-Base interactions energy: -640.173 where: short stacking energy: -297.211 Base-Backbone interact. energy: -1.198 local terms energy: -321.268559 where: bonds (distance) C4'-P energy: -62.557 bonds (distance) P-C4' energy: -66.930 flat angles C4'-P-C4' energy: -65.515 flat angles P-C4'-P energy: -38.571 tors. eta vs tors. theta energy: -87.695 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: 3, replica: 8 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -912.658877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.658877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.658877 (E_RNA) where: Base-Base interactions energy: -617.906 where: short stacking energy: -264.764 Base-Backbone interact. energy: -1.952 local terms energy: -292.800720 where: bonds (distance) C4'-P energy: -55.528 bonds (distance) P-C4' energy: -55.563 flat angles C4'-P-C4' energy: -67.124 flat angles P-C4'-P energy: -41.327 tors. eta vs tors. theta energy: -73.258 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: 1 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -867.632221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.632221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.632221 (E_RNA) where: Base-Base interactions energy: -599.017 where: short stacking energy: -259.534 Base-Backbone interact. energy: -1.444 local terms energy: -267.171120 where: bonds (distance) C4'-P energy: -59.666 bonds (distance) P-C4' energy: -44.284 flat angles C4'-P-C4' energy: -56.467 flat angles P-C4'-P energy: -37.949 tors. eta vs tors. theta energy: -68.804 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: 5, replica: 3 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -764.951188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.951188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.951188 (E_RNA) where: Base-Base interactions energy: -502.796 where: short stacking energy: -231.996 Base-Backbone interact. energy: -1.998 local terms energy: -260.157323 where: bonds (distance) C4'-P energy: -47.072 bonds (distance) P-C4' energy: -47.095 flat angles C4'-P-C4' energy: -58.089 flat angles P-C4'-P energy: -41.161 tors. eta vs tors. theta energy: -66.740 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: 6, replica: 10 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -719.818399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.818399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.818399 (E_RNA) where: Base-Base interactions energy: -476.243 where: short stacking energy: -213.254 Base-Backbone interact. energy: -2.457 local terms energy: -241.118240 where: bonds (distance) C4'-P energy: -47.479 bonds (distance) P-C4' energy: -64.432 flat angles C4'-P-C4' energy: -50.399 flat angles P-C4'-P energy: -29.421 tors. eta vs tors. theta energy: -49.387 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: 7, replica: 4 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -626.513326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.513326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.513326 (E_RNA) where: Base-Base interactions energy: -394.199 where: short stacking energy: -181.645 Base-Backbone interact. energy: -0.522 local terms energy: -231.792926 where: bonds (distance) C4'-P energy: -61.066 bonds (distance) P-C4' energy: -51.832 flat angles C4'-P-C4' energy: -48.408 flat angles P-C4'-P energy: -33.490 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: 8, replica: 7 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -417.924989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.924989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.924989 (E_RNA) where: Base-Base interactions energy: -215.557 where: short stacking energy: -101.569 Base-Backbone interact. energy: -1.507 local terms energy: -200.861486 where: bonds (distance) C4'-P energy: -50.172 bonds (distance) P-C4' energy: -60.815 flat angles C4'-P-C4' energy: -41.386 flat angles P-C4'-P energy: -36.791 tors. eta vs tors. theta energy: -11.698 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: 9, replica: 5 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -436.407207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.407207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.407207 (E_RNA) where: Base-Base interactions energy: -257.869 where: short stacking energy: -132.655 Base-Backbone interact. energy: 4.009 local terms energy: -182.547257 where: bonds (distance) C4'-P energy: -50.074 bonds (distance) P-C4' energy: -53.160 flat angles C4'-P-C4' energy: -39.674 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -12.919 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: 10, replica: 2 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -256.145503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.145503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.145503 (E_RNA) where: Base-Base interactions energy: -98.749 where: short stacking energy: -78.675 Base-Backbone interact. energy: -0.336 local terms energy: -157.060129 where: bonds (distance) C4'-P energy: -51.688 bonds (distance) P-C4' energy: -41.669 flat angles C4'-P-C4' energy: -41.141 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: 4.288 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: 1, replica: 9 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1007.587004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.587004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.587004 (E_RNA) where: Base-Base interactions energy: -688.855 where: short stacking energy: -288.143 Base-Backbone interact. energy: -0.287 local terms energy: -318.444821 where: bonds (distance) C4'-P energy: -59.819 bonds (distance) P-C4' energy: -65.067 flat angles C4'-P-C4' energy: -66.746 flat angles P-C4'-P energy: -47.151 tors. eta vs tors. theta energy: -79.662 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: 6 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -973.335447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.335447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.335447 (E_RNA) where: Base-Base interactions energy: -651.744 where: short stacking energy: -298.740 Base-Backbone interact. energy: -0.763 local terms energy: -320.827664 where: bonds (distance) C4'-P energy: -64.027 bonds (distance) P-C4' energy: -60.581 flat angles C4'-P-C4' energy: -70.727 flat angles P-C4'-P energy: -36.416 tors. eta vs tors. theta energy: -89.076 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: 3, replica: 1 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -903.744335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.744335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.744335 (E_RNA) where: Base-Base interactions energy: -613.803 where: short stacking energy: -284.138 Base-Backbone interact. energy: -1.492 local terms energy: -288.448519 where: bonds (distance) C4'-P energy: -60.070 bonds (distance) P-C4' energy: -48.049 flat angles C4'-P-C4' energy: -66.551 flat angles P-C4'-P energy: -40.575 tors. eta vs tors. theta energy: -73.204 Dist. restrs. and SS energy: 0.000 (S_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: 230 Temperature: 1.050000 Total energy: -876.835443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.835443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.835443 (E_RNA) where: Base-Base interactions energy: -595.108 where: short stacking energy: -224.300 Base-Backbone interact. energy: -2.406 local terms energy: -279.321737 where: bonds (distance) C4'-P energy: -59.026 bonds (distance) P-C4' energy: -57.477 flat angles C4'-P-C4' energy: -70.229 flat angles P-C4'-P energy: -34.902 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: 5, replica: 3 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -771.509896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.509896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.509896 (E_RNA) where: Base-Base interactions energy: -516.472 where: short stacking energy: -237.878 Base-Backbone interact. energy: 0.162 local terms energy: -255.199223 where: bonds (distance) C4'-P energy: -41.004 bonds (distance) P-C4' energy: -58.216 flat angles C4'-P-C4' energy: -61.497 flat angles P-C4'-P energy: -29.893 tors. eta vs tors. theta energy: -64.589 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: 6, replica: 10 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -716.506295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.506295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.506295 (E_RNA) where: Base-Base interactions energy: -485.138 where: short stacking energy: -224.567 Base-Backbone interact. energy: 1.688 local terms energy: -233.055874 where: bonds (distance) C4'-P energy: -41.968 bonds (distance) P-C4' energy: -60.632 flat angles C4'-P-C4' energy: -54.254 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -54.270 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: 7, replica: 4 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -637.438509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.438509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.438509 (E_RNA) where: Base-Base interactions energy: -390.013 where: short stacking energy: -172.588 Base-Backbone interact. energy: 0.087 local terms energy: -247.512638 where: bonds (distance) C4'-P energy: -55.665 bonds (distance) P-C4' energy: -57.521 flat angles C4'-P-C4' energy: -54.345 flat angles P-C4'-P energy: -43.229 tors. eta vs tors. theta energy: -36.753 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: 7 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -412.585466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.585466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.585466 (E_RNA) where: Base-Base interactions energy: -206.034 where: short stacking energy: -118.126 Base-Backbone interact. energy: -0.858 local terms energy: -205.693570 where: bonds (distance) C4'-P energy: -60.352 bonds (distance) P-C4' energy: -50.245 flat angles C4'-P-C4' energy: -50.536 flat angles P-C4'-P energy: -38.680 tors. eta vs tors. theta energy: -5.881 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: 9, replica: 5 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -451.255821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.255821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.255821 (E_RNA) where: Base-Base interactions energy: -248.307 where: short stacking energy: -125.552 Base-Backbone interact. energy: -1.193 local terms energy: -201.755770 where: bonds (distance) C4'-P energy: -52.326 bonds (distance) P-C4' energy: -56.148 flat angles C4'-P-C4' energy: -58.149 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -9.167 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: 10, replica: 2 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -291.140593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.140593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.140593 (E_RNA) where: Base-Base interactions energy: -141.270 where: short stacking energy: -81.480 Base-Backbone interact. energy: -2.355 local terms energy: -147.515910 where: bonds (distance) C4'-P energy: -47.658 bonds (distance) P-C4' energy: -48.369 flat angles C4'-P-C4' energy: -46.557 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: 18.954 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: 1, replica: 9 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -996.937484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.937484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.937484 (E_RNA) where: Base-Base interactions energy: -676.275 where: short stacking energy: -289.293 Base-Backbone interact. energy: -1.173 local terms energy: -319.489324 where: bonds (distance) C4'-P energy: -68.087 bonds (distance) P-C4' energy: -65.095 flat angles C4'-P-C4' energy: -68.477 flat angles P-C4'-P energy: -46.330 tors. eta vs tors. theta energy: -71.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -962.947284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.947284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.947284 (E_RNA) where: Base-Base interactions energy: -661.290 where: short stacking energy: -287.907 Base-Backbone interact. energy: -0.024 local terms energy: -301.633236 where: bonds (distance) C4'-P energy: -54.445 bonds (distance) P-C4' energy: -64.047 flat angles C4'-P-C4' energy: -62.167 flat angles P-C4'-P energy: -45.286 tors. eta vs tors. theta energy: -75.688 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: 3, replica: 1 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -894.983211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.983211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.983211 (E_RNA) where: Base-Base interactions energy: -614.599 where: short stacking energy: -285.714 Base-Backbone interact. energy: 3.856 local terms energy: -284.240587 where: bonds (distance) C4'-P energy: -54.581 bonds (distance) P-C4' energy: -56.175 flat angles C4'-P-C4' energy: -65.666 flat angles P-C4'-P energy: -33.835 tors. eta vs tors. theta energy: -73.983 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: 231 Temperature: 1.050000 Total energy: -853.915388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.915388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.915388 (E_RNA) where: Base-Base interactions energy: -581.216 where: short stacking energy: -233.539 Base-Backbone interact. energy: -0.035 local terms energy: -272.664977 where: bonds (distance) C4'-P energy: -54.743 bonds (distance) P-C4' energy: -58.161 flat angles C4'-P-C4' energy: -59.420 flat angles P-C4'-P energy: -43.421 tors. eta vs tors. theta energy: -56.920 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: 5, replica: 3 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -770.703815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.703815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.703815 (E_RNA) where: Base-Base interactions energy: -506.022 where: short stacking energy: -239.245 Base-Backbone interact. energy: -0.604 local terms energy: -264.077839 where: bonds (distance) C4'-P energy: -55.147 bonds (distance) P-C4' energy: -55.658 flat angles C4'-P-C4' energy: -50.176 flat angles P-C4'-P energy: -39.443 tors. eta vs tors. theta energy: -63.655 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: 4 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -683.911774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.911774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.911774 (E_RNA) where: Base-Base interactions energy: -431.290 where: short stacking energy: -201.583 Base-Backbone interact. energy: 1.949 local terms energy: -254.570873 where: bonds (distance) C4'-P energy: -58.093 bonds (distance) P-C4' energy: -54.117 flat angles C4'-P-C4' energy: -51.576 flat angles P-C4'-P energy: -36.492 tors. eta vs tors. theta energy: -54.293 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: 7, replica: 10 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -704.608214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.608214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.608214 (E_RNA) where: Base-Base interactions energy: -461.312 where: short stacking energy: -207.210 Base-Backbone interact. energy: -2.021 local terms energy: -241.275239 where: bonds (distance) C4'-P energy: -52.893 bonds (distance) P-C4' energy: -48.386 flat angles C4'-P-C4' energy: -51.814 flat angles P-C4'-P energy: -37.348 tors. eta vs tors. theta energy: -50.834 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: 5 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -485.706786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.706786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.706786 (E_RNA) where: Base-Base interactions energy: -277.411 where: short stacking energy: -142.094 Base-Backbone interact. energy: -2.246 local terms energy: -206.049667 where: bonds (distance) C4'-P energy: -47.631 bonds (distance) P-C4' energy: -55.217 flat angles C4'-P-C4' energy: -52.815 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -28.302 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: 9, replica: 7 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -373.505340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.505340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.505340 (E_RNA) where: Base-Base interactions energy: -200.361 where: short stacking energy: -120.308 Base-Backbone interact. energy: -0.329 local terms energy: -172.815465 where: bonds (distance) C4'-P energy: -43.914 bonds (distance) P-C4' energy: -57.876 flat angles C4'-P-C4' energy: -40.006 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -6.956 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: 10, replica: 2 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -337.655337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.655337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.655337 (E_RNA) where: Base-Base interactions energy: -148.807 where: short stacking energy: -105.399 Base-Backbone interact. energy: -0.296 local terms energy: -188.551985 where: bonds (distance) C4'-P energy: -46.991 bonds (distance) P-C4' energy: -53.220 flat angles C4'-P-C4' energy: -47.851 flat angles P-C4'-P energy: -31.264 tors. eta vs tors. theta energy: -9.226 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: 1, replica: 9 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1009.293232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.293232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.293232 (E_RNA) where: Base-Base interactions energy: -683.119 where: short stacking energy: -300.685 Base-Backbone interact. energy: -0.798 local terms energy: -325.376174 where: bonds (distance) C4'-P energy: -64.813 bonds (distance) P-C4' energy: -67.117 flat angles C4'-P-C4' energy: -70.712 flat angles P-C4'-P energy: -46.904 tors. eta vs tors. theta energy: -75.830 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: 2, replica: 6 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -995.907265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.907265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.907265 (E_RNA) where: Base-Base interactions energy: -663.650 where: short stacking energy: -297.774 Base-Backbone interact. energy: -1.212 local terms energy: -331.044874 where: bonds (distance) C4'-P energy: -62.048 bonds (distance) P-C4' energy: -63.193 flat angles C4'-P-C4' energy: -63.572 flat angles P-C4'-P energy: -47.505 tors. eta vs tors. theta energy: -94.728 Dist. restrs. and SS energy: 0.000 (S_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: 232 Temperature: 1.000000 Total energy: -900.580766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.580766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.580766 (E_RNA) where: Base-Base interactions energy: -618.831 where: short stacking energy: -274.497 Base-Backbone interact. energy: 1.577 local terms energy: -283.326187 where: bonds (distance) C4'-P energy: -63.786 bonds (distance) P-C4' energy: -56.969 flat angles C4'-P-C4' energy: -46.786 flat angles P-C4'-P energy: -46.470 tors. eta vs tors. theta energy: -69.315 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: 4, replica: 8 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -887.088719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.088719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.088719 (E_RNA) where: Base-Base interactions energy: -615.265 where: short stacking energy: -258.520 Base-Backbone interact. energy: -1.957 local terms energy: -269.866620 where: bonds (distance) C4'-P energy: -59.860 bonds (distance) P-C4' energy: -55.977 flat angles C4'-P-C4' energy: -56.759 flat angles P-C4'-P energy: -42.032 tors. eta vs tors. theta energy: -55.238 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: 5, replica: 3 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -764.446479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.446479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.446479 (E_RNA) where: Base-Base interactions energy: -484.407 where: short stacking energy: -230.400 Base-Backbone interact. energy: 0.355 local terms energy: -280.394412 where: bonds (distance) C4'-P energy: -59.359 bonds (distance) P-C4' energy: -58.975 flat angles C4'-P-C4' energy: -61.678 flat angles P-C4'-P energy: -41.194 tors. eta vs tors. theta energy: -59.189 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: 4 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -698.244677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.244677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.244677 (E_RNA) where: Base-Base interactions energy: -436.006 where: short stacking energy: -208.535 Base-Backbone interact. energy: -0.588 local terms energy: -261.651420 where: bonds (distance) C4'-P energy: -59.596 bonds (distance) P-C4' energy: -54.106 flat angles C4'-P-C4' energy: -55.708 flat angles P-C4'-P energy: -32.739 tors. eta vs tors. theta energy: -59.502 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: 7, replica: 10 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -670.502142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.502142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.502142 (E_RNA) where: Base-Base interactions energy: -418.776 where: short stacking energy: -183.082 Base-Backbone interact. energy: -2.262 local terms energy: -249.464224 where: bonds (distance) C4'-P energy: -48.215 bonds (distance) P-C4' energy: -54.251 flat angles C4'-P-C4' energy: -59.331 flat angles P-C4'-P energy: -47.957 tors. eta vs tors. theta energy: -39.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -474.896376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.896376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.896376 (E_RNA) where: Base-Base interactions energy: -284.149 where: short stacking energy: -137.092 Base-Backbone interact. energy: -1.090 local terms energy: -189.656919 where: bonds (distance) C4'-P energy: -45.124 bonds (distance) P-C4' energy: -51.223 flat angles C4'-P-C4' energy: -41.382 flat angles P-C4'-P energy: -31.386 tors. eta vs tors. theta energy: -20.542 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: 9, replica: 7 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -423.574040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.574040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.574040 (E_RNA) where: Base-Base interactions energy: -217.538 where: short stacking energy: -137.511 Base-Backbone interact. energy: -2.120 local terms energy: -203.916434 where: bonds (distance) C4'-P energy: -41.000 bonds (distance) P-C4' energy: -50.279 flat angles C4'-P-C4' energy: -53.526 flat angles P-C4'-P energy: -30.393 tors. eta vs tors. theta energy: -28.718 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: 10, replica: 2 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -303.334040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.334040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.334040 (E_RNA) where: Base-Base interactions energy: -110.641 where: short stacking energy: -65.161 Base-Backbone interact. energy: 1.898 local terms energy: -194.591486 where: bonds (distance) C4'-P energy: -51.447 bonds (distance) P-C4' energy: -56.066 flat angles C4'-P-C4' energy: -49.346 flat angles P-C4'-P energy: -36.448 tors. eta vs tors. theta energy: -1.285 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: 1, replica: 9 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -989.562174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.562174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.562174 (E_RNA) where: Base-Base interactions energy: -684.007 where: short stacking energy: -292.661 Base-Backbone interact. energy: -1.360 local terms energy: -304.195687 where: bonds (distance) C4'-P energy: -64.316 bonds (distance) P-C4' energy: -64.139 flat angles C4'-P-C4' energy: -64.865 flat angles P-C4'-P energy: -36.540 tors. eta vs tors. theta energy: -74.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -994.688755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.688755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.688755 (E_RNA) where: Base-Base interactions energy: -682.193 where: short stacking energy: -308.446 Base-Backbone interact. energy: 0.228 local terms energy: -312.724186 where: bonds (distance) C4'-P energy: -63.285 bonds (distance) P-C4' energy: -53.756 flat angles C4'-P-C4' energy: -57.266 flat angles P-C4'-P energy: -46.788 tors. eta vs tors. theta energy: -91.630 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: 1 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -906.345847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.345847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.345847 (E_RNA) where: Base-Base interactions energy: -622.026 where: short stacking energy: -268.986 Base-Backbone interact. energy: 2.084 local terms energy: -286.403334 where: bonds (distance) C4'-P energy: -55.865 bonds (distance) P-C4' energy: -57.126 flat angles C4'-P-C4' energy: -57.883 flat angles P-C4'-P energy: -35.759 tors. eta vs tors. theta energy: -79.769 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: 4, replica: 8 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -869.288477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.288477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.288477 (E_RNA) where: Base-Base interactions energy: -604.265 where: short stacking energy: -241.194 Base-Backbone interact. energy: -1.737 local terms energy: -263.286623 where: bonds (distance) C4'-P energy: -49.684 bonds (distance) P-C4' energy: -54.716 flat angles C4'-P-C4' energy: -62.930 flat angles P-C4'-P energy: -41.794 tors. eta vs tors. theta energy: -54.163 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: 3 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -769.393670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.393670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.393670 (E_RNA) where: Base-Base interactions energy: -497.423 where: short stacking energy: -220.480 Base-Backbone interact. energy: 0.912 local terms energy: -272.882661 where: bonds (distance) C4'-P energy: -54.589 bonds (distance) P-C4' energy: -63.998 flat angles C4'-P-C4' energy: -56.711 flat angles P-C4'-P energy: -31.974 tors. eta vs tors. theta energy: -65.610 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: 6, replica: 4 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -672.919639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.919639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.919639 (E_RNA) where: Base-Base interactions energy: -434.762 where: short stacking energy: -204.764 Base-Backbone interact. energy: 0.069 local terms energy: -238.226605 where: bonds (distance) C4'-P energy: -53.794 bonds (distance) P-C4' energy: -58.944 flat angles C4'-P-C4' energy: -41.655 flat angles P-C4'-P energy: -32.872 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 0.000 (S_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: -633.964002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.964002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.964002 (E_RNA) where: Base-Base interactions energy: -402.669 where: short stacking energy: -185.591 Base-Backbone interact. energy: -2.605 local terms energy: -228.690645 where: bonds (distance) C4'-P energy: -50.582 bonds (distance) P-C4' energy: -56.352 flat angles C4'-P-C4' energy: -56.956 flat angles P-C4'-P energy: -33.177 tors. eta vs tors. theta energy: -31.623 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: 8, replica: 5 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -507.830430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.830430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.830430 (E_RNA) where: Base-Base interactions energy: -287.769 where: short stacking energy: -148.859 Base-Backbone interact. energy: -0.864 local terms energy: -219.197284 where: bonds (distance) C4'-P energy: -47.875 bonds (distance) P-C4' energy: -60.277 flat angles C4'-P-C4' energy: -54.613 flat angles P-C4'-P energy: -32.215 tors. eta vs tors. theta energy: -24.217 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: 9, replica: 7 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -394.767448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.767448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.767448 (E_RNA) where: Base-Base interactions energy: -212.678 where: short stacking energy: -117.357 Base-Backbone interact. energy: 1.345 local terms energy: -183.434858 where: bonds (distance) C4'-P energy: -39.528 bonds (distance) P-C4' energy: -46.929 flat angles C4'-P-C4' energy: -57.074 flat angles P-C4'-P energy: -26.830 tors. eta vs tors. theta energy: -13.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -308.125669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.125669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.125669 (E_RNA) where: Base-Base interactions energy: -122.718 where: short stacking energy: -86.392 Base-Backbone interact. energy: -1.444 local terms energy: -183.963630 where: bonds (distance) C4'-P energy: -45.514 bonds (distance) P-C4' energy: -57.854 flat angles C4'-P-C4' energy: -47.918 flat angles P-C4'-P energy: -31.421 tors. eta vs tors. theta energy: -1.256 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: 9 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1013.189337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.189337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.189337 (E_RNA) where: Base-Base interactions energy: -691.157 where: short stacking energy: -280.726 Base-Backbone interact. energy: 6.557 local terms energy: -328.589145 where: bonds (distance) C4'-P energy: -59.094 bonds (distance) P-C4' energy: -69.229 flat angles C4'-P-C4' energy: -72.047 flat angles P-C4'-P energy: -44.931 tors. eta vs tors. theta energy: -83.288 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: 6 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -981.163027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.163027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.163027 (E_RNA) where: Base-Base interactions energy: -648.395 where: short stacking energy: -309.524 Base-Backbone interact. energy: -2.308 local terms energy: -330.460358 where: bonds (distance) C4'-P energy: -58.127 bonds (distance) P-C4' energy: -60.604 flat angles C4'-P-C4' energy: -67.937 flat angles P-C4'-P energy: -49.764 tors. eta vs tors. theta energy: -94.028 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: 1 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -917.200496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.200496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.200496 (E_RNA) where: Base-Base interactions energy: -596.684 where: short stacking energy: -277.069 Base-Backbone interact. energy: -0.457 local terms energy: -320.059955 where: bonds (distance) C4'-P energy: -59.763 bonds (distance) P-C4' energy: -65.344 flat angles C4'-P-C4' energy: -69.950 flat angles P-C4'-P energy: -44.272 tors. eta vs tors. theta energy: -80.731 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: 4, replica: 8 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -842.932896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.932896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.932896 (E_RNA) where: Base-Base interactions energy: -581.959 where: short stacking energy: -226.924 Base-Backbone interact. energy: -1.793 local terms energy: -259.181316 where: bonds (distance) C4'-P energy: -61.378 bonds (distance) P-C4' energy: -56.676 flat angles C4'-P-C4' energy: -57.491 flat angles P-C4'-P energy: -40.445 tors. eta vs tors. theta energy: -43.191 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: 5, replica: 3 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -763.863442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.863442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.863442 (E_RNA) where: Base-Base interactions energy: -507.574 where: short stacking energy: -232.045 Base-Backbone interact. energy: -1.221 local terms energy: -255.068591 where: bonds (distance) C4'-P energy: -45.244 bonds (distance) P-C4' energy: -51.860 flat angles C4'-P-C4' energy: -63.011 flat angles P-C4'-P energy: -37.498 tors. eta vs tors. theta energy: -57.455 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: 6, replica: 4 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -704.827972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.827972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.827972 (E_RNA) where: Base-Base interactions energy: -438.570 where: short stacking energy: -226.676 Base-Backbone interact. energy: 1.239 local terms energy: -267.497619 where: bonds (distance) C4'-P energy: -56.975 bonds (distance) P-C4' energy: -47.629 flat angles C4'-P-C4' energy: -57.509 flat angles P-C4'-P energy: -37.742 tors. eta vs tors. theta energy: -67.643 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: 10 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -649.490187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.490187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.490187 (E_RNA) where: Base-Base interactions energy: -399.312 where: short stacking energy: -171.911 Base-Backbone interact. energy: -0.916 local terms energy: -249.262104 where: bonds (distance) C4'-P energy: -61.512 bonds (distance) P-C4' energy: -62.672 flat angles C4'-P-C4' energy: -53.927 flat angles P-C4'-P energy: -38.674 tors. eta vs tors. theta energy: -32.478 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: 8, replica: 5 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -471.369802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.369802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.369802 (E_RNA) where: Base-Base interactions energy: -277.820 where: short stacking energy: -133.042 Base-Backbone interact. energy: -0.962 local terms energy: -192.587756 where: bonds (distance) C4'-P energy: -44.888 bonds (distance) P-C4' energy: -37.145 flat angles C4'-P-C4' energy: -51.511 flat angles P-C4'-P energy: -44.685 tors. eta vs tors. theta energy: -14.359 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: 9, replica: 2 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -322.339987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.339987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.339987 (E_RNA) where: Base-Base interactions energy: -154.463 where: short stacking energy: -111.807 Base-Backbone interact. energy: 0.104 local terms energy: -167.980983 where: bonds (distance) C4'-P energy: -51.358 bonds (distance) P-C4' energy: -53.529 flat angles C4'-P-C4' energy: -38.343 flat angles P-C4'-P energy: -31.812 tors. eta vs tors. theta energy: 7.060 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: 10, replica: 7 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -292.654803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.654803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.654803 (E_RNA) where: Base-Base interactions energy: -158.086 where: short stacking energy: -71.274 Base-Backbone interact. energy: -0.451 local terms energy: -134.117827 where: bonds (distance) C4'-P energy: -37.652 bonds (distance) P-C4' energy: -49.989 flat angles C4'-P-C4' energy: -44.213 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: 25.050 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: 1, replica: 9 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1006.544233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.544233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.544233 (E_RNA) where: Base-Base interactions energy: -677.924 where: short stacking energy: -279.381 Base-Backbone interact. energy: -2.339 local terms energy: -326.281221 where: bonds (distance) C4'-P energy: -62.649 bonds (distance) P-C4' energy: -61.839 flat angles C4'-P-C4' energy: -69.500 flat angles P-C4'-P energy: -53.337 tors. eta vs tors. theta energy: -78.956 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: 2, replica: 1 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -949.748574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.748574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.748574 (E_RNA) where: Base-Base interactions energy: -619.914 where: short stacking energy: -298.808 Base-Backbone interact. energy: -3.378 local terms energy: -326.455838 where: bonds (distance) C4'-P energy: -61.575 bonds (distance) P-C4' energy: -66.818 flat angles C4'-P-C4' energy: -68.800 flat angles P-C4'-P energy: -42.914 tors. eta vs tors. theta energy: -86.348 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: 3, replica: 6 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -949.279732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.279732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.279732 (E_RNA) where: Base-Base interactions energy: -640.861 where: short stacking energy: -298.569 Base-Backbone interact. energy: -3.382 local terms energy: -305.036388 where: bonds (distance) C4'-P energy: -45.401 bonds (distance) P-C4' energy: -57.792 flat angles C4'-P-C4' energy: -71.792 flat angles P-C4'-P energy: -42.291 tors. eta vs tors. theta energy: -87.760 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: 4, replica: 8 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -821.258082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.258082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.258082 (E_RNA) where: Base-Base interactions energy: -550.593 where: short stacking energy: -222.655 Base-Backbone interact. energy: -0.553 local terms energy: -270.111998 where: bonds (distance) C4'-P energy: -56.961 bonds (distance) P-C4' energy: -61.462 flat angles C4'-P-C4' energy: -51.580 flat angles P-C4'-P energy: -42.283 tors. eta vs tors. theta energy: -57.827 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: 3 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -788.689169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.689169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.689169 (E_RNA) where: Base-Base interactions energy: -509.651 where: short stacking energy: -257.344 Base-Backbone interact. energy: 2.784 local terms energy: -281.821620 where: bonds (distance) C4'-P energy: -49.531 bonds (distance) P-C4' energy: -58.951 flat angles C4'-P-C4' energy: -65.647 flat angles P-C4'-P energy: -43.161 tors. eta vs tors. theta energy: -64.532 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: 6, replica: 10 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -663.128963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.128963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.128963 (E_RNA) where: Base-Base interactions energy: -410.083 where: short stacking energy: -185.985 Base-Backbone interact. energy: -1.269 local terms energy: -251.776663 where: bonds (distance) C4'-P energy: -60.493 bonds (distance) P-C4' energy: -58.961 flat angles C4'-P-C4' energy: -52.611 flat angles P-C4'-P energy: -45.282 tors. eta vs tors. theta energy: -34.430 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: 7, replica: 4 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -678.609005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.609005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.609005 (E_RNA) where: Base-Base interactions energy: -432.383 where: short stacking energy: -203.752 Base-Backbone interact. energy: -1.051 local terms energy: -245.174781 where: bonds (distance) C4'-P energy: -51.756 bonds (distance) P-C4' energy: -51.899 flat angles C4'-P-C4' energy: -60.205 flat angles P-C4'-P energy: -31.808 tors. eta vs tors. theta energy: -49.507 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: 5 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -418.484005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.484005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.484005 (E_RNA) where: Base-Base interactions energy: -232.779 where: short stacking energy: -129.432 Base-Backbone interact. energy: 0.183 local terms energy: -185.888366 where: bonds (distance) C4'-P energy: -39.698 bonds (distance) P-C4' energy: -53.282 flat angles C4'-P-C4' energy: -55.380 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -11.000 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: 9, replica: 2 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -272.881038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.881038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.881038 (E_RNA) where: Base-Base interactions energy: -96.249 where: short stacking energy: -86.813 Base-Backbone interact. energy: 3.565 local terms energy: -180.196338 where: bonds (distance) C4'-P energy: -41.769 bonds (distance) P-C4' energy: -53.301 flat angles C4'-P-C4' energy: -52.057 flat angles P-C4'-P energy: -30.737 tors. eta vs tors. theta energy: -2.332 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: 7 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -327.555608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.555608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.555608 (E_RNA) where: Base-Base interactions energy: -139.447 where: short stacking energy: -97.594 Base-Backbone interact. energy: -0.404 local terms energy: -187.704346 where: bonds (distance) C4'-P energy: -60.184 bonds (distance) P-C4' energy: -49.499 flat angles C4'-P-C4' energy: -51.238 flat angles P-C4'-P energy: -28.998 tors. eta vs tors. theta energy: 2.214 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: 1, replica: 9 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1004.136126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.136126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.136126 (E_RNA) where: Base-Base interactions energy: -681.931 where: short stacking energy: -296.896 Base-Backbone interact. energy: -0.697 local terms energy: -321.507808 where: bonds (distance) C4'-P energy: -65.922 bonds (distance) P-C4' energy: -67.206 flat angles C4'-P-C4' energy: -64.698 flat angles P-C4'-P energy: -44.256 tors. eta vs tors. theta energy: -79.426 Dist. restrs. and SS energy: 0.000 (S_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: 236 Temperature: 0.950000 Total energy: -940.506737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.506737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.506737 (E_RNA) where: Base-Base interactions energy: -634.879 where: short stacking energy: -282.241 Base-Backbone interact. energy: -1.805 local terms energy: -303.822413 where: bonds (distance) C4'-P energy: -55.791 bonds (distance) P-C4' energy: -60.675 flat angles C4'-P-C4' energy: -65.317 flat angles P-C4'-P energy: -44.244 tors. eta vs tors. theta energy: -77.795 Dist. restrs. and SS energy: 0.000 (S_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: -912.616304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.616304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.616304 (E_RNA) where: Base-Base interactions energy: -624.346 where: short stacking energy: -284.428 Base-Backbone interact. energy: -0.438 local terms energy: -287.832340 where: bonds (distance) C4'-P energy: -52.768 bonds (distance) P-C4' energy: -52.506 flat angles C4'-P-C4' energy: -62.523 flat angles P-C4'-P energy: -34.352 tors. eta vs tors. theta energy: -85.682 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: 4, replica: 8 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -848.615891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.615891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.615891 (E_RNA) where: Base-Base interactions energy: -556.659 where: short stacking energy: -235.403 Base-Backbone interact. energy: 0.285 local terms energy: -292.241610 where: bonds (distance) C4'-P energy: -63.813 bonds (distance) P-C4' energy: -72.530 flat angles C4'-P-C4' energy: -61.160 flat angles P-C4'-P energy: -32.037 tors. eta vs tors. theta energy: -62.702 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: 5, replica: 3 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -741.798046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.798046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.798046 (E_RNA) where: Base-Base interactions energy: -481.646 where: short stacking energy: -235.117 Base-Backbone interact. energy: -0.803 local terms energy: -259.349063 where: bonds (distance) C4'-P energy: -52.624 bonds (distance) P-C4' energy: -59.263 flat angles C4'-P-C4' energy: -63.025 flat angles P-C4'-P energy: -32.916 tors. eta vs tors. theta energy: -51.520 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: 6, replica: 10 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -665.495136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.495136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.495136 (E_RNA) where: Base-Base interactions energy: -435.405 where: short stacking energy: -197.023 Base-Backbone interact. energy: -2.001 local terms energy: -228.088659 where: bonds (distance) C4'-P energy: -50.943 bonds (distance) P-C4' energy: -46.491 flat angles C4'-P-C4' energy: -55.011 flat angles P-C4'-P energy: -35.510 tors. eta vs tors. theta energy: -40.135 Dist. restrs. and SS energy: 0.000 (S_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: 236 Temperature: 1.200000 Total energy: -663.937382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.937382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.937382 (E_RNA) where: Base-Base interactions energy: -432.974 where: short stacking energy: -217.003 Base-Backbone interact. energy: -1.752 local terms energy: -229.211522 where: bonds (distance) C4'-P energy: -47.498 bonds (distance) P-C4' energy: -51.528 flat angles C4'-P-C4' energy: -50.823 flat angles P-C4'-P energy: -34.825 tors. eta vs tors. theta energy: -44.537 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: 8, replica: 5 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -408.203087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.203087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.203087 (E_RNA) where: Base-Base interactions energy: -204.608 where: short stacking energy: -126.176 Base-Backbone interact. energy: -0.799 local terms energy: -202.796080 where: bonds (distance) C4'-P energy: -41.012 bonds (distance) P-C4' energy: -64.828 flat angles C4'-P-C4' energy: -56.703 flat angles P-C4'-P energy: -33.096 tors. eta vs tors. theta energy: -7.158 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: 9, replica: 7 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -295.775606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.775606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.775606 (E_RNA) where: Base-Base interactions energy: -140.906 where: short stacking energy: -79.620 Base-Backbone interact. energy: -2.013 local terms energy: -152.856993 where: bonds (distance) C4'-P energy: -45.838 bonds (distance) P-C4' energy: -53.835 flat angles C4'-P-C4' energy: -35.626 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: 3.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -267.226497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.226497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.226497 (E_RNA) where: Base-Base interactions energy: -103.420 where: short stacking energy: -78.056 Base-Backbone interact. energy: -1.203 local terms energy: -162.603091 where: bonds (distance) C4'-P energy: -53.657 bonds (distance) P-C4' energy: -53.410 flat angles C4'-P-C4' energy: -38.522 flat angles P-C4'-P energy: -31.274 tors. eta vs tors. theta energy: 14.260 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: 9 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -994.499624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.499624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.499624 (E_RNA) where: Base-Base interactions energy: -678.231 where: short stacking energy: -301.799 Base-Backbone interact. energy: -0.261 local terms energy: -316.007571 where: bonds (distance) C4'-P energy: -52.294 bonds (distance) P-C4' energy: -67.725 flat angles C4'-P-C4' energy: -68.006 flat angles P-C4'-P energy: -47.246 tors. eta vs tors. theta energy: -80.738 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: 2, replica: 1 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -943.340455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.340455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.340455 (E_RNA) where: Base-Base interactions energy: -632.898 where: short stacking energy: -301.578 Base-Backbone interact. energy: -0.865 local terms energy: -309.577378 where: bonds (distance) C4'-P energy: -57.014 bonds (distance) P-C4' energy: -53.258 flat angles C4'-P-C4' energy: -70.207 flat angles P-C4'-P energy: -42.827 tors. eta vs tors. theta energy: -86.272 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: 3, replica: 6 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -933.978526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.978526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.978526 (E_RNA) where: Base-Base interactions energy: -622.920 where: short stacking energy: -290.366 Base-Backbone interact. energy: -0.558 local terms energy: -310.501087 where: bonds (distance) C4'-P energy: -57.362 bonds (distance) P-C4' energy: -55.572 flat angles C4'-P-C4' energy: -67.862 flat angles P-C4'-P energy: -42.961 tors. eta vs tors. theta energy: -86.743 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: 4, replica: 8 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -831.469690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.469690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.469690 (E_RNA) where: Base-Base interactions energy: -548.670 where: short stacking energy: -220.499 Base-Backbone interact. energy: 1.912 local terms energy: -284.712060 where: bonds (distance) C4'-P energy: -59.022 bonds (distance) P-C4' energy: -62.110 flat angles C4'-P-C4' energy: -68.322 flat angles P-C4'-P energy: -45.744 tors. eta vs tors. theta energy: -49.514 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: 5, replica: 3 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -768.769557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.769557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.769557 (E_RNA) where: Base-Base interactions energy: -502.672 where: short stacking energy: -231.609 Base-Backbone interact. energy: -2.009 local terms energy: -264.087791 where: bonds (distance) C4'-P energy: -53.664 bonds (distance) P-C4' energy: -54.915 flat angles C4'-P-C4' energy: -62.766 flat angles P-C4'-P energy: -30.643 tors. eta vs tors. theta energy: -62.100 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: 6, replica: 10 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -675.123062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.123062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.123062 (E_RNA) where: Base-Base interactions energy: -422.960 where: short stacking energy: -200.422 Base-Backbone interact. energy: -0.300 local terms energy: -251.862641 where: bonds (distance) C4'-P energy: -59.214 bonds (distance) P-C4' energy: -59.472 flat angles C4'-P-C4' energy: -50.019 flat angles P-C4'-P energy: -34.768 tors. eta vs tors. theta energy: -48.390 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: 4 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -686.888935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.888935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.888935 (E_RNA) where: Base-Base interactions energy: -443.082 where: short stacking energy: -214.685 Base-Backbone interact. energy: -1.182 local terms energy: -242.625421 where: bonds (distance) C4'-P energy: -59.141 bonds (distance) P-C4' energy: -45.910 flat angles C4'-P-C4' energy: -61.845 flat angles P-C4'-P energy: -30.821 tors. eta vs tors. theta energy: -44.908 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: 8, replica: 5 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -397.604451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.604451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.604451 (E_RNA) where: Base-Base interactions energy: -183.245 where: short stacking energy: -117.370 Base-Backbone interact. energy: -0.518 local terms energy: -213.842099 where: bonds (distance) C4'-P energy: -58.265 bonds (distance) P-C4' energy: -54.625 flat angles C4'-P-C4' energy: -55.005 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -20.921 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: 7 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -278.602523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.602523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.602523 (E_RNA) where: Base-Base interactions energy: -114.256 where: short stacking energy: -99.584 Base-Backbone interact. energy: -0.060 local terms energy: -164.286135 where: bonds (distance) C4'-P energy: -47.485 bonds (distance) P-C4' energy: -56.691 flat angles C4'-P-C4' energy: -46.444 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: 12.727 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: 2 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -282.179044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.179044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.179044 (E_RNA) where: Base-Base interactions energy: -100.864 where: short stacking energy: -90.493 Base-Backbone interact. energy: 0.322 local terms energy: -181.636945 where: bonds (distance) C4'-P energy: -61.618 bonds (distance) P-C4' energy: -49.367 flat angles C4'-P-C4' energy: -39.301 flat angles P-C4'-P energy: -28.144 tors. eta vs tors. theta energy: -3.206 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: 1, replica: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -972.174896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.174896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.174896 (E_RNA) where: Base-Base interactions energy: -650.494 where: short stacking energy: -298.684 Base-Backbone interact. energy: 1.495 local terms energy: -323.175372 where: bonds (distance) C4'-P energy: -62.080 bonds (distance) P-C4' energy: -63.817 flat angles C4'-P-C4' energy: -68.528 flat angles P-C4'-P energy: -47.817 tors. eta vs tors. theta energy: -80.934 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: 9 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -985.771327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.771327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.771327 (E_RNA) where: Base-Base interactions energy: -679.567 where: short stacking energy: -285.682 Base-Backbone interact. energy: -0.093 local terms energy: -306.111810 where: bonds (distance) C4'-P energy: -60.979 bonds (distance) P-C4' energy: -59.789 flat angles C4'-P-C4' energy: -65.626 flat angles P-C4'-P energy: -47.125 tors. eta vs tors. theta energy: -72.593 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: 6 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -954.482324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.482324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.482324 (E_RNA) where: Base-Base interactions energy: -635.048 where: short stacking energy: -291.667 Base-Backbone interact. energy: -5.114 local terms energy: -314.320382 where: bonds (distance) C4'-P energy: -61.224 bonds (distance) P-C4' energy: -59.588 flat angles C4'-P-C4' energy: -69.942 flat angles P-C4'-P energy: -36.740 tors. eta vs tors. theta energy: -86.826 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: 4, replica: 8 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -847.401329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.401329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.401329 (E_RNA) where: Base-Base interactions energy: -561.418 where: short stacking energy: -240.722 Base-Backbone interact. energy: -2.187 local terms energy: -283.796793 where: bonds (distance) C4'-P energy: -56.825 bonds (distance) P-C4' energy: -54.957 flat angles C4'-P-C4' energy: -68.076 flat angles P-C4'-P energy: -42.357 tors. eta vs tors. theta energy: -61.581 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: 5, replica: 3 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -733.092899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.092899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.092899 (E_RNA) where: Base-Base interactions energy: -458.325 where: short stacking energy: -225.908 Base-Backbone interact. energy: 0.359 local terms energy: -275.127369 where: bonds (distance) C4'-P energy: -57.596 bonds (distance) P-C4' energy: -58.433 flat angles C4'-P-C4' energy: -56.397 flat angles P-C4'-P energy: -44.991 tors. eta vs tors. theta energy: -57.710 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: 10 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -658.497725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.497725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.497725 (E_RNA) where: Base-Base interactions energy: -406.829 where: short stacking energy: -189.504 Base-Backbone interact. energy: -1.094 local terms energy: -250.574487 where: bonds (distance) C4'-P energy: -62.201 bonds (distance) P-C4' energy: -51.655 flat angles C4'-P-C4' energy: -49.732 flat angles P-C4'-P energy: -38.653 tors. eta vs tors. theta energy: -48.334 Dist. restrs. and SS energy: 0.000 (S_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: 238 Temperature: 1.200000 Total energy: -665.957813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.957813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.957813 (E_RNA) where: Base-Base interactions energy: -421.957 where: short stacking energy: -201.909 Base-Backbone interact. energy: 2.693 local terms energy: -246.694132 where: bonds (distance) C4'-P energy: -54.787 bonds (distance) P-C4' energy: -61.004 flat angles C4'-P-C4' energy: -57.437 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -48.022 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: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -426.596410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.596410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.596410 (E_RNA) where: Base-Base interactions energy: -211.326 where: short stacking energy: -127.481 Base-Backbone interact. energy: -1.663 local terms energy: -213.607572 where: bonds (distance) C4'-P energy: -53.860 bonds (distance) P-C4' energy: -56.853 flat angles C4'-P-C4' energy: -48.463 flat angles P-C4'-P energy: -33.912 tors. eta vs tors. theta energy: -20.519 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: 2 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -288.937199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.937199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.937199 (E_RNA) where: Base-Base interactions energy: -140.207 where: short stacking energy: -110.564 Base-Backbone interact. energy: -1.391 local terms energy: -147.339249 where: bonds (distance) C4'-P energy: -39.837 bonds (distance) P-C4' energy: -49.805 flat angles C4'-P-C4' energy: -38.257 flat angles P-C4'-P energy: -10.083 tors. eta vs tors. theta energy: -9.358 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: 10, replica: 7 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -270.774565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.774565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.774565 (E_RNA) where: Base-Base interactions energy: -97.961 where: short stacking energy: -81.693 Base-Backbone interact. energy: -0.182 local terms energy: -172.631276 where: bonds (distance) C4'-P energy: -43.590 bonds (distance) P-C4' energy: -48.694 flat angles C4'-P-C4' energy: -55.653 flat angles P-C4'-P energy: -26.312 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: 1, replica: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -972.470803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.470803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.470803 (E_RNA) where: Base-Base interactions energy: -654.099 where: short stacking energy: -300.225 Base-Backbone interact. energy: -0.889 local terms energy: -317.483530 where: bonds (distance) C4'-P energy: -61.971 bonds (distance) P-C4' energy: -62.585 flat angles C4'-P-C4' energy: -65.620 flat angles P-C4'-P energy: -42.624 tors. eta vs tors. theta energy: -84.683 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: 2, replica: 9 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -984.912699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.912699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.912699 (E_RNA) where: Base-Base interactions energy: -675.905 where: short stacking energy: -301.694 Base-Backbone interact. energy: -1.151 local terms energy: -307.856890 where: bonds (distance) C4'-P energy: -57.636 bonds (distance) P-C4' energy: -56.399 flat angles C4'-P-C4' energy: -69.679 flat angles P-C4'-P energy: -47.963 tors. eta vs tors. theta energy: -76.181 Dist. restrs. and SS energy: 0.000 (S_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: 239 Temperature: 1.000000 Total energy: -948.727388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.727388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.727388 (E_RNA) where: Base-Base interactions energy: -637.585 where: short stacking energy: -272.281 Base-Backbone interact. energy: -0.789 local terms energy: -310.352925 where: bonds (distance) C4'-P energy: -57.029 bonds (distance) P-C4' energy: -61.050 flat angles C4'-P-C4' energy: -67.455 flat angles P-C4'-P energy: -34.699 tors. eta vs tors. theta energy: -90.120 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: 4, replica: 8 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -816.749187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.749187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.749187 (E_RNA) where: Base-Base interactions energy: -546.054 where: short stacking energy: -217.396 Base-Backbone interact. energy: 1.226 local terms energy: -271.920749 where: bonds (distance) C4'-P energy: -60.578 bonds (distance) P-C4' energy: -62.328 flat angles C4'-P-C4' energy: -61.699 flat angles P-C4'-P energy: -40.596 tors. eta vs tors. theta energy: -46.719 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: 5, replica: 3 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -738.284493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.284493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.284493 (E_RNA) where: Base-Base interactions energy: -468.576 where: short stacking energy: -242.868 Base-Backbone interact. energy: -0.268 local terms energy: -269.440729 where: bonds (distance) C4'-P energy: -49.542 bonds (distance) P-C4' energy: -59.683 flat angles C4'-P-C4' energy: -58.265 flat angles P-C4'-P energy: -37.333 tors. eta vs tors. theta energy: -64.618 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: 6, replica: 4 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -615.477988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.477988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.477988 (E_RNA) where: Base-Base interactions energy: -382.256 where: short stacking energy: -177.454 Base-Backbone interact. energy: 0.551 local terms energy: -233.773553 where: bonds (distance) C4'-P energy: -52.014 bonds (distance) P-C4' energy: -57.954 flat angles C4'-P-C4' energy: -57.195 flat angles P-C4'-P energy: -29.367 tors. eta vs tors. theta energy: -37.243 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: 7, replica: 10 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -633.074148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.074148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.074148 (E_RNA) where: Base-Base interactions energy: -412.930 where: short stacking energy: -196.704 Base-Backbone interact. energy: 1.331 local terms energy: -221.474668 where: bonds (distance) C4'-P energy: -53.153 bonds (distance) P-C4' energy: -46.275 flat angles C4'-P-C4' energy: -54.309 flat angles P-C4'-P energy: -32.635 tors. eta vs tors. theta energy: -35.103 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: 8, replica: 5 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -435.252358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.252358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.252358 (E_RNA) where: Base-Base interactions energy: -230.897 where: short stacking energy: -112.805 Base-Backbone interact. energy: 0.071 local terms energy: -204.426761 where: bonds (distance) C4'-P energy: -48.815 bonds (distance) P-C4' energy: -64.323 flat angles C4'-P-C4' energy: -51.666 flat angles P-C4'-P energy: -28.279 tors. eta vs tors. theta energy: -11.344 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: 9, replica: 2 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -278.907101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.907101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.907101 (E_RNA) where: Base-Base interactions energy: -107.521 where: short stacking energy: -81.310 Base-Backbone interact. energy: -0.606 local terms energy: -170.779551 where: bonds (distance) C4'-P energy: -45.836 bonds (distance) P-C4' energy: -42.776 flat angles C4'-P-C4' energy: -51.520 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -4.527 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: 10, replica: 7 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -265.510353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.510353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.510353 (E_RNA) where: Base-Base interactions energy: -113.020 where: short stacking energy: -64.317 Base-Backbone interact. energy: 1.372 local terms energy: -153.863028 where: bonds (distance) C4'-P energy: -56.947 bonds (distance) P-C4' energy: -47.290 flat angles C4'-P-C4' energy: -44.399 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: 10.590 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: 1, replica: 9 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -999.000268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.000268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.000268 (E_RNA) where: Base-Base interactions energy: -687.671 where: short stacking energy: -296.829 Base-Backbone interact. energy: -2.528 local terms energy: -308.801738 where: bonds (distance) C4'-P energy: -53.053 bonds (distance) P-C4' energy: -59.837 flat angles C4'-P-C4' energy: -65.920 flat angles P-C4'-P energy: -54.122 tors. eta vs tors. theta energy: -75.869 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: 1 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -960.419223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.419223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.419223 (E_RNA) where: Base-Base interactions energy: -629.577 where: short stacking energy: -296.875 Base-Backbone interact. energy: -1.836 local terms energy: -329.006235 where: bonds (distance) C4'-P energy: -60.711 bonds (distance) P-C4' energy: -66.480 flat angles C4'-P-C4' energy: -66.278 flat angles P-C4'-P energy: -46.707 tors. eta vs tors. theta energy: -88.830 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: 3, replica: 6 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -961.969805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.969805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.969805 (E_RNA) where: Base-Base interactions energy: -643.672 where: short stacking energy: -286.206 Base-Backbone interact. energy: -1.178 local terms energy: -317.120041 where: bonds (distance) C4'-P energy: -66.200 bonds (distance) P-C4' energy: -55.842 flat angles C4'-P-C4' energy: -64.964 flat angles P-C4'-P energy: -42.692 tors. eta vs tors. theta energy: -87.422 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: 4, replica: 8 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -829.266776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.266776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.266776 (E_RNA) where: Base-Base interactions energy: -563.416 where: short stacking energy: -221.117 Base-Backbone interact. energy: -2.348 local terms energy: -263.502444 where: bonds (distance) C4'-P energy: -61.939 bonds (distance) P-C4' energy: -50.649 flat angles C4'-P-C4' energy: -57.543 flat angles P-C4'-P energy: -40.994 tors. eta vs tors. theta energy: -52.378 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: 5, replica: 3 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -723.945888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.945888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.945888 (E_RNA) where: Base-Base interactions energy: -456.331 where: short stacking energy: -231.133 Base-Backbone interact. energy: 0.804 local terms energy: -268.418721 where: bonds (distance) C4'-P energy: -57.947 bonds (distance) P-C4' energy: -54.860 flat angles C4'-P-C4' energy: -52.021 flat angles P-C4'-P energy: -50.376 tors. eta vs tors. theta energy: -53.215 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: 6, replica: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -568.109894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.109894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.109894 (E_RNA) where: Base-Base interactions energy: -339.984 where: short stacking energy: -174.401 Base-Backbone interact. energy: -0.124 local terms energy: -228.001896 where: bonds (distance) C4'-P energy: -54.718 bonds (distance) P-C4' energy: -63.025 flat angles C4'-P-C4' energy: -44.606 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -41.424 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: 7, replica: 10 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -638.025692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.025692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.025692 (E_RNA) where: Base-Base interactions energy: -424.673 where: short stacking energy: -160.068 Base-Backbone interact. energy: -2.835 local terms energy: -210.517815 where: bonds (distance) C4'-P energy: -45.678 bonds (distance) P-C4' energy: -56.084 flat angles C4'-P-C4' energy: -52.302 flat angles P-C4'-P energy: -31.950 tors. eta vs tors. theta energy: -24.505 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: 8, replica: 5 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -454.749201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.749201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.749201 (E_RNA) where: Base-Base interactions energy: -234.201 where: short stacking energy: -135.450 Base-Backbone interact. energy: -0.185 local terms energy: -220.362892 where: bonds (distance) C4'-P energy: -47.001 bonds (distance) P-C4' energy: -68.713 flat angles C4'-P-C4' energy: -48.385 flat angles P-C4'-P energy: -33.153 tors. eta vs tors. theta energy: -23.111 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: 9, replica: 7 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -282.786148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.786148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.786148 (E_RNA) where: Base-Base interactions energy: -99.156 where: short stacking energy: -91.644 Base-Backbone interact. energy: -0.409 local terms energy: -183.220632 where: bonds (distance) C4'-P energy: -57.482 bonds (distance) P-C4' energy: -47.604 flat angles C4'-P-C4' energy: -43.431 flat angles P-C4'-P energy: -33.045 tors. eta vs tors. theta energy: -1.658 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: 10, replica: 2 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -239.327652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.327652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.327652 (E_RNA) where: Base-Base interactions energy: -75.917 where: short stacking energy: -66.840 Base-Backbone interact. energy: 0.640 local terms energy: -164.050714 where: bonds (distance) C4'-P energy: -42.332 bonds (distance) P-C4' energy: -58.030 flat angles C4'-P-C4' energy: -43.388 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: 5.504 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: 1, replica: 9 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -1002.162245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.162245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.162245 (E_RNA) where: Base-Base interactions energy: -679.223 where: short stacking energy: -273.647 Base-Backbone interact. energy: -1.432 local terms energy: -321.506942 where: bonds (distance) C4'-P energy: -61.119 bonds (distance) P-C4' energy: -60.958 flat angles C4'-P-C4' energy: -68.891 flat angles P-C4'-P energy: -48.381 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: 2, replica: 6 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -978.089402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.089402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.089402 (E_RNA) where: Base-Base interactions energy: -661.607 where: short stacking energy: -291.556 Base-Backbone interact. energy: -1.216 local terms energy: -315.265972 where: bonds (distance) C4'-P energy: -49.838 bonds (distance) P-C4' energy: -65.406 flat angles C4'-P-C4' energy: -68.520 flat angles P-C4'-P energy: -40.209 tors. eta vs tors. theta energy: -91.294 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: 3, replica: 1 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -950.995669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.995669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.995669 (E_RNA) where: Base-Base interactions energy: -635.667 where: short stacking energy: -297.683 Base-Backbone interact. energy: -0.216 local terms energy: -315.111797 where: bonds (distance) C4'-P energy: -65.430 bonds (distance) P-C4' energy: -57.488 flat angles C4'-P-C4' energy: -61.068 flat angles P-C4'-P energy: -45.496 tors. eta vs tors. theta energy: -85.631 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: 4, replica: 8 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -854.382584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.382584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.382584 (E_RNA) where: Base-Base interactions energy: -582.562 where: short stacking energy: -224.035 Base-Backbone interact. energy: -1.244 local terms energy: -270.577339 where: bonds (distance) C4'-P energy: -47.017 bonds (distance) P-C4' energy: -64.987 flat angles C4'-P-C4' energy: -55.366 flat angles P-C4'-P energy: -41.624 tors. eta vs tors. theta energy: -61.584 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: 3 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -749.096386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.096386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.096386 (E_RNA) where: Base-Base interactions energy: -487.095 where: short stacking energy: -207.317 Base-Backbone interact. energy: -1.270 local terms energy: -260.731429 where: bonds (distance) C4'-P energy: -53.021 bonds (distance) P-C4' energy: -50.021 flat angles C4'-P-C4' energy: -55.587 flat angles P-C4'-P energy: -46.478 tors. eta vs tors. theta energy: -55.625 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: 10 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -658.317443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.317443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.317443 (E_RNA) where: Base-Base interactions energy: -431.136 where: short stacking energy: -191.026 Base-Backbone interact. energy: 0.194 local terms energy: -227.375391 where: bonds (distance) C4'-P energy: -46.824 bonds (distance) P-C4' energy: -60.479 flat angles C4'-P-C4' energy: -51.827 flat angles P-C4'-P energy: -36.328 tors. eta vs tors. theta energy: -31.917 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: 7, replica: 4 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -556.324276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.324276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.324276 (E_RNA) where: Base-Base interactions energy: -319.756 where: short stacking energy: -149.447 Base-Backbone interact. energy: -0.664 local terms energy: -235.903923 where: bonds (distance) C4'-P energy: -55.609 bonds (distance) P-C4' energy: -55.686 flat angles C4'-P-C4' energy: -51.858 flat angles P-C4'-P energy: -38.919 tors. eta vs tors. theta energy: -33.831 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: 8, replica: 5 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -438.070579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.070579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.070579 (E_RNA) where: Base-Base interactions energy: -234.862 where: short stacking energy: -135.427 Base-Backbone interact. energy: -0.439 local terms energy: -202.769431 where: bonds (distance) C4'-P energy: -48.528 bonds (distance) P-C4' energy: -51.165 flat angles C4'-P-C4' energy: -51.320 flat angles P-C4'-P energy: -29.682 tors. eta vs tors. theta energy: -22.075 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: 9, replica: 7 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -275.431985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.431985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.431985 (E_RNA) where: Base-Base interactions energy: -100.597 where: short stacking energy: -100.897 Base-Backbone interact. energy: -0.296 local terms energy: -174.539041 where: bonds (distance) C4'-P energy: -50.546 bonds (distance) P-C4' energy: -47.481 flat angles C4'-P-C4' energy: -48.270 flat angles P-C4'-P energy: -30.898 tors. eta vs tors. theta energy: 2.656 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: 10, replica: 2 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -254.268520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.268520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.268520 (E_RNA) where: Base-Base interactions energy: -79.173 where: short stacking energy: -63.759 Base-Backbone interact. energy: -1.299 local terms energy: -173.796522 where: bonds (distance) C4'-P energy: -45.499 bonds (distance) P-C4' energy: -61.116 flat angles C4'-P-C4' energy: -37.039 flat angles P-C4'-P energy: -30.260 tors. eta vs tors. theta energy: 0.117 Dist. restrs. and SS energy: 0.000 (S_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: -990.329271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.329271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.329271 (E_RNA) where: Base-Base interactions energy: -668.341 where: short stacking energy: -303.864 Base-Backbone interact. energy: -1.407 local terms energy: -320.580791 where: bonds (distance) C4'-P energy: -64.495 bonds (distance) P-C4' energy: -58.429 flat angles C4'-P-C4' energy: -65.225 flat angles P-C4'-P energy: -52.511 tors. eta vs tors. theta energy: -79.920 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: 2, replica: 6 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -959.856420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.856420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.856420 (E_RNA) where: Base-Base interactions energy: -651.677 where: short stacking energy: -278.039 Base-Backbone interact. energy: -0.404 local terms energy: -307.775365 where: bonds (distance) C4'-P energy: -63.857 bonds (distance) P-C4' energy: -53.126 flat angles C4'-P-C4' energy: -70.340 flat angles P-C4'-P energy: -32.381 tors. eta vs tors. theta energy: -88.071 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: 3, replica: 1 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -928.483093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.483093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.483093 (E_RNA) where: Base-Base interactions energy: -625.460 where: short stacking energy: -279.718 Base-Backbone interact. energy: -2.458 local terms energy: -300.564234 where: bonds (distance) C4'-P energy: -50.592 bonds (distance) P-C4' energy: -60.818 flat angles C4'-P-C4' energy: -66.209 flat angles P-C4'-P energy: -49.769 tors. eta vs tors. theta energy: -73.177 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: 4, replica: 8 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -789.954985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.954985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.954985 (E_RNA) where: Base-Base interactions energy: -537.380 where: short stacking energy: -206.394 Base-Backbone interact. energy: -3.037 local terms energy: -249.537615 where: bonds (distance) C4'-P energy: -62.882 bonds (distance) P-C4' energy: -60.362 flat angles C4'-P-C4' energy: -62.533 flat angles P-C4'-P energy: -29.587 tors. eta vs tors. theta energy: -34.173 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: 5, replica: 3 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -720.624121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.624121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.624121 (E_RNA) where: Base-Base interactions energy: -463.736 where: short stacking energy: -220.469 Base-Backbone interact. energy: -3.076 local terms energy: -253.811395 where: bonds (distance) C4'-P energy: -49.447 bonds (distance) P-C4' energy: -52.925 flat angles C4'-P-C4' energy: -63.458 flat angles P-C4'-P energy: -39.299 tors. eta vs tors. theta energy: -48.681 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: 6, replica: 10 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -656.082309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.082309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.082309 (E_RNA) where: Base-Base interactions energy: -415.056 where: short stacking energy: -190.849 Base-Backbone interact. energy: 4.986 local terms energy: -246.012483 where: bonds (distance) C4'-P energy: -60.254 bonds (distance) P-C4' energy: -52.226 flat angles C4'-P-C4' energy: -55.345 flat angles P-C4'-P energy: -37.109 tors. eta vs tors. theta energy: -41.079 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: 7, replica: 5 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -513.997663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.997663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.997663 (E_RNA) where: Base-Base interactions energy: -316.460 where: short stacking energy: -156.814 Base-Backbone interact. energy: 0.516 local terms energy: -198.053680 where: bonds (distance) C4'-P energy: -56.099 bonds (distance) P-C4' energy: -48.684 flat angles C4'-P-C4' energy: -41.829 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -36.300 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: 242 Temperature: 1.250000 Total energy: -535.351576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.351576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.351576 (E_RNA) where: Base-Base interactions energy: -320.778 where: short stacking energy: -169.386 Base-Backbone interact. energy: 2.834 local terms energy: -217.407908 where: bonds (distance) C4'-P energy: -54.718 bonds (distance) P-C4' energy: -51.662 flat angles C4'-P-C4' energy: -42.604 flat angles P-C4'-P energy: -35.104 tors. eta vs tors. theta energy: -33.320 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: 9, replica: 7 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -272.688474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.688474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.688474 (E_RNA) where: Base-Base interactions energy: -92.509 where: short stacking energy: -83.301 Base-Backbone interact. energy: -1.440 local terms energy: -178.739321 where: bonds (distance) C4'-P energy: -44.300 bonds (distance) P-C4' energy: -52.607 flat angles C4'-P-C4' energy: -52.339 flat angles P-C4'-P energy: -29.520 tors. eta vs tors. theta energy: 0.027 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: 10, replica: 2 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -262.353954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.353954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.353954 (E_RNA) where: Base-Base interactions energy: -107.232 where: short stacking energy: -83.187 Base-Backbone interact. energy: -0.282 local terms energy: -154.840185 where: bonds (distance) C4'-P energy: -45.675 bonds (distance) P-C4' energy: -52.185 flat angles C4'-P-C4' energy: -34.747 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: 1.916 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: 1, replica: 9 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1006.999755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.999755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.999755 (E_RNA) where: Base-Base interactions energy: -683.670 where: short stacking energy: -293.751 Base-Backbone interact. energy: -0.821 local terms energy: -322.509577 where: bonds (distance) C4'-P energy: -62.880 bonds (distance) P-C4' energy: -64.203 flat angles C4'-P-C4' energy: -70.658 flat angles P-C4'-P energy: -42.939 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: 2, replica: 1 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -927.955414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.955414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.955414 (E_RNA) where: Base-Base interactions energy: -615.235 where: short stacking energy: -289.768 Base-Backbone interact. energy: 0.004 local terms energy: -312.724033 where: bonds (distance) C4'-P energy: -64.520 bonds (distance) P-C4' energy: -62.168 flat angles C4'-P-C4' energy: -67.840 flat angles P-C4'-P energy: -44.437 tors. eta vs tors. theta energy: -73.759 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: 3, replica: 6 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -949.460074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.460074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.460074 (E_RNA) where: Base-Base interactions energy: -614.543 where: short stacking energy: -295.287 Base-Backbone interact. energy: -1.445 local terms energy: -333.471339 where: bonds (distance) C4'-P energy: -60.130 bonds (distance) P-C4' energy: -63.764 flat angles C4'-P-C4' energy: -72.863 flat angles P-C4'-P energy: -48.957 tors. eta vs tors. theta energy: -87.757 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: 8 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -843.696352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.696352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.696352 (E_RNA) where: Base-Base interactions energy: -592.212 where: short stacking energy: -224.392 Base-Backbone interact. energy: 1.537 local terms energy: -253.020896 where: bonds (distance) C4'-P energy: -56.713 bonds (distance) P-C4' energy: -49.105 flat angles C4'-P-C4' energy: -60.061 flat angles P-C4'-P energy: -41.854 tors. eta vs tors. theta energy: -45.287 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: 5, replica: 3 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -720.940059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.940059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.940059 (E_RNA) where: Base-Base interactions energy: -459.810 where: short stacking energy: -217.493 Base-Backbone interact. energy: -0.570 local terms energy: -260.559644 where: bonds (distance) C4'-P energy: -50.560 bonds (distance) P-C4' energy: -58.554 flat angles C4'-P-C4' energy: -52.235 flat angles P-C4'-P energy: -44.716 tors. eta vs tors. theta energy: -54.495 Dist. restrs. and SS energy: 0.000 (S_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: 243 Temperature: 1.150000 Total energy: -646.527648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.527648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.527648 (E_RNA) where: Base-Base interactions energy: -419.813 where: short stacking energy: -195.792 Base-Backbone interact. energy: -2.110 local terms energy: -224.604806 where: bonds (distance) C4'-P energy: -47.165 bonds (distance) P-C4' energy: -54.027 flat angles C4'-P-C4' energy: -56.397 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -40.255 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: 7, replica: 5 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -487.002331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.002331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.002331 (E_RNA) where: Base-Base interactions energy: -270.603 where: short stacking energy: -131.448 Base-Backbone interact. energy: -0.579 local terms energy: -215.820245 where: bonds (distance) C4'-P energy: -50.770 bonds (distance) P-C4' energy: -60.948 flat angles C4'-P-C4' energy: -51.801 flat angles P-C4'-P energy: -33.620 tors. eta vs tors. theta energy: -18.682 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: 8, replica: 4 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -486.427168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.427168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.427168 (E_RNA) where: Base-Base interactions energy: -280.878 where: short stacking energy: -166.741 Base-Backbone interact. energy: 1.828 local terms energy: -207.376477 where: bonds (distance) C4'-P energy: -45.185 bonds (distance) P-C4' energy: -46.654 flat angles C4'-P-C4' energy: -57.125 flat angles P-C4'-P energy: -32.576 tors. eta vs tors. theta energy: -25.837 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: 9, replica: 7 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -262.200043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.200043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.200043 (E_RNA) where: Base-Base interactions energy: -112.091 where: short stacking energy: -80.852 Base-Backbone interact. energy: 0.962 local terms energy: -151.070999 where: bonds (distance) C4'-P energy: -50.536 bonds (distance) P-C4' energy: -45.890 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: 1.593 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: 10, replica: 2 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -240.377145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.377145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.377145 (E_RNA) where: Base-Base interactions energy: -76.618 where: short stacking energy: -56.476 Base-Backbone interact. energy: -0.195 local terms energy: -163.563819 where: bonds (distance) C4'-P energy: -41.113 bonds (distance) P-C4' energy: -61.934 flat angles C4'-P-C4' energy: -37.999 flat angles P-C4'-P energy: -30.153 tors. eta vs tors. theta energy: 7.636 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: 1, replica: 9 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1027.171249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.171249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.171249 (E_RNA) where: Base-Base interactions energy: -705.395 where: short stacking energy: -296.702 Base-Backbone interact. energy: -2.082 local terms energy: -319.694948 where: bonds (distance) C4'-P energy: -54.541 bonds (distance) P-C4' energy: -64.354 flat angles C4'-P-C4' energy: -70.649 flat angles P-C4'-P energy: -44.546 tors. eta vs tors. theta energy: -85.605 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: 2, replica: 1 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -923.542985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.542985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.542985 (E_RNA) where: Base-Base interactions energy: -618.248 where: short stacking energy: -265.714 Base-Backbone interact. energy: -0.823 local terms energy: -304.471881 where: bonds (distance) C4'-P energy: -62.223 bonds (distance) P-C4' energy: -61.982 flat angles C4'-P-C4' energy: -68.205 flat angles P-C4'-P energy: -40.095 tors. eta vs tors. theta energy: -71.966 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: 3, replica: 6 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -952.402351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.402351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.402351 (E_RNA) where: Base-Base interactions energy: -632.250 where: short stacking energy: -284.916 Base-Backbone interact. energy: -1.484 local terms energy: -318.667888 where: bonds (distance) C4'-P energy: -55.995 bonds (distance) P-C4' energy: -61.033 flat angles C4'-P-C4' energy: -65.995 flat angles P-C4'-P energy: -46.089 tors. eta vs tors. theta energy: -89.556 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: 8 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -866.388506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.388506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.388506 (E_RNA) where: Base-Base interactions energy: -600.283 where: short stacking energy: -242.551 Base-Backbone interact. energy: -2.183 local terms energy: -263.922596 where: bonds (distance) C4'-P energy: -51.791 bonds (distance) P-C4' energy: -60.678 flat angles C4'-P-C4' energy: -58.150 flat angles P-C4'-P energy: -31.593 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: 5, replica: 3 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -720.070218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.070218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.070218 (E_RNA) where: Base-Base interactions energy: -455.727 where: short stacking energy: -215.007 Base-Backbone interact. energy: 0.687 local terms energy: -265.030476 where: bonds (distance) C4'-P energy: -58.465 bonds (distance) P-C4' energy: -52.950 flat angles C4'-P-C4' energy: -59.792 flat angles P-C4'-P energy: -37.484 tors. eta vs tors. theta energy: -56.339 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: 6, replica: 10 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -663.597623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.597623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.597623 (E_RNA) where: Base-Base interactions energy: -436.286 where: short stacking energy: -194.704 Base-Backbone interact. energy: -1.694 local terms energy: -225.617714 where: bonds (distance) C4'-P energy: -61.250 bonds (distance) P-C4' energy: -48.149 flat angles C4'-P-C4' energy: -43.880 flat angles P-C4'-P energy: -30.322 tors. eta vs tors. theta energy: -42.017 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: 7, replica: 5 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -531.484127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.484127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.484127 (E_RNA) where: Base-Base interactions energy: -308.294 where: short stacking energy: -143.733 Base-Backbone interact. energy: -0.315 local terms energy: -222.874307 where: bonds (distance) C4'-P energy: -44.174 bonds (distance) P-C4' energy: -58.218 flat angles C4'-P-C4' energy: -53.621 flat angles P-C4'-P energy: -35.388 tors. eta vs tors. theta energy: -31.473 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: 244 Temperature: 1.250000 Total energy: -494.258571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.258571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.258571 (E_RNA) where: Base-Base interactions energy: -306.475 where: short stacking energy: -160.595 Base-Backbone interact. energy: -0.939 local terms energy: -186.845269 where: bonds (distance) C4'-P energy: -37.697 bonds (distance) P-C4' energy: -45.797 flat angles C4'-P-C4' energy: -46.658 flat angles P-C4'-P energy: -29.679 tors. eta vs tors. theta energy: -27.015 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: 2 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -287.572299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.572299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.572299 (E_RNA) where: Base-Base interactions energy: -108.693 where: short stacking energy: -91.512 Base-Backbone interact. energy: -1.386 local terms energy: -177.492721 where: bonds (distance) C4'-P energy: -59.614 bonds (distance) P-C4' energy: -62.599 flat angles C4'-P-C4' energy: -35.366 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: 3.318 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: 10, replica: 7 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -262.368934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.368934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.368934 (E_RNA) where: Base-Base interactions energy: -98.518 where: short stacking energy: -80.312 Base-Backbone interact. energy: -1.429 local terms energy: -162.421722 where: bonds (distance) C4'-P energy: -47.184 bonds (distance) P-C4' energy: -45.318 flat angles C4'-P-C4' energy: -41.290 flat angles P-C4'-P energy: -29.137 tors. eta vs tors. theta energy: 0.507 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: 9 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1003.975455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.975455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.975455 (E_RNA) where: Base-Base interactions energy: -697.043 where: short stacking energy: -299.560 Base-Backbone interact. energy: 0.430 local terms energy: -307.362330 where: bonds (distance) C4'-P energy: -59.529 bonds (distance) P-C4' energy: -54.930 flat angles C4'-P-C4' energy: -69.708 flat angles P-C4'-P energy: -45.452 tors. eta vs tors. theta energy: -77.744 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: 6 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -956.822562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.822562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.822562 (E_RNA) where: Base-Base interactions energy: -638.755 where: short stacking energy: -291.378 Base-Backbone interact. energy: -1.027 local terms energy: -317.040642 where: bonds (distance) C4'-P energy: -60.740 bonds (distance) P-C4' energy: -60.916 flat angles C4'-P-C4' energy: -63.716 flat angles P-C4'-P energy: -46.172 tors. eta vs tors. theta energy: -85.497 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: 3, replica: 1 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -878.380972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.380972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.380972 (E_RNA) where: Base-Base interactions energy: -584.689 where: short stacking energy: -243.158 Base-Backbone interact. energy: -3.132 local terms energy: -290.560766 where: bonds (distance) C4'-P energy: -54.770 bonds (distance) P-C4' energy: -62.421 flat angles C4'-P-C4' energy: -62.852 flat angles P-C4'-P energy: -45.337 tors. eta vs tors. theta energy: -65.181 Dist. restrs. and SS energy: 0.000 (S_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: 245 Temperature: 1.050000 Total energy: -848.812683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.812683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.812683 (E_RNA) where: Base-Base interactions energy: -552.205 where: short stacking energy: -224.683 Base-Backbone interact. energy: -0.924 local terms energy: -295.683613 where: bonds (distance) C4'-P energy: -63.505 bonds (distance) P-C4' energy: -61.590 flat angles C4'-P-C4' energy: -61.809 flat angles P-C4'-P energy: -50.956 tors. eta vs tors. theta energy: -57.824 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: 5, replica: 3 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -747.699259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.699259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.699259 (E_RNA) where: Base-Base interactions energy: -494.382 where: short stacking energy: -225.563 Base-Backbone interact. energy: -0.470 local terms energy: -252.846937 where: bonds (distance) C4'-P energy: -46.322 bonds (distance) P-C4' energy: -54.855 flat angles C4'-P-C4' energy: -64.500 flat angles P-C4'-P energy: -31.893 tors. eta vs tors. theta energy: -55.277 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: 6, replica: 10 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -666.513613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.513613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.513613 (E_RNA) where: Base-Base interactions energy: -415.999 where: short stacking energy: -181.670 Base-Backbone interact. energy: -3.138 local terms energy: -247.376821 where: bonds (distance) C4'-P energy: -48.756 bonds (distance) P-C4' energy: -57.433 flat angles C4'-P-C4' energy: -57.030 flat angles P-C4'-P energy: -32.971 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -497.894470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.894470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.894470 (E_RNA) where: Base-Base interactions energy: -289.591 where: short stacking energy: -147.201 Base-Backbone interact. energy: 1.308 local terms energy: -209.611811 where: bonds (distance) C4'-P energy: -67.564 bonds (distance) P-C4' energy: -47.441 flat angles C4'-P-C4' energy: -54.583 flat angles P-C4'-P energy: -27.520 tors. eta vs tors. theta energy: -12.503 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: 245 Temperature: 1.250000 Total energy: -494.942378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.942378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.942378 (E_RNA) where: Base-Base interactions energy: -263.617 where: short stacking energy: -132.302 Base-Backbone interact. energy: -0.829 local terms energy: -230.496897 where: bonds (distance) C4'-P energy: -52.565 bonds (distance) P-C4' energy: -51.923 flat angles C4'-P-C4' energy: -53.760 flat angles P-C4'-P energy: -41.785 tors. eta vs tors. theta energy: -30.463 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: 9, replica: 2 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -303.219810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.219810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.219810 (E_RNA) where: Base-Base interactions energy: -119.173 where: short stacking energy: -85.089 Base-Backbone interact. energy: -1.479 local terms energy: -182.567791 where: bonds (distance) C4'-P energy: -55.824 bonds (distance) P-C4' energy: -42.571 flat angles C4'-P-C4' energy: -47.792 flat angles P-C4'-P energy: -33.002 tors. eta vs tors. theta energy: -3.379 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: 10, replica: 7 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -245.453620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.453620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.453620 (E_RNA) where: Base-Base interactions energy: -106.097 where: short stacking energy: -76.089 Base-Backbone interact. energy: 2.248 local terms energy: -141.604218 where: bonds (distance) C4'-P energy: -40.699 bonds (distance) P-C4' energy: -46.785 flat angles C4'-P-C4' energy: -46.187 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: 13.148 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: 9 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1004.462628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.462628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.462628 (E_RNA) where: Base-Base interactions energy: -702.291 where: short stacking energy: -289.003 Base-Backbone interact. energy: 5.227 local terms energy: -307.398149 where: bonds (distance) C4'-P energy: -58.049 bonds (distance) P-C4' energy: -66.636 flat angles C4'-P-C4' energy: -64.908 flat angles P-C4'-P energy: -47.997 tors. eta vs tors. theta energy: -69.808 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: 2, replica: 6 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -959.833130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.833130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.833130 (E_RNA) where: Base-Base interactions energy: -645.305 where: short stacking energy: -293.330 Base-Backbone interact. energy: 0.456 local terms energy: -314.984118 where: bonds (distance) C4'-P energy: -53.053 bonds (distance) P-C4' energy: -49.932 flat angles C4'-P-C4' energy: -73.681 flat angles P-C4'-P energy: -48.988 tors. eta vs tors. theta energy: -89.330 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: 3, replica: 8 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -908.768301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.768301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.768301 (E_RNA) where: Base-Base interactions energy: -616.034 where: short stacking energy: -260.569 Base-Backbone interact. energy: -2.018 local terms energy: -290.715742 where: bonds (distance) C4'-P energy: -56.791 bonds (distance) P-C4' energy: -68.515 flat angles C4'-P-C4' energy: -53.192 flat angles P-C4'-P energy: -40.207 tors. eta vs tors. theta energy: -72.011 Dist. restrs. and SS energy: 0.000 (S_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: 246 Temperature: 1.050000 Total energy: -839.841127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.841127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.841127 (E_RNA) where: Base-Base interactions energy: -560.023 where: short stacking energy: -254.091 Base-Backbone interact. energy: -0.304 local terms energy: -279.513778 where: bonds (distance) C4'-P energy: -52.095 bonds (distance) P-C4' energy: -60.119 flat angles C4'-P-C4' energy: -66.596 flat angles P-C4'-P energy: -44.227 tors. eta vs tors. theta energy: -56.478 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: 5, replica: 3 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -787.824446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.824446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.824446 (E_RNA) where: Base-Base interactions energy: -518.059 where: short stacking energy: -228.727 Base-Backbone interact. energy: -1.636 local terms energy: -268.129100 where: bonds (distance) C4'-P energy: -42.336 bonds (distance) P-C4' energy: -60.874 flat angles C4'-P-C4' energy: -57.234 flat angles P-C4'-P energy: -42.252 tors. eta vs tors. theta energy: -65.434 Dist. restrs. and SS energy: 0.000 (S_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: 246 Temperature: 1.150000 Total energy: -641.651001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.651001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.651001 (E_RNA) where: Base-Base interactions energy: -403.564 where: short stacking energy: -187.234 Base-Backbone interact. energy: -2.728 local terms energy: -235.359254 where: bonds (distance) C4'-P energy: -54.816 bonds (distance) P-C4' energy: -54.885 flat angles C4'-P-C4' energy: -56.934 flat angles P-C4'-P energy: -33.626 tors. eta vs tors. theta energy: -35.098 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: 4 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -486.743727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.743727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.743727 (E_RNA) where: Base-Base interactions energy: -270.818 where: short stacking energy: -138.661 Base-Backbone interact. energy: -1.041 local terms energy: -214.885226 where: bonds (distance) C4'-P energy: -54.486 bonds (distance) P-C4' energy: -55.690 flat angles C4'-P-C4' energy: -47.748 flat angles P-C4'-P energy: -35.832 tors. eta vs tors. theta energy: -21.130 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: 5 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -447.949773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.949773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.949773 (E_RNA) where: Base-Base interactions energy: -241.223 where: short stacking energy: -120.993 Base-Backbone interact. energy: 0.991 local terms energy: -207.717686 where: bonds (distance) C4'-P energy: -47.832 bonds (distance) P-C4' energy: -60.715 flat angles C4'-P-C4' energy: -56.799 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -17.209 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: 9, replica: 2 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -261.826301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.826301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.826301 (E_RNA) where: Base-Base interactions energy: -115.384 where: short stacking energy: -97.803 Base-Backbone interact. energy: 0.410 local terms energy: -146.852965 where: bonds (distance) C4'-P energy: -45.932 bonds (distance) P-C4' energy: -46.651 flat angles C4'-P-C4' energy: -36.660 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: 6.236 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: 10, replica: 7 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -255.954031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.954031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.954031 (E_RNA) where: Base-Base interactions energy: -96.323 where: short stacking energy: -80.553 Base-Backbone interact. energy: 1.550 local terms energy: -161.180544 where: bonds (distance) C4'-P energy: -62.097 bonds (distance) P-C4' energy: -44.997 flat angles C4'-P-C4' energy: -35.873 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: 2.963 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: 1, replica: 9 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1024.258773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.258773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.258773 (E_RNA) where: Base-Base interactions energy: -714.360 where: short stacking energy: -303.420 Base-Backbone interact. energy: 0.250 local terms energy: -310.148556 where: bonds (distance) C4'-P energy: -62.928 bonds (distance) P-C4' energy: -62.164 flat angles C4'-P-C4' energy: -64.549 flat angles P-C4'-P energy: -41.157 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: 2, replica: 6 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -983.311757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.311757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.311757 (E_RNA) where: Base-Base interactions energy: -655.660 where: short stacking energy: -303.639 Base-Backbone interact. energy: -1.319 local terms energy: -326.333088 where: bonds (distance) C4'-P energy: -60.600 bonds (distance) P-C4' energy: -60.484 flat angles C4'-P-C4' energy: -66.982 flat angles P-C4'-P energy: -52.299 tors. eta vs tors. theta energy: -85.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -895.618566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.618566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.618566 (E_RNA) where: Base-Base interactions energy: -620.078 where: short stacking energy: -267.559 Base-Backbone interact. energy: 1.113 local terms energy: -276.653047 where: bonds (distance) C4'-P energy: -57.892 bonds (distance) P-C4' energy: -58.039 flat angles C4'-P-C4' energy: -48.442 flat angles P-C4'-P energy: -36.031 tors. eta vs tors. theta energy: -76.249 Dist. restrs. and SS energy: 0.000 (S_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: 247 Temperature: 1.050000 Total energy: -836.319753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.319753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.319753 (E_RNA) where: Base-Base interactions energy: -543.618 where: short stacking energy: -257.060 Base-Backbone interact. energy: -0.985 local terms energy: -291.716840 where: bonds (distance) C4'-P energy: -57.264 bonds (distance) P-C4' energy: -56.202 flat angles C4'-P-C4' energy: -64.155 flat angles P-C4'-P energy: -49.290 tors. eta vs tors. theta energy: -64.806 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: 5, replica: 3 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -786.821616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.821616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.821616 (E_RNA) where: Base-Base interactions energy: -510.036 where: short stacking energy: -240.611 Base-Backbone interact. energy: -0.171 local terms energy: -276.613895 where: bonds (distance) C4'-P energy: -51.532 bonds (distance) P-C4' energy: -59.019 flat angles C4'-P-C4' energy: -64.149 flat angles P-C4'-P energy: -38.660 tors. eta vs tors. theta energy: -63.254 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: 10 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -680.072896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.072896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.072896 (E_RNA) where: Base-Base interactions energy: -437.832 where: short stacking energy: -202.169 Base-Backbone interact. energy: 0.366 local terms energy: -242.606713 where: bonds (distance) C4'-P energy: -53.087 bonds (distance) P-C4' energy: -59.860 flat angles C4'-P-C4' energy: -54.559 flat angles P-C4'-P energy: -30.241 tors. eta vs tors. theta energy: -44.859 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: 4 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -516.162708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.162708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.162708 (E_RNA) where: Base-Base interactions energy: -297.266 where: short stacking energy: -167.991 Base-Backbone interact. energy: -1.165 local terms energy: -217.731938 where: bonds (distance) C4'-P energy: -49.712 bonds (distance) P-C4' energy: -53.796 flat angles C4'-P-C4' energy: -50.127 flat angles P-C4'-P energy: -33.504 tors. eta vs tors. theta energy: -30.593 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: 8, replica: 5 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -434.275280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.275280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.275280 (E_RNA) where: Base-Base interactions energy: -217.983 where: short stacking energy: -122.356 Base-Backbone interact. energy: -0.976 local terms energy: -215.315582 where: bonds (distance) C4'-P energy: -54.706 bonds (distance) P-C4' energy: -42.772 flat angles C4'-P-C4' energy: -63.025 flat angles P-C4'-P energy: -32.030 tors. eta vs tors. theta energy: -22.783 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: 2 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -268.100809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.100809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.100809 (E_RNA) where: Base-Base interactions energy: -99.822 where: short stacking energy: -85.433 Base-Backbone interact. energy: -0.513 local terms energy: -167.765913 where: bonds (distance) C4'-P energy: -44.143 bonds (distance) P-C4' energy: -50.395 flat angles C4'-P-C4' energy: -44.866 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -0.905 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: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -259.293701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.293701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.293701 (E_RNA) where: Base-Base interactions energy: -100.893 where: short stacking energy: -77.823 Base-Backbone interact. energy: -0.060 local terms energy: -158.340775 where: bonds (distance) C4'-P energy: -45.196 bonds (distance) P-C4' energy: -52.593 flat angles C4'-P-C4' energy: -35.194 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -1.161 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: 1, replica: 9 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1004.828682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.828682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.828682 (E_RNA) where: Base-Base interactions energy: -693.300 where: short stacking energy: -276.406 Base-Backbone interact. energy: -3.928 local terms energy: -307.600981 where: bonds (distance) C4'-P energy: -56.848 bonds (distance) P-C4' energy: -61.827 flat angles C4'-P-C4' energy: -70.645 flat angles P-C4'-P energy: -36.510 tors. eta vs tors. theta energy: -81.771 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: 2, replica: 6 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -974.757782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.757782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.757782 (E_RNA) where: Base-Base interactions energy: -636.525 where: short stacking energy: -275.863 Base-Backbone interact. energy: -4.910 local terms energy: -333.322462 where: bonds (distance) C4'-P energy: -56.112 bonds (distance) P-C4' energy: -64.606 flat angles C4'-P-C4' energy: -74.369 flat angles P-C4'-P energy: -51.330 tors. eta vs tors. theta energy: -86.905 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: 3, replica: 8 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -910.677971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.677971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.677971 (E_RNA) where: Base-Base interactions energy: -610.958 where: short stacking energy: -270.577 Base-Backbone interact. energy: -1.352 local terms energy: -298.368201 where: bonds (distance) C4'-P energy: -60.331 bonds (distance) P-C4' energy: -65.860 flat angles C4'-P-C4' energy: -60.631 flat angles P-C4'-P energy: -36.578 tors. eta vs tors. theta energy: -74.968 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: 4, replica: 1 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -831.377616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.377616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.377616 (E_RNA) where: Base-Base interactions energy: -551.724 where: short stacking energy: -251.919 Base-Backbone interact. energy: 0.588 local terms energy: -280.241045 where: bonds (distance) C4'-P energy: -49.978 bonds (distance) P-C4' energy: -57.997 flat angles C4'-P-C4' energy: -61.019 flat angles P-C4'-P energy: -48.677 tors. eta vs tors. theta energy: -62.571 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: 3 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -770.289299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.289299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.289299 (E_RNA) where: Base-Base interactions energy: -520.372 where: short stacking energy: -240.498 Base-Backbone interact. energy: -0.572 local terms energy: -249.344725 where: bonds (distance) C4'-P energy: -49.539 bonds (distance) P-C4' energy: -52.880 flat angles C4'-P-C4' energy: -48.096 flat angles P-C4'-P energy: -34.793 tors. eta vs tors. theta energy: -64.036 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: 6, replica: 10 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -717.148351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.148351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.148351 (E_RNA) where: Base-Base interactions energy: -458.189 where: short stacking energy: -193.711 Base-Backbone interact. energy: -1.220 local terms energy: -257.738990 where: bonds (distance) C4'-P energy: -55.728 bonds (distance) P-C4' energy: -54.343 flat angles C4'-P-C4' energy: -61.577 flat angles P-C4'-P energy: -36.459 tors. eta vs tors. theta energy: -49.632 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: 7, replica: 4 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -518.147179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.147179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.147179 (E_RNA) where: Base-Base interactions energy: -313.436 where: short stacking energy: -163.169 Base-Backbone interact. energy: 3.789 local terms energy: -208.500145 where: bonds (distance) C4'-P energy: -47.308 bonds (distance) P-C4' energy: -57.533 flat angles C4'-P-C4' energy: -50.707 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -26.455 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: 8, replica: 5 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -408.991409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.991409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.991409 (E_RNA) where: Base-Base interactions energy: -205.089 where: short stacking energy: -118.966 Base-Backbone interact. energy: 2.304 local terms energy: -206.206395 where: bonds (distance) C4'-P energy: -59.136 bonds (distance) P-C4' energy: -63.575 flat angles C4'-P-C4' energy: -47.376 flat angles P-C4'-P energy: -30.697 tors. eta vs tors. theta energy: -5.422 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: 9, replica: 7 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -268.087125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.087125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.087125 (E_RNA) where: Base-Base interactions energy: -100.136 where: short stacking energy: -81.909 Base-Backbone interact. energy: 0.117 local terms energy: -168.068311 where: bonds (distance) C4'-P energy: -39.937 bonds (distance) P-C4' energy: -60.407 flat angles C4'-P-C4' energy: -37.075 flat angles P-C4'-P energy: -29.294 tors. eta vs tors. theta energy: -1.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -295.466548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.466548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.466548 (E_RNA) where: Base-Base interactions energy: -130.648 where: short stacking energy: -90.880 Base-Backbone interact. energy: -1.463 local terms energy: -163.355753 where: bonds (distance) C4'-P energy: -42.122 bonds (distance) P-C4' energy: -56.062 flat angles C4'-P-C4' energy: -35.015 flat angles P-C4'-P energy: -28.924 tors. eta vs tors. theta energy: -1.232 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: 1, replica: 9 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -999.982350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.982350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.982350 (E_RNA) where: Base-Base interactions energy: -682.192 where: short stacking energy: -281.020 Base-Backbone interact. energy: -1.458 local terms energy: -316.332436 where: bonds (distance) C4'-P energy: -56.854 bonds (distance) P-C4' energy: -65.034 flat angles C4'-P-C4' energy: -65.542 flat angles P-C4'-P energy: -47.507 tors. eta vs tors. theta energy: -81.395 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: 6 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -963.005265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.005265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.005265 (E_RNA) where: Base-Base interactions energy: -640.471 where: short stacking energy: -274.858 Base-Backbone interact. energy: -1.379 local terms energy: -321.154753 where: bonds (distance) C4'-P energy: -63.877 bonds (distance) P-C4' energy: -60.729 flat angles C4'-P-C4' energy: -63.493 flat angles P-C4'-P energy: -46.605 tors. eta vs tors. theta energy: -86.452 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: 8 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -863.202612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.202612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.202612 (E_RNA) where: Base-Base interactions energy: -569.941 where: short stacking energy: -233.867 Base-Backbone interact. energy: -1.322 local terms energy: -291.939646 where: bonds (distance) C4'-P energy: -56.528 bonds (distance) P-C4' energy: -57.928 flat angles C4'-P-C4' energy: -70.894 flat angles P-C4'-P energy: -44.618 tors. eta vs tors. theta energy: -61.972 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: 4, replica: 1 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -838.306564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.306564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.306564 (E_RNA) where: Base-Base interactions energy: -567.286 where: short stacking energy: -248.995 Base-Backbone interact. energy: -1.566 local terms energy: -269.454888 where: bonds (distance) C4'-P energy: -52.951 bonds (distance) P-C4' energy: -55.127 flat angles C4'-P-C4' energy: -57.322 flat angles P-C4'-P energy: -40.513 tors. eta vs tors. theta energy: -63.542 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: 5, replica: 3 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -786.908445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.908445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.908445 (E_RNA) where: Base-Base interactions energy: -511.010 where: short stacking energy: -219.148 Base-Backbone interact. energy: -1.143 local terms energy: -274.755876 where: bonds (distance) C4'-P energy: -58.200 bonds (distance) P-C4' energy: -57.823 flat angles C4'-P-C4' energy: -61.253 flat angles P-C4'-P energy: -36.083 tors. eta vs tors. theta energy: -61.397 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: 6, replica: 10 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -695.266040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.266040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.266040 (E_RNA) where: Base-Base interactions energy: -464.498 where: short stacking energy: -215.011 Base-Backbone interact. energy: 3.846 local terms energy: -234.614344 where: bonds (distance) C4'-P energy: -54.463 bonds (distance) P-C4' energy: -46.144 flat angles C4'-P-C4' energy: -56.177 flat angles P-C4'-P energy: -31.272 tors. eta vs tors. theta energy: -46.559 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: 7, replica: 4 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -560.751851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.751851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.751851 (E_RNA) where: Base-Base interactions energy: -330.998 where: short stacking energy: -143.511 Base-Backbone interact. energy: -1.427 local terms energy: -228.326994 where: bonds (distance) C4'-P energy: -48.465 bonds (distance) P-C4' energy: -58.191 flat angles C4'-P-C4' energy: -59.496 flat angles P-C4'-P energy: -36.462 tors. eta vs tors. theta energy: -25.713 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: 8, replica: 5 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -411.184464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.184464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.184464 (E_RNA) where: Base-Base interactions energy: -238.556 where: short stacking energy: -116.125 Base-Backbone interact. energy: -0.316 local terms energy: -172.312597 where: bonds (distance) C4'-P energy: -50.039 bonds (distance) P-C4' energy: -47.170 flat angles C4'-P-C4' energy: -52.466 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: 0.356 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: 9, replica: 7 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -300.046076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.046076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.046076 (E_RNA) where: Base-Base interactions energy: -126.463 where: short stacking energy: -95.584 Base-Backbone interact. energy: -1.543 local terms energy: -172.040177 where: bonds (distance) C4'-P energy: -56.913 bonds (distance) P-C4' energy: -47.454 flat angles C4'-P-C4' energy: -43.923 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -3.178 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: 10, replica: 2 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -337.420559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.420559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.420559 (E_RNA) where: Base-Base interactions energy: -157.408 where: short stacking energy: -91.477 Base-Backbone interact. energy: 3.657 local terms energy: -183.670050 where: bonds (distance) C4'-P energy: -41.716 bonds (distance) P-C4' energy: -55.242 flat angles C4'-P-C4' energy: -44.971 flat angles P-C4'-P energy: -33.418 tors. eta vs tors. theta energy: -8.323 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: 1, replica: 6 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -994.628790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.628790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.628790 (E_RNA) where: Base-Base interactions energy: -669.496 where: short stacking energy: -288.791 Base-Backbone interact. energy: -1.753 local terms energy: -323.378876 where: bonds (distance) C4'-P energy: -61.206 bonds (distance) P-C4' energy: -65.166 flat angles C4'-P-C4' energy: -61.221 flat angles P-C4'-P energy: -44.082 tors. eta vs tors. theta energy: -91.703 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: 2, replica: 9 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -955.543103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.543103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.543103 (E_RNA) where: Base-Base interactions energy: -651.565 where: short stacking energy: -273.378 Base-Backbone interact. energy: -2.079 local terms energy: -301.899064 where: bonds (distance) C4'-P energy: -55.393 bonds (distance) P-C4' energy: -68.342 flat angles C4'-P-C4' energy: -65.998 flat angles P-C4'-P energy: -39.968 tors. eta vs tors. theta energy: -72.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -886.487965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.487965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.487965 (E_RNA) where: Base-Base interactions energy: -594.811 where: short stacking energy: -249.413 Base-Backbone interact. energy: 0.276 local terms energy: -291.952948 where: bonds (distance) C4'-P energy: -64.257 bonds (distance) P-C4' energy: -63.949 flat angles C4'-P-C4' energy: -64.563 flat angles P-C4'-P energy: -41.711 tors. eta vs tors. theta energy: -57.473 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: 4, replica: 1 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -841.672792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.672792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.672792 (E_RNA) where: Base-Base interactions energy: -565.626 where: short stacking energy: -237.147 Base-Backbone interact. energy: -1.471 local terms energy: -274.576354 where: bonds (distance) C4'-P energy: -54.945 bonds (distance) P-C4' energy: -55.209 flat angles C4'-P-C4' energy: -59.371 flat angles P-C4'-P energy: -41.857 tors. eta vs tors. theta energy: -63.194 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: 5, replica: 3 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -797.752673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.752673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.752673 (E_RNA) where: Base-Base interactions energy: -526.060 where: short stacking energy: -240.968 Base-Backbone interact. energy: -0.542 local terms energy: -271.150173 where: bonds (distance) C4'-P energy: -59.285 bonds (distance) P-C4' energy: -56.505 flat angles C4'-P-C4' energy: -51.455 flat angles P-C4'-P energy: -42.601 tors. eta vs tors. theta energy: -61.305 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: 6, replica: 10 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -700.325364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.325364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.325364 (E_RNA) where: Base-Base interactions energy: -466.610 where: short stacking energy: -197.513 Base-Backbone interact. energy: -0.232 local terms energy: -233.483046 where: bonds (distance) C4'-P energy: -58.549 bonds (distance) P-C4' energy: -55.475 flat angles C4'-P-C4' energy: -41.586 flat angles P-C4'-P energy: -33.300 tors. eta vs tors. theta energy: -44.574 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: 7, replica: 4 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -595.745167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.745167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.745167 (E_RNA) where: Base-Base interactions energy: -380.434 where: short stacking energy: -185.769 Base-Backbone interact. energy: 2.643 local terms energy: -217.953563 where: bonds (distance) C4'-P energy: -53.301 bonds (distance) P-C4' energy: -58.787 flat angles C4'-P-C4' energy: -43.975 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -34.743 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: 5 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -405.824429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.824429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.824429 (E_RNA) where: Base-Base interactions energy: -194.046 where: short stacking energy: -96.663 Base-Backbone interact. energy: -0.455 local terms energy: -211.323522 where: bonds (distance) C4'-P energy: -65.936 bonds (distance) P-C4' energy: -61.089 flat angles C4'-P-C4' energy: -40.787 flat angles P-C4'-P energy: -36.431 tors. eta vs tors. theta energy: -7.079 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: 9, replica: 2 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -359.914260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.914260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.914260 (E_RNA) where: Base-Base interactions energy: -173.552 where: short stacking energy: -85.470 Base-Backbone interact. energy: 1.273 local terms energy: -187.635577 where: bonds (distance) C4'-P energy: -54.369 bonds (distance) P-C4' energy: -52.722 flat angles C4'-P-C4' energy: -48.835 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -7.114 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: 10, replica: 7 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -290.297162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.297162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.297162 (E_RNA) where: Base-Base interactions energy: -111.555 where: short stacking energy: -66.754 Base-Backbone interact. energy: 0.843 local terms energy: -179.584745 where: bonds (distance) C4'-P energy: -54.665 bonds (distance) P-C4' energy: -65.684 flat angles C4'-P-C4' energy: -48.960 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: 13.517 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: 1, replica: 6 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1007.595006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.595006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.595006 (E_RNA) where: Base-Base interactions energy: -683.036 where: short stacking energy: -303.490 Base-Backbone interact. energy: -1.081 local terms energy: -323.477850 where: bonds (distance) C4'-P energy: -56.818 bonds (distance) P-C4' energy: -59.286 flat angles C4'-P-C4' energy: -68.513 flat angles P-C4'-P energy: -45.281 tors. eta vs tors. theta energy: -93.580 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: 2, replica: 9 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -946.796244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.796244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.796244 (E_RNA) where: Base-Base interactions energy: -646.841 where: short stacking energy: -263.379 Base-Backbone interact. energy: -1.211 local terms energy: -298.744542 where: bonds (distance) C4'-P energy: -55.196 bonds (distance) P-C4' energy: -69.042 flat angles C4'-P-C4' energy: -63.013 flat angles P-C4'-P energy: -41.784 tors. eta vs tors. theta energy: -69.710 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: 3, replica: 8 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -894.729951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.729951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.729951 (E_RNA) where: Base-Base interactions energy: -617.612 where: short stacking energy: -265.765 Base-Backbone interact. energy: 4.572 local terms energy: -281.689870 where: bonds (distance) C4'-P energy: -52.502 bonds (distance) P-C4' energy: -51.061 flat angles C4'-P-C4' energy: -68.539 flat angles P-C4'-P energy: -47.109 tors. eta vs tors. theta energy: -62.478 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: 4, replica: 1 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -857.943165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.943165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.943165 (E_RNA) where: Base-Base interactions energy: -585.774 where: short stacking energy: -260.315 Base-Backbone interact. energy: -0.457 local terms energy: -271.712581 where: bonds (distance) C4'-P energy: -58.035 bonds (distance) P-C4' energy: -46.686 flat angles C4'-P-C4' energy: -63.935 flat angles P-C4'-P energy: -38.328 tors. eta vs tors. theta energy: -64.729 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: 5, replica: 3 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -802.694112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.694112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.694112 (E_RNA) where: Base-Base interactions energy: -524.877 where: short stacking energy: -234.676 Base-Backbone interact. energy: -1.053 local terms energy: -276.764187 where: bonds (distance) C4'-P energy: -51.470 bonds (distance) P-C4' energy: -52.586 flat angles C4'-P-C4' energy: -58.471 flat angles P-C4'-P energy: -49.072 tors. eta vs tors. theta energy: -65.165 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: 6, replica: 10 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -756.748199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.748199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.748199 (E_RNA) where: Base-Base interactions energy: -514.111 where: short stacking energy: -204.659 Base-Backbone interact. energy: -2.034 local terms energy: -240.603458 where: bonds (distance) C4'-P energy: -52.016 bonds (distance) P-C4' energy: -61.010 flat angles C4'-P-C4' energy: -52.959 flat angles P-C4'-P energy: -42.851 tors. eta vs tors. theta energy: -31.767 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: 7, replica: 4 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -591.851721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.851721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.851721 (E_RNA) where: Base-Base interactions energy: -372.404 where: short stacking energy: -175.593 Base-Backbone interact. energy: 0.029 local terms energy: -219.476433 where: bonds (distance) C4'-P energy: -52.692 bonds (distance) P-C4' energy: -61.367 flat angles C4'-P-C4' energy: -44.431 flat angles P-C4'-P energy: -29.144 tors. eta vs tors. theta energy: -31.843 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: 8, replica: 2 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -393.556132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.556132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.556132 (E_RNA) where: Base-Base interactions energy: -190.222 where: short stacking energy: -106.538 Base-Backbone interact. energy: -0.289 local terms energy: -203.044935 where: bonds (distance) C4'-P energy: -56.636 bonds (distance) P-C4' energy: -44.668 flat angles C4'-P-C4' energy: -57.001 flat angles P-C4'-P energy: -40.135 tors. eta vs tors. theta energy: -4.605 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: 9, replica: 5 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -409.448162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.448162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.448162 (E_RNA) where: Base-Base interactions energy: -217.997 where: short stacking energy: -103.404 Base-Backbone interact. energy: -0.361 local terms energy: -191.089466 where: bonds (distance) C4'-P energy: -40.736 bonds (distance) P-C4' energy: -56.997 flat angles C4'-P-C4' energy: -51.714 flat angles P-C4'-P energy: -28.869 tors. eta vs tors. theta energy: -12.774 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: 10, replica: 7 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -246.713123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.713123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.713123 (E_RNA) where: Base-Base interactions energy: -78.502 where: short stacking energy: -57.095 Base-Backbone interact. energy: -1.963 local terms energy: -166.248709 where: bonds (distance) C4'-P energy: -51.354 bonds (distance) P-C4' energy: -54.198 flat angles C4'-P-C4' energy: -42.340 flat angles P-C4'-P energy: -33.487 tors. eta vs tors. theta energy: 15.130 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: 1, replica: 6 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -1012.144404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.144404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.144404 (E_RNA) where: Base-Base interactions energy: -684.059 where: short stacking energy: -290.586 Base-Backbone interact. energy: -1.389 local terms energy: -326.696084 where: bonds (distance) C4'-P energy: -51.524 bonds (distance) P-C4' energy: -62.955 flat angles C4'-P-C4' energy: -75.186 flat angles P-C4'-P energy: -43.127 tors. eta vs tors. theta energy: -93.905 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: 9 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -947.608406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.608406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.608406 (E_RNA) where: Base-Base interactions energy: -640.515 where: short stacking energy: -262.336 Base-Backbone interact. energy: -2.828 local terms energy: -304.265864 where: bonds (distance) C4'-P energy: -61.229 bonds (distance) P-C4' energy: -58.422 flat angles C4'-P-C4' energy: -64.876 flat angles P-C4'-P energy: -50.095 tors. eta vs tors. theta energy: -69.644 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: 3, replica: 8 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -870.472224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.472224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.472224 (E_RNA) where: Base-Base interactions energy: -583.508 where: short stacking energy: -259.718 Base-Backbone interact. energy: -1.713 local terms energy: -285.251876 where: bonds (distance) C4'-P energy: -48.116 bonds (distance) P-C4' energy: -52.457 flat angles C4'-P-C4' energy: -68.101 flat angles P-C4'-P energy: -52.615 tors. eta vs tors. theta energy: -63.963 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: 4, replica: 1 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -872.179500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.179500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.179500 (E_RNA) where: Base-Base interactions energy: -590.064 where: short stacking energy: -278.496 Base-Backbone interact. energy: 0.479 local terms energy: -282.595353 where: bonds (distance) C4'-P energy: -52.223 bonds (distance) P-C4' energy: -54.230 flat angles C4'-P-C4' energy: -68.223 flat angles P-C4'-P energy: -42.692 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: 5, replica: 3 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -785.965022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.965022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.965022 (E_RNA) where: Base-Base interactions energy: -518.357 where: short stacking energy: -223.005 Base-Backbone interact. energy: -1.669 local terms energy: -265.938212 where: bonds (distance) C4'-P energy: -49.701 bonds (distance) P-C4' energy: -63.389 flat angles C4'-P-C4' energy: -62.324 flat angles P-C4'-P energy: -40.828 tors. eta vs tors. theta energy: -49.695 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: 6, replica: 10 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -692.353317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.353317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.353317 (E_RNA) where: Base-Base interactions energy: -447.813 where: short stacking energy: -174.718 Base-Backbone interact. energy: -0.134 local terms energy: -244.406053 where: bonds (distance) C4'-P energy: -50.641 bonds (distance) P-C4' energy: -58.735 flat angles C4'-P-C4' energy: -63.692 flat angles P-C4'-P energy: -33.190 tors. eta vs tors. theta energy: -38.149 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: 7, replica: 4 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -599.174489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.174489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.174489 (E_RNA) where: Base-Base interactions energy: -397.162 where: short stacking energy: -187.013 Base-Backbone interact. energy: 3.091 local terms energy: -205.103157 where: bonds (distance) C4'-P energy: -45.634 bonds (distance) P-C4' energy: -48.689 flat angles C4'-P-C4' energy: -43.888 flat angles P-C4'-P energy: -33.508 tors. eta vs tors. theta energy: -33.384 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: 2 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -400.827302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.827302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.827302 (E_RNA) where: Base-Base interactions energy: -202.121 where: short stacking energy: -120.860 Base-Backbone interact. energy: -0.598 local terms energy: -198.108394 where: bonds (distance) C4'-P energy: -58.989 bonds (distance) P-C4' energy: -43.140 flat angles C4'-P-C4' energy: -52.773 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -16.905 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: 9, replica: 5 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -386.412559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.412559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.412559 (E_RNA) where: Base-Base interactions energy: -222.908 where: short stacking energy: -113.760 Base-Backbone interact. energy: 0.130 local terms energy: -163.634385 where: bonds (distance) C4'-P energy: -43.498 bonds (distance) P-C4' energy: -50.287 flat angles C4'-P-C4' energy: -48.681 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -5.143 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: 10, replica: 7 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -255.495198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.495198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.495198 (E_RNA) where: Base-Base interactions energy: -107.871 where: short stacking energy: -63.357 Base-Backbone interact. energy: 4.585 local terms energy: -152.208674 where: bonds (distance) C4'-P energy: -50.203 bonds (distance) P-C4' energy: -44.525 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -37.109 tors. eta vs tors. theta energy: 10.963 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: 1, replica: 6 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -1022.087280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.087280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.087280 (E_RNA) where: Base-Base interactions energy: -698.352 where: short stacking energy: -307.493 Base-Backbone interact. energy: -1.508 local terms energy: -322.227888 where: bonds (distance) C4'-P energy: -54.180 bonds (distance) P-C4' energy: -63.598 flat angles C4'-P-C4' energy: -64.086 flat angles P-C4'-P energy: -44.722 tors. eta vs tors. theta energy: -95.643 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: 2, replica: 9 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -970.725850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.725850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.725850 (E_RNA) where: Base-Base interactions energy: -649.934 where: short stacking energy: -286.410 Base-Backbone interact. energy: -1.651 local terms energy: -319.141338 where: bonds (distance) C4'-P energy: -57.915 bonds (distance) P-C4' energy: -63.527 flat angles C4'-P-C4' energy: -68.968 flat angles P-C4'-P energy: -53.529 tors. eta vs tors. theta energy: -75.202 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: 3, replica: 8 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -857.591510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.591510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.591510 (E_RNA) where: Base-Base interactions energy: -580.354 where: short stacking energy: -249.396 Base-Backbone interact. energy: -0.778 local terms energy: -276.459772 where: bonds (distance) C4'-P energy: -56.606 bonds (distance) P-C4' energy: -56.451 flat angles C4'-P-C4' energy: -58.292 flat angles P-C4'-P energy: -44.417 tors. eta vs tors. theta energy: -60.693 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: 3 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -819.724856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.724856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.724856 (E_RNA) where: Base-Base interactions energy: -557.394 where: short stacking energy: -264.304 Base-Backbone interact. energy: -1.023 local terms energy: -261.308214 where: bonds (distance) C4'-P energy: -50.974 bonds (distance) P-C4' energy: -44.673 flat angles C4'-P-C4' energy: -66.239 flat angles P-C4'-P energy: -40.694 tors. eta vs tors. theta energy: -58.728 Dist. restrs. and SS energy: 0.000 (S_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: 253 Temperature: 1.100000 Total energy: -800.310129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.310129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.310129 (E_RNA) where: Base-Base interactions energy: -535.080 where: short stacking energy: -223.847 Base-Backbone interact. energy: 1.063 local terms energy: -266.293282 where: bonds (distance) C4'-P energy: -54.136 bonds (distance) P-C4' energy: -53.563 flat angles C4'-P-C4' energy: -58.704 flat angles P-C4'-P energy: -39.926 tors. eta vs tors. theta energy: -59.965 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: 6, replica: 10 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -680.887759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.887759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.887759 (E_RNA) where: Base-Base interactions energy: -443.628 where: short stacking energy: -171.471 Base-Backbone interact. energy: 1.521 local terms energy: -238.780671 where: bonds (distance) C4'-P energy: -51.692 bonds (distance) P-C4' energy: -59.640 flat angles C4'-P-C4' energy: -58.140 flat angles P-C4'-P energy: -38.162 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: 7, replica: 4 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -604.488759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.488759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.488759 (E_RNA) where: Base-Base interactions energy: -387.231 where: short stacking energy: -194.987 Base-Backbone interact. energy: -0.613 local terms energy: -216.644782 where: bonds (distance) C4'-P energy: -48.809 bonds (distance) P-C4' energy: -45.702 flat angles C4'-P-C4' energy: -41.550 flat angles P-C4'-P energy: -34.434 tors. eta vs tors. theta energy: -46.149 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: 5 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -441.345926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.345926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.345926 (E_RNA) where: Base-Base interactions energy: -243.053 where: short stacking energy: -116.996 Base-Backbone interact. energy: -1.394 local terms energy: -196.899391 where: bonds (distance) C4'-P energy: -49.285 bonds (distance) P-C4' energy: -56.697 flat angles C4'-P-C4' energy: -55.843 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -15.950 Dist. restrs. and SS energy: 0.000 (S_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: 253 Temperature: 1.300000 Total energy: -367.258979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.258979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.258979 (E_RNA) where: Base-Base interactions energy: -183.113 where: short stacking energy: -110.390 Base-Backbone interact. energy: 0.580 local terms energy: -184.726454 where: bonds (distance) C4'-P energy: -46.399 bonds (distance) P-C4' energy: -62.720 flat angles C4'-P-C4' energy: -46.700 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -2.228 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: 10, replica: 7 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -284.181157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.181157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.181157 (E_RNA) where: Base-Base interactions energy: -110.936 where: short stacking energy: -71.966 Base-Backbone interact. energy: -0.393 local terms energy: -172.852267 where: bonds (distance) C4'-P energy: -45.736 bonds (distance) P-C4' energy: -49.100 flat angles C4'-P-C4' energy: -50.397 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -3.963 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: 1, replica: 6 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1032.916618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.916618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.916618 (E_RNA) where: Base-Base interactions energy: -691.960 where: short stacking energy: -319.206 Base-Backbone interact. energy: 2.706 local terms energy: -343.661756 where: bonds (distance) C4'-P energy: -60.053 bonds (distance) P-C4' energy: -63.242 flat angles C4'-P-C4' energy: -73.210 flat angles P-C4'-P energy: -47.989 tors. eta vs tors. theta energy: -99.168 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: 9 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -956.652840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.652840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.652840 (E_RNA) where: Base-Base interactions energy: -643.119 where: short stacking energy: -272.888 Base-Backbone interact. energy: 2.200 local terms energy: -315.734174 where: bonds (distance) C4'-P energy: -63.453 bonds (distance) P-C4' energy: -61.672 flat angles C4'-P-C4' energy: -69.533 flat angles P-C4'-P energy: -42.368 tors. eta vs tors. theta energy: -78.707 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: 3, replica: 8 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -873.152495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.152495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.152495 (E_RNA) where: Base-Base interactions energy: -583.548 where: short stacking energy: -245.361 Base-Backbone interact. energy: -3.818 local terms energy: -285.787229 where: bonds (distance) C4'-P energy: -57.397 bonds (distance) P-C4' energy: -52.681 flat angles C4'-P-C4' energy: -67.895 flat angles P-C4'-P energy: -47.966 tors. eta vs tors. theta energy: -59.848 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: 4, replica: 3 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -828.943755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.943755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.943755 (E_RNA) where: Base-Base interactions energy: -567.775 where: short stacking energy: -247.494 Base-Backbone interact. energy: -1.677 local terms energy: -259.492405 where: bonds (distance) C4'-P energy: -52.028 bonds (distance) P-C4' energy: -42.199 flat angles C4'-P-C4' energy: -64.476 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -73.001 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: 5, replica: 1 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -811.963202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.963202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.963202 (E_RNA) where: Base-Base interactions energy: -542.105 where: short stacking energy: -245.021 Base-Backbone interact. energy: 2.222 local terms energy: -272.080142 where: bonds (distance) C4'-P energy: -46.255 bonds (distance) P-C4' energy: -58.794 flat angles C4'-P-C4' energy: -59.585 flat angles P-C4'-P energy: -44.982 tors. eta vs tors. theta energy: -62.465 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: 6, replica: 10 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -712.526639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.526639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.526639 (E_RNA) where: Base-Base interactions energy: -486.976 where: short stacking energy: -185.566 Base-Backbone interact. energy: -0.113 local terms energy: -225.436869 where: bonds (distance) C4'-P energy: -47.545 bonds (distance) P-C4' energy: -52.155 flat angles C4'-P-C4' energy: -54.672 flat angles P-C4'-P energy: -33.375 tors. eta vs tors. theta energy: -37.690 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: 7, replica: 4 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -593.140756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.140756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.140756 (E_RNA) where: Base-Base interactions energy: -360.989 where: short stacking energy: -168.432 Base-Backbone interact. energy: -1.549 local terms energy: -230.602790 where: bonds (distance) C4'-P energy: -47.124 bonds (distance) P-C4' energy: -57.051 flat angles C4'-P-C4' energy: -55.743 flat angles P-C4'-P energy: -30.080 tors. eta vs tors. theta energy: -40.605 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: 8, replica: 5 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -491.212427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.212427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.212427 (E_RNA) where: Base-Base interactions energy: -283.107 where: short stacking energy: -150.288 Base-Backbone interact. energy: -0.513 local terms energy: -207.592438 where: bonds (distance) C4'-P energy: -58.522 bonds (distance) P-C4' energy: -40.252 flat angles C4'-P-C4' energy: -49.983 flat angles P-C4'-P energy: -36.745 tors. eta vs tors. theta energy: -22.091 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: 2 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -364.683144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.683144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.683144 (E_RNA) where: Base-Base interactions energy: -149.958 where: short stacking energy: -104.397 Base-Backbone interact. energy: -1.374 local terms energy: -213.350684 where: bonds (distance) C4'-P energy: -48.162 bonds (distance) P-C4' energy: -60.165 flat angles C4'-P-C4' energy: -63.950 flat angles P-C4'-P energy: -33.888 tors. eta vs tors. theta energy: -7.185 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: 10, replica: 7 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -272.583065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.583065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.583065 (E_RNA) where: Base-Base interactions energy: -109.249 where: short stacking energy: -92.906 Base-Backbone interact. energy: 0.184 local terms energy: -163.517510 where: bonds (distance) C4'-P energy: -40.030 bonds (distance) P-C4' energy: -47.774 flat angles C4'-P-C4' energy: -46.692 flat angles P-C4'-P energy: -29.206 tors. eta vs tors. theta energy: 0.184 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: 6 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1010.512499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.512499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.512499 (E_RNA) where: Base-Base interactions energy: -695.038 where: short stacking energy: -311.433 Base-Backbone interact. energy: -1.862 local terms energy: -313.612969 where: bonds (distance) C4'-P energy: -60.167 bonds (distance) P-C4' energy: -53.557 flat angles C4'-P-C4' energy: -61.585 flat angles P-C4'-P energy: -42.240 tors. eta vs tors. theta energy: -96.063 Dist. restrs. and SS energy: 0.000 (S_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: -964.465720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.465720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.465720 (E_RNA) where: Base-Base interactions energy: -661.276 where: short stacking energy: -273.730 Base-Backbone interact. energy: 1.267 local terms energy: -304.456175 where: bonds (distance) C4'-P energy: -53.192 bonds (distance) P-C4' energy: -63.040 flat angles C4'-P-C4' energy: -70.338 flat angles P-C4'-P energy: -47.020 tors. eta vs tors. theta energy: -70.866 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: 3, replica: 8 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -852.445832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.445832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.445832 (E_RNA) where: Base-Base interactions energy: -575.791 where: short stacking energy: -233.722 Base-Backbone interact. energy: 0.598 local terms energy: -277.252503 where: bonds (distance) C4'-P energy: -60.926 bonds (distance) P-C4' energy: -55.033 flat angles C4'-P-C4' energy: -67.274 flat angles P-C4'-P energy: -40.771 tors. eta vs tors. theta energy: -53.248 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: 4, replica: 1 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -832.315335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.315335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.315335 (E_RNA) where: Base-Base interactions energy: -559.577 where: short stacking energy: -233.265 Base-Backbone interact. energy: -1.160 local terms energy: -271.578415 where: bonds (distance) C4'-P energy: -63.591 bonds (distance) P-C4' energy: -58.816 flat angles C4'-P-C4' energy: -52.040 flat angles P-C4'-P energy: -39.207 tors. eta vs tors. theta energy: -57.924 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: 5, replica: 3 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -788.692194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.692194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.692194 (E_RNA) where: Base-Base interactions energy: -520.663 where: short stacking energy: -233.002 Base-Backbone interact. energy: 1.046 local terms energy: -269.075076 where: bonds (distance) C4'-P energy: -55.691 bonds (distance) P-C4' energy: -57.404 flat angles C4'-P-C4' energy: -59.890 flat angles P-C4'-P energy: -34.288 tors. eta vs tors. theta energy: -61.802 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: 6, replica: 10 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -756.916246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.916246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.916246 (E_RNA) where: Base-Base interactions energy: -482.648 where: short stacking energy: -217.260 Base-Backbone interact. energy: -1.961 local terms energy: -272.307207 where: bonds (distance) C4'-P energy: -59.698 bonds (distance) P-C4' energy: -60.548 flat angles C4'-P-C4' energy: -53.255 flat angles P-C4'-P energy: -42.131 tors. eta vs tors. theta energy: -56.675 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: 7, replica: 4 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -600.149343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.149343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.149343 (E_RNA) where: Base-Base interactions energy: -366.117 where: short stacking energy: -168.240 Base-Backbone interact. energy: -1.153 local terms energy: -232.879485 where: bonds (distance) C4'-P energy: -53.528 bonds (distance) P-C4' energy: -52.610 flat angles C4'-P-C4' energy: -55.062 flat angles P-C4'-P energy: -40.396 tors. eta vs tors. theta energy: -31.285 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: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -462.006838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.006838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.006838 (E_RNA) where: Base-Base interactions energy: -257.762 where: short stacking energy: -115.070 Base-Backbone interact. energy: -1.328 local terms energy: -202.917425 where: bonds (distance) C4'-P energy: -46.749 bonds (distance) P-C4' energy: -57.892 flat angles C4'-P-C4' energy: -57.581 flat angles P-C4'-P energy: -31.009 tors. eta vs tors. theta energy: -9.686 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: 9, replica: 2 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -361.171883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.171883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.171883 (E_RNA) where: Base-Base interactions energy: -178.984 where: short stacking energy: -96.330 Base-Backbone interact. energy: -0.691 local terms energy: -181.497398 where: bonds (distance) C4'-P energy: -55.786 bonds (distance) P-C4' energy: -52.942 flat angles C4'-P-C4' energy: -42.829 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -3.520 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: 10, replica: 7 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -247.565828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.565828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.565828 (E_RNA) where: Base-Base interactions energy: -86.271 where: short stacking energy: -80.370 Base-Backbone interact. energy: -2.922 local terms energy: -158.373092 where: bonds (distance) C4'-P energy: -49.316 bonds (distance) P-C4' energy: -47.313 flat angles C4'-P-C4' energy: -39.482 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -4.548 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: 1, replica: 6 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1000.995846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.995846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.995846 (E_RNA) where: Base-Base interactions energy: -681.292 where: short stacking energy: -294.804 Base-Backbone interact. energy: -0.671 local terms energy: -319.033473 where: bonds (distance) C4'-P energy: -55.828 bonds (distance) P-C4' energy: -62.132 flat angles C4'-P-C4' energy: -67.691 flat angles P-C4'-P energy: -45.451 tors. eta vs tors. theta energy: -87.931 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: 2, replica: 9 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -951.822677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.822677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.822677 (E_RNA) where: Base-Base interactions energy: -644.831 where: short stacking energy: -267.634 Base-Backbone interact. energy: -0.619 local terms energy: -306.372737 where: bonds (distance) C4'-P energy: -50.271 bonds (distance) P-C4' energy: -69.454 flat angles C4'-P-C4' energy: -67.752 flat angles P-C4'-P energy: -33.046 tors. eta vs tors. theta energy: -85.849 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: 3, replica: 8 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -858.028068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.028068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.028068 (E_RNA) where: Base-Base interactions energy: -573.381 where: short stacking energy: -231.605 Base-Backbone interact. energy: -0.995 local terms energy: -283.651522 where: bonds (distance) C4'-P energy: -59.704 bonds (distance) P-C4' energy: -58.850 flat angles C4'-P-C4' energy: -62.235 flat angles P-C4'-P energy: -45.831 tors. eta vs tors. theta energy: -57.031 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: 4, replica: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -861.669261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.669261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.669261 (E_RNA) where: Base-Base interactions energy: -575.889 where: short stacking energy: -265.679 Base-Backbone interact. energy: -1.525 local terms energy: -284.255349 where: bonds (distance) C4'-P energy: -48.006 bonds (distance) P-C4' energy: -57.146 flat angles C4'-P-C4' energy: -64.073 flat angles P-C4'-P energy: -37.194 tors. eta vs tors. theta energy: -77.837 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: 3 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -815.387665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.387665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.387665 (E_RNA) where: Base-Base interactions energy: -542.986 where: short stacking energy: -251.408 Base-Backbone interact. energy: -0.539 local terms energy: -271.863360 where: bonds (distance) C4'-P energy: -49.726 bonds (distance) P-C4' energy: -55.463 flat angles C4'-P-C4' energy: -59.364 flat angles P-C4'-P energy: -39.634 tors. eta vs tors. theta energy: -67.677 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: 10 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -680.203067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.203067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.203067 (E_RNA) where: Base-Base interactions energy: -426.206 where: short stacking energy: -209.967 Base-Backbone interact. energy: -2.592 local terms energy: -251.404360 where: bonds (distance) C4'-P energy: -57.532 bonds (distance) P-C4' energy: -44.997 flat angles C4'-P-C4' energy: -54.772 flat angles P-C4'-P energy: -44.604 tors. eta vs tors. theta energy: -49.499 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: 4 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -644.277112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.277112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.277112 (E_RNA) where: Base-Base interactions energy: -430.363 where: short stacking energy: -183.406 Base-Backbone interact. energy: 1.691 local terms energy: -215.605658 where: bonds (distance) C4'-P energy: -50.146 bonds (distance) P-C4' energy: -56.684 flat angles C4'-P-C4' energy: -45.918 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -37.024 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: 5 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -466.610550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.610550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.610550 (E_RNA) where: Base-Base interactions energy: -248.385 where: short stacking energy: -133.796 Base-Backbone interact. energy: 2.970 local terms energy: -221.195488 where: bonds (distance) C4'-P energy: -50.564 bonds (distance) P-C4' energy: -63.445 flat angles C4'-P-C4' energy: -60.001 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -22.544 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: 2 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -359.916234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.916234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.916234 (E_RNA) where: Base-Base interactions energy: -206.811 where: short stacking energy: -106.423 Base-Backbone interact. energy: -1.615 local terms energy: -151.490110 where: bonds (distance) C4'-P energy: -36.785 bonds (distance) P-C4' energy: -47.585 flat angles C4'-P-C4' energy: -47.407 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -3.754 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: 10, replica: 7 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -255.182487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.182487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.182487 (E_RNA) where: Base-Base interactions energy: -92.308 where: short stacking energy: -55.420 Base-Backbone interact. energy: 3.280 local terms energy: -166.154686 where: bonds (distance) C4'-P energy: -57.892 bonds (distance) P-C4' energy: -43.941 flat angles C4'-P-C4' energy: -53.242 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: 10.974 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: 1, replica: 6 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -993.525443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.525443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.525443 (E_RNA) where: Base-Base interactions energy: -671.726 where: short stacking energy: -288.309 Base-Backbone interact. energy: 0.629 local terms energy: -322.427903 where: bonds (distance) C4'-P energy: -68.322 bonds (distance) P-C4' energy: -55.234 flat angles C4'-P-C4' energy: -70.816 flat angles P-C4'-P energy: -43.066 tors. eta vs tors. theta energy: -84.991 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: 2, replica: 9 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -968.925067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.925067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.925067 (E_RNA) where: Base-Base interactions energy: -656.028 where: short stacking energy: -288.288 Base-Backbone interact. energy: 4.437 local terms energy: -317.335030 where: bonds (distance) C4'-P energy: -62.374 bonds (distance) P-C4' energy: -63.827 flat angles C4'-P-C4' energy: -63.176 flat angles P-C4'-P energy: -41.013 tors. eta vs tors. theta energy: -86.946 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: 3, replica: 8 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -875.903343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.903343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.903343 (E_RNA) where: Base-Base interactions energy: -603.223 where: short stacking energy: -261.391 Base-Backbone interact. energy: -2.170 local terms energy: -270.510523 where: bonds (distance) C4'-P energy: -57.238 bonds (distance) P-C4' energy: -57.298 flat angles C4'-P-C4' energy: -56.094 flat angles P-C4'-P energy: -42.073 tors. eta vs tors. theta energy: -57.808 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: 1 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -855.570916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.570916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.570916 (E_RNA) where: Base-Base interactions energy: -584.896 where: short stacking energy: -276.388 Base-Backbone interact. energy: 0.457 local terms energy: -271.132740 where: bonds (distance) C4'-P energy: -48.039 bonds (distance) P-C4' energy: -48.792 flat angles C4'-P-C4' energy: -55.846 flat angles P-C4'-P energy: -38.765 tors. eta vs tors. theta energy: -79.690 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: 5, replica: 3 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -795.435138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.435138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.435138 (E_RNA) where: Base-Base interactions energy: -510.188 where: short stacking energy: -240.117 Base-Backbone interact. energy: -2.653 local terms energy: -282.594112 where: bonds (distance) C4'-P energy: -55.519 bonds (distance) P-C4' energy: -58.583 flat angles C4'-P-C4' energy: -63.880 flat angles P-C4'-P energy: -41.414 tors. eta vs tors. theta energy: -63.198 Dist. restrs. and SS energy: 0.000 (S_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: 257 Temperature: 1.150000 Total energy: -631.675683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.675683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.675683 (E_RNA) where: Base-Base interactions energy: -392.149 where: short stacking energy: -197.554 Base-Backbone interact. energy: -0.786 local terms energy: -238.740534 where: bonds (distance) C4'-P energy: -49.208 bonds (distance) P-C4' energy: -49.306 flat angles C4'-P-C4' energy: -56.133 flat angles P-C4'-P energy: -31.695 tors. eta vs tors. theta energy: -52.399 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: 7, replica: 10 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -621.729078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.729078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.729078 (E_RNA) where: Base-Base interactions energy: -377.654 where: short stacking energy: -169.528 Base-Backbone interact. energy: -2.873 local terms energy: -241.202470 where: bonds (distance) C4'-P energy: -61.049 bonds (distance) P-C4' energy: -52.182 flat angles C4'-P-C4' energy: -57.450 flat angles P-C4'-P energy: -29.964 tors. eta vs tors. theta energy: -40.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -465.611848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.611848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.611848 (E_RNA) where: Base-Base interactions energy: -286.752 where: short stacking energy: -137.642 Base-Backbone interact. energy: -1.430 local terms energy: -177.429024 where: bonds (distance) C4'-P energy: -55.156 bonds (distance) P-C4' energy: -45.474 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -38.339 tors. eta vs tors. theta energy: -8.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -370.087275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.087275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.087275 (E_RNA) where: Base-Base interactions energy: -159.440 where: short stacking energy: -104.952 Base-Backbone interact. energy: -1.003 local terms energy: -209.644163 where: bonds (distance) C4'-P energy: -55.446 bonds (distance) P-C4' energy: -67.100 flat angles C4'-P-C4' energy: -56.417 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -5.358 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: 10, replica: 7 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -282.599865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.599865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.599865 (E_RNA) where: Base-Base interactions energy: -107.092 where: short stacking energy: -64.134 Base-Backbone interact. energy: -1.184 local terms energy: -174.324068 where: bonds (distance) C4'-P energy: -53.322 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -37.245 flat angles P-C4'-P energy: -30.464 tors. eta vs tors. theta energy: -6.296 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: 6 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1002.875506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.875506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.875506 (E_RNA) where: Base-Base interactions energy: -667.734 where: short stacking energy: -297.809 Base-Backbone interact. energy: -1.808 local terms energy: -333.334039 where: bonds (distance) C4'-P energy: -58.424 bonds (distance) P-C4' energy: -66.076 flat angles C4'-P-C4' energy: -72.351 flat angles P-C4'-P energy: -47.075 tors. eta vs tors. theta energy: -89.408 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: 2, replica: 9 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -969.782996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.782996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.782996 (E_RNA) where: Base-Base interactions energy: -651.937 where: short stacking energy: -278.927 Base-Backbone interact. energy: -1.669 local terms energy: -316.177111 where: bonds (distance) C4'-P energy: -60.015 bonds (distance) P-C4' energy: -69.294 flat angles C4'-P-C4' energy: -68.385 flat angles P-C4'-P energy: -45.026 tors. eta vs tors. theta energy: -73.456 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: 3, replica: 1 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -875.689782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.689782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.689782 (E_RNA) where: Base-Base interactions energy: -582.129 where: short stacking energy: -286.937 Base-Backbone interact. energy: -1.192 local terms energy: -292.368569 where: bonds (distance) C4'-P energy: -49.512 bonds (distance) P-C4' energy: -66.623 flat angles C4'-P-C4' energy: -61.931 flat angles P-C4'-P energy: -35.520 tors. eta vs tors. theta energy: -78.781 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: 4, replica: 8 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -872.292129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.292129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.292129 (E_RNA) where: Base-Base interactions energy: -609.785 where: short stacking energy: -240.539 Base-Backbone interact. energy: -1.533 local terms energy: -260.974047 where: bonds (distance) C4'-P energy: -52.172 bonds (distance) P-C4' energy: -58.290 flat angles C4'-P-C4' energy: -64.359 flat angles P-C4'-P energy: -33.711 tors. eta vs tors. theta energy: -52.441 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: 5, replica: 3 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -777.538211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.538211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.538211 (E_RNA) where: Base-Base interactions energy: -505.693 where: short stacking energy: -248.650 Base-Backbone interact. energy: 0.856 local terms energy: -272.700882 where: bonds (distance) C4'-P energy: -56.681 bonds (distance) P-C4' energy: -57.753 flat angles C4'-P-C4' energy: -56.780 flat angles P-C4'-P energy: -46.515 tors. eta vs tors. theta energy: -54.971 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: 6, replica: 4 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -663.455900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.455900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.455900 (E_RNA) where: Base-Base interactions energy: -404.954 where: short stacking energy: -157.641 Base-Backbone interact. energy: 0.597 local terms energy: -259.098743 where: bonds (distance) C4'-P energy: -58.982 bonds (distance) P-C4' energy: -63.045 flat angles C4'-P-C4' energy: -64.404 flat angles P-C4'-P energy: -35.448 tors. eta vs tors. theta energy: -37.219 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: 10 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -577.343728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.343728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.343728 (E_RNA) where: Base-Base interactions energy: -339.982 where: short stacking energy: -150.864 Base-Backbone interact. energy: -1.617 local terms energy: -235.744093 where: bonds (distance) C4'-P energy: -63.173 bonds (distance) P-C4' energy: -57.446 flat angles C4'-P-C4' energy: -48.457 flat angles P-C4'-P energy: -36.276 tors. eta vs tors. theta energy: -30.392 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: 8, replica: 5 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -484.457125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.457125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.457125 (E_RNA) where: Base-Base interactions energy: -279.626 where: short stacking energy: -128.847 Base-Backbone interact. energy: 1.846 local terms energy: -206.677363 where: bonds (distance) C4'-P energy: -56.400 bonds (distance) P-C4' energy: -59.914 flat angles C4'-P-C4' energy: -35.361 flat angles P-C4'-P energy: -42.582 tors. eta vs tors. theta energy: -12.421 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: 9, replica: 2 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -366.550908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.550908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.550908 (E_RNA) where: Base-Base interactions energy: -186.079 where: short stacking energy: -96.400 Base-Backbone interact. energy: -0.998 local terms energy: -179.473579 where: bonds (distance) C4'-P energy: -52.738 bonds (distance) P-C4' energy: -48.906 flat angles C4'-P-C4' energy: -51.849 flat angles P-C4'-P energy: -32.958 tors. eta vs tors. theta energy: 6.978 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: 10, replica: 7 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -315.369824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.369824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.369824 (E_RNA) where: Base-Base interactions energy: -133.102 where: short stacking energy: -90.519 Base-Backbone interact. energy: -2.162 local terms energy: -180.105686 where: bonds (distance) C4'-P energy: -47.099 bonds (distance) P-C4' energy: -56.227 flat angles C4'-P-C4' energy: -47.009 flat angles P-C4'-P energy: -34.312 tors. eta vs tors. theta energy: 4.542 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: 1, replica: 6 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1015.229672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.229672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.229672 (E_RNA) where: Base-Base interactions energy: -680.833 where: short stacking energy: -313.086 Base-Backbone interact. energy: 0.922 local terms energy: -335.318720 where: bonds (distance) C4'-P energy: -59.604 bonds (distance) P-C4' energy: -63.330 flat angles C4'-P-C4' energy: -74.332 flat angles P-C4'-P energy: -46.166 tors. eta vs tors. theta energy: -91.888 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: 9 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -969.672969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.672969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.672969 (E_RNA) where: Base-Base interactions energy: -660.952 where: short stacking energy: -277.677 Base-Backbone interact. energy: -2.550 local terms energy: -306.170432 where: bonds (distance) C4'-P energy: -54.004 bonds (distance) P-C4' energy: -58.909 flat angles C4'-P-C4' energy: -72.036 flat angles P-C4'-P energy: -47.611 tors. eta vs tors. theta energy: -73.611 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: 3, replica: 1 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -882.593965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.593965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.593965 (E_RNA) where: Base-Base interactions energy: -587.699 where: short stacking energy: -279.305 Base-Backbone interact. energy: -3.133 local terms energy: -291.761871 where: bonds (distance) C4'-P energy: -46.108 bonds (distance) P-C4' energy: -55.943 flat angles C4'-P-C4' energy: -66.281 flat angles P-C4'-P energy: -45.945 tors. eta vs tors. theta energy: -77.485 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: 8 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -832.778059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.778059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.778059 (E_RNA) where: Base-Base interactions energy: -582.928 where: short stacking energy: -241.907 Base-Backbone interact. energy: 0.596 local terms energy: -250.446282 where: bonds (distance) C4'-P energy: -51.812 bonds (distance) P-C4' energy: -41.851 flat angles C4'-P-C4' energy: -66.049 flat angles P-C4'-P energy: -39.388 tors. eta vs tors. theta energy: -51.347 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: 3 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -785.529194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.529194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.529194 (E_RNA) where: Base-Base interactions energy: -511.092 where: short stacking energy: -239.970 Base-Backbone interact. energy: 2.099 local terms energy: -276.535743 where: bonds (distance) C4'-P energy: -55.424 bonds (distance) P-C4' energy: -55.073 flat angles C4'-P-C4' energy: -55.776 flat angles P-C4'-P energy: -41.525 tors. eta vs tors. theta energy: -68.737 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: 6, replica: 4 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -676.385927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.385927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.385927 (E_RNA) where: Base-Base interactions energy: -424.852 where: short stacking energy: -220.073 Base-Backbone interact. energy: 2.284 local terms energy: -253.817265 where: bonds (distance) C4'-P energy: -57.269 bonds (distance) P-C4' energy: -61.095 flat angles C4'-P-C4' energy: -58.486 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -57.996 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: 7, replica: 10 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -578.614874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.614874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.614874 (E_RNA) where: Base-Base interactions energy: -360.773 where: short stacking energy: -161.544 Base-Backbone interact. energy: -1.053 local terms energy: -216.789290 where: bonds (distance) C4'-P energy: -42.527 bonds (distance) P-C4' energy: -48.873 flat angles C4'-P-C4' energy: -61.006 flat angles P-C4'-P energy: -37.029 tors. eta vs tors. theta energy: -27.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -481.903971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.903971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.903971 (E_RNA) where: Base-Base interactions energy: -263.602 where: short stacking energy: -140.723 Base-Backbone interact. energy: 2.746 local terms energy: -221.048381 where: bonds (distance) C4'-P energy: -57.842 bonds (distance) P-C4' energy: -68.500 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -42.046 tors. eta vs tors. theta energy: -17.758 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: 9, replica: 2 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -379.365154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.365154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.365154 (E_RNA) where: Base-Base interactions energy: -179.399 where: short stacking energy: -109.218 Base-Backbone interact. energy: 0.273 local terms energy: -200.238722 where: bonds (distance) C4'-P energy: -54.284 bonds (distance) P-C4' energy: -66.686 flat angles C4'-P-C4' energy: -42.737 flat angles P-C4'-P energy: -30.794 tors. eta vs tors. theta energy: -5.739 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: 10, replica: 7 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -363.544169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.544169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.544169 (E_RNA) where: Base-Base interactions energy: -186.850 where: short stacking energy: -114.206 Base-Backbone interact. energy: -1.438 local terms energy: -175.255587 where: bonds (distance) C4'-P energy: -40.294 bonds (distance) P-C4' energy: -57.861 flat angles C4'-P-C4' energy: -37.380 flat angles P-C4'-P energy: -35.918 tors. eta vs tors. theta energy: -3.802 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: 1, replica: 6 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1004.400160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.400160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.400160 (E_RNA) where: Base-Base interactions energy: -681.359 where: short stacking energy: -301.810 Base-Backbone interact. energy: -0.432 local terms energy: -322.608537 where: bonds (distance) C4'-P energy: -58.415 bonds (distance) P-C4' energy: -60.169 flat angles C4'-P-C4' energy: -68.370 flat angles P-C4'-P energy: -47.376 tors. eta vs tors. theta energy: -88.279 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: 9 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -961.347939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.347939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.347939 (E_RNA) where: Base-Base interactions energy: -658.215 where: short stacking energy: -277.629 Base-Backbone interact. energy: -0.870 local terms energy: -302.263741 where: bonds (distance) C4'-P energy: -59.749 bonds (distance) P-C4' energy: -58.018 flat angles C4'-P-C4' energy: -63.460 flat angles P-C4'-P energy: -40.719 tors. eta vs tors. theta energy: -80.318 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: 3, replica: 1 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -885.255180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.255180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.255180 (E_RNA) where: Base-Base interactions energy: -582.693 where: short stacking energy: -261.756 Base-Backbone interact. energy: -2.601 local terms energy: -299.961830 where: bonds (distance) C4'-P energy: -55.427 bonds (distance) P-C4' energy: -59.815 flat angles C4'-P-C4' energy: -64.372 flat angles P-C4'-P energy: -45.881 tors. eta vs tors. theta energy: -74.468 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: 260 Temperature: 1.050000 Total energy: -828.636710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.636710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.636710 (E_RNA) where: Base-Base interactions energy: -550.039 where: short stacking energy: -244.457 Base-Backbone interact. energy: -0.197 local terms energy: -278.401081 where: bonds (distance) C4'-P energy: -48.431 bonds (distance) P-C4' energy: -67.884 flat angles C4'-P-C4' energy: -64.889 flat angles P-C4'-P energy: -44.265 tors. eta vs tors. theta energy: -52.933 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: 5, replica: 3 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -790.421513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.421513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.421513 (E_RNA) where: Base-Base interactions energy: -531.108 where: short stacking energy: -236.740 Base-Backbone interact. energy: -2.769 local terms energy: -256.544920 where: bonds (distance) C4'-P energy: -43.071 bonds (distance) P-C4' energy: -50.927 flat angles C4'-P-C4' energy: -66.722 flat angles P-C4'-P energy: -33.149 tors. eta vs tors. theta energy: -62.676 Dist. restrs. and SS energy: 0.000 (S_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: 260 Temperature: 1.150000 Total energy: -710.156481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.156481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.156481 (E_RNA) where: Base-Base interactions energy: -459.166 where: short stacking energy: -205.301 Base-Backbone interact. energy: 0.868 local terms energy: -251.858252 where: bonds (distance) C4'-P energy: -52.273 bonds (distance) P-C4' energy: -55.479 flat angles C4'-P-C4' energy: -54.787 flat angles P-C4'-P energy: -39.926 tors. eta vs tors. theta energy: -49.393 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: 7, replica: 10 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -579.424903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.424903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.424903 (E_RNA) where: Base-Base interactions energy: -351.590 where: short stacking energy: -181.200 Base-Backbone interact. energy: -1.290 local terms energy: -226.545253 where: bonds (distance) C4'-P energy: -52.074 bonds (distance) P-C4' energy: -62.600 flat angles C4'-P-C4' energy: -36.164 flat angles P-C4'-P energy: -35.161 tors. eta vs tors. theta energy: -40.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -452.494392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.494392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.494392 (E_RNA) where: Base-Base interactions energy: -257.348 where: short stacking energy: -137.506 Base-Backbone interact. energy: 0.872 local terms energy: -196.018452 where: bonds (distance) C4'-P energy: -51.614 bonds (distance) P-C4' energy: -47.792 flat angles C4'-P-C4' energy: -45.015 flat angles P-C4'-P energy: -30.503 tors. eta vs tors. theta energy: -21.095 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: 9, replica: 7 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -354.949968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.949968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.949968 (E_RNA) where: Base-Base interactions energy: -165.589 where: short stacking energy: -99.247 Base-Backbone interact. energy: -1.024 local terms energy: -188.337591 where: bonds (distance) C4'-P energy: -57.545 bonds (distance) P-C4' energy: -58.988 flat angles C4'-P-C4' energy: -42.442 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -8.132 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: 10, replica: 2 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -335.409768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.409768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.409768 (E_RNA) where: Base-Base interactions energy: -186.510 where: short stacking energy: -102.064 Base-Backbone interact. energy: -2.011 local terms energy: -146.888387 where: bonds (distance) C4'-P energy: -47.724 bonds (distance) P-C4' energy: -44.951 flat angles C4'-P-C4' energy: -40.486 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: 9.736 Dist. restrs. and SS energy: 0.000 (S_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: 261 Temperature: 0.900000 Total energy: -1030.683495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.683495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.683495 (E_RNA) where: Base-Base interactions energy: -681.788 where: short stacking energy: -313.838 Base-Backbone interact. energy: -0.614 local terms energy: -348.281466 where: bonds (distance) C4'-P energy: -65.415 bonds (distance) P-C4' energy: -66.811 flat angles C4'-P-C4' energy: -75.857 flat angles P-C4'-P energy: -47.014 tors. eta vs tors. theta energy: -93.185 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: 2, replica: 9 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -961.105273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.105273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.105273 (E_RNA) where: Base-Base interactions energy: -663.257 where: short stacking energy: -279.877 Base-Backbone interact. energy: -0.828 local terms energy: -297.020098 where: bonds (distance) C4'-P energy: -60.050 bonds (distance) P-C4' energy: -62.589 flat angles C4'-P-C4' energy: -67.157 flat angles P-C4'-P energy: -38.394 tors. eta vs tors. theta energy: -68.831 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: 3, replica: 1 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -886.916779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.916779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.916779 (E_RNA) where: Base-Base interactions energy: -580.754 where: short stacking energy: -271.347 Base-Backbone interact. energy: 0.385 local terms energy: -306.548339 where: bonds (distance) C4'-P energy: -50.776 bonds (distance) P-C4' energy: -58.610 flat angles C4'-P-C4' energy: -68.133 flat angles P-C4'-P energy: -52.910 tors. eta vs tors. theta energy: -76.119 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: 3 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -818.464216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.464216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.464216 (E_RNA) where: Base-Base interactions energy: -539.793 where: short stacking energy: -242.650 Base-Backbone interact. energy: -1.546 local terms energy: -277.125167 where: bonds (distance) C4'-P energy: -55.342 bonds (distance) P-C4' energy: -60.565 flat angles C4'-P-C4' energy: -60.849 flat angles P-C4'-P energy: -36.154 tors. eta vs tors. theta energy: -64.216 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: 5, replica: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -791.471003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.471003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.471003 (E_RNA) where: Base-Base interactions energy: -527.389 where: short stacking energy: -219.724 Base-Backbone interact. energy: -0.613 local terms energy: -263.468854 where: bonds (distance) C4'-P energy: -52.263 bonds (distance) P-C4' energy: -60.860 flat angles C4'-P-C4' energy: -56.527 flat angles P-C4'-P energy: -34.377 tors. eta vs tors. theta energy: -59.442 Dist. restrs. and SS energy: 0.000 (S_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: 261 Temperature: 1.150000 Total energy: -733.036432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.036432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.036432 (E_RNA) where: Base-Base interactions energy: -476.781 where: short stacking energy: -219.455 Base-Backbone interact. energy: -0.883 local terms energy: -255.372504 where: bonds (distance) C4'-P energy: -57.113 bonds (distance) P-C4' energy: -55.620 flat angles C4'-P-C4' energy: -59.165 flat angles P-C4'-P energy: -35.676 tors. eta vs tors. theta energy: -47.799 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: 10 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -550.066120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.066120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.066120 (E_RNA) where: Base-Base interactions energy: -344.694 where: short stacking energy: -155.046 Base-Backbone interact. energy: -2.334 local terms energy: -203.038638 where: bonds (distance) C4'-P energy: -44.967 bonds (distance) P-C4' energy: -60.012 flat angles C4'-P-C4' energy: -42.500 flat angles P-C4'-P energy: -39.866 tors. eta vs tors. theta energy: -15.693 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: 8, replica: 5 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -461.089547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.089547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.089547 (E_RNA) where: Base-Base interactions energy: -252.030 where: short stacking energy: -115.578 Base-Backbone interact. energy: -1.344 local terms energy: -207.715283 where: bonds (distance) C4'-P energy: -56.310 bonds (distance) P-C4' energy: -62.528 flat angles C4'-P-C4' energy: -42.111 flat angles P-C4'-P energy: -38.964 tors. eta vs tors. theta energy: -7.802 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: 7 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -375.287665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.287665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.287665 (E_RNA) where: Base-Base interactions energy: -196.841 where: short stacking energy: -105.115 Base-Backbone interact. energy: -0.820 local terms energy: -177.626655 where: bonds (distance) C4'-P energy: -51.546 bonds (distance) P-C4' energy: -50.313 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -28.731 tors. eta vs tors. theta energy: -12.416 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: 10, replica: 2 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -350.065722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.065722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.065722 (E_RNA) where: Base-Base interactions energy: -167.010 where: short stacking energy: -100.225 Base-Backbone interact. energy: 0.176 local terms energy: -183.231874 where: bonds (distance) C4'-P energy: -50.427 bonds (distance) P-C4' energy: -64.361 flat angles C4'-P-C4' energy: -43.574 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: 0.381 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: 1, replica: 9 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -973.545207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.545207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.545207 (E_RNA) where: Base-Base interactions energy: -662.290 where: short stacking energy: -270.507 Base-Backbone interact. energy: -1.270 local terms energy: -309.984901 where: bonds (distance) C4'-P energy: -58.032 bonds (distance) P-C4' energy: -58.087 flat angles C4'-P-C4' energy: -72.991 flat angles P-C4'-P energy: -48.074 tors. eta vs tors. theta energy: -72.801 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: 2, replica: 6 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -979.989301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.989301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.989301 (E_RNA) where: Base-Base interactions energy: -656.140 where: short stacking energy: -290.122 Base-Backbone interact. energy: -2.895 local terms energy: -320.954152 where: bonds (distance) C4'-P energy: -58.263 bonds (distance) P-C4' energy: -56.971 flat angles C4'-P-C4' energy: -67.438 flat angles P-C4'-P energy: -51.266 tors. eta vs tors. theta energy: -87.017 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: 3, replica: 1 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -889.307112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.307112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.307112 (E_RNA) where: Base-Base interactions energy: -571.544 where: short stacking energy: -255.869 Base-Backbone interact. energy: -1.299 local terms energy: -316.463804 where: bonds (distance) C4'-P energy: -55.973 bonds (distance) P-C4' energy: -61.091 flat angles C4'-P-C4' energy: -72.536 flat angles P-C4'-P energy: -51.403 tors. eta vs tors. theta energy: -75.461 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: 4, replica: 3 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -811.555505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.555505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.555505 (E_RNA) where: Base-Base interactions energy: -536.939 where: short stacking energy: -240.207 Base-Backbone interact. energy: -0.543 local terms energy: -274.073526 where: bonds (distance) C4'-P energy: -59.728 bonds (distance) P-C4' energy: -59.996 flat angles C4'-P-C4' energy: -57.226 flat angles P-C4'-P energy: -41.874 tors. eta vs tors. theta energy: -55.249 Dist. restrs. and SS energy: 0.000 (S_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: 262 Temperature: 1.100000 Total energy: -826.043722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.043722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.043722 (E_RNA) where: Base-Base interactions energy: -544.292 where: short stacking energy: -227.747 Base-Backbone interact. energy: -2.168 local terms energy: -279.584646 where: bonds (distance) C4'-P energy: -54.598 bonds (distance) P-C4' energy: -60.668 flat angles C4'-P-C4' energy: -64.521 flat angles P-C4'-P energy: -48.838 tors. eta vs tors. theta energy: -50.959 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: 6, replica: 4 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -697.418820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.418820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.418820 (E_RNA) where: Base-Base interactions energy: -448.650 where: short stacking energy: -203.225 Base-Backbone interact. energy: -1.628 local terms energy: -247.140874 where: bonds (distance) C4'-P energy: -57.092 bonds (distance) P-C4' energy: -49.867 flat angles C4'-P-C4' energy: -53.013 flat angles P-C4'-P energy: -33.717 tors. eta vs tors. theta energy: -53.451 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: 7, replica: 10 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -638.953582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.953582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.953582 (E_RNA) where: Base-Base interactions energy: -408.035 where: short stacking energy: -176.136 Base-Backbone interact. energy: 2.570 local terms energy: -233.489125 where: bonds (distance) C4'-P energy: -56.796 bonds (distance) P-C4' energy: -47.949 flat angles C4'-P-C4' energy: -60.168 flat angles P-C4'-P energy: -33.122 tors. eta vs tors. theta energy: -35.455 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: 8, replica: 5 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -455.261768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.261768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.261768 (E_RNA) where: Base-Base interactions energy: -282.796 where: short stacking energy: -135.860 Base-Backbone interact. energy: -0.156 local terms energy: -172.310122 where: bonds (distance) C4'-P energy: -43.365 bonds (distance) P-C4' energy: -40.262 flat angles C4'-P-C4' energy: -50.099 flat angles P-C4'-P energy: -30.833 tors. eta vs tors. theta energy: -7.751 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: 2 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -342.011808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.011808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.011808 (E_RNA) where: Base-Base interactions energy: -162.144 where: short stacking energy: -91.456 Base-Backbone interact. energy: 3.534 local terms energy: -183.402263 where: bonds (distance) C4'-P energy: -42.191 bonds (distance) P-C4' energy: -63.022 flat angles C4'-P-C4' energy: -52.444 flat angles P-C4'-P energy: -29.577 tors. eta vs tors. theta energy: 3.831 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: 7 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -337.183185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.183185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.183185 (E_RNA) where: Base-Base interactions energy: -170.421 where: short stacking energy: -107.350 Base-Backbone interact. energy: 1.993 local terms energy: -168.754919 where: bonds (distance) C4'-P energy: -34.578 bonds (distance) P-C4' energy: -51.655 flat angles C4'-P-C4' energy: -53.317 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -3.458 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: 9 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1007.619870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.619870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.619870 (E_RNA) where: Base-Base interactions energy: -693.665 where: short stacking energy: -281.343 Base-Backbone interact. energy: 2.896 local terms energy: -316.851054 where: bonds (distance) C4'-P energy: -67.013 bonds (distance) P-C4' energy: -59.328 flat angles C4'-P-C4' energy: -63.815 flat angles P-C4'-P energy: -47.049 tors. eta vs tors. theta energy: -79.645 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: 2, replica: 6 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -988.014638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.014638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.014638 (E_RNA) where: Base-Base interactions energy: -649.488 where: short stacking energy: -307.921 Base-Backbone interact. energy: -1.129 local terms energy: -337.397862 where: bonds (distance) C4'-P energy: -61.085 bonds (distance) P-C4' energy: -66.765 flat angles C4'-P-C4' energy: -67.066 flat angles P-C4'-P energy: -52.136 tors. eta vs tors. theta energy: -90.346 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: 3, replica: 1 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -925.928647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.928647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.928647 (E_RNA) where: Base-Base interactions energy: -607.267 where: short stacking energy: -285.108 Base-Backbone interact. energy: 1.651 local terms energy: -320.312542 where: bonds (distance) C4'-P energy: -61.356 bonds (distance) P-C4' energy: -61.511 flat angles C4'-P-C4' energy: -66.734 flat angles P-C4'-P energy: -49.986 tors. eta vs tors. theta energy: -80.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -847.634732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.634732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.634732 (E_RNA) where: Base-Base interactions energy: -575.649 where: short stacking energy: -246.678 Base-Backbone interact. energy: -1.418 local terms energy: -270.568020 where: bonds (distance) C4'-P energy: -58.377 bonds (distance) P-C4' energy: -57.376 flat angles C4'-P-C4' energy: -56.028 flat angles P-C4'-P energy: -36.980 tors. eta vs tors. theta energy: -61.806 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: 5, replica: 8 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -823.949451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.949451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.949451 (E_RNA) where: Base-Base interactions energy: -561.165 where: short stacking energy: -241.170 Base-Backbone interact. energy: -2.774 local terms energy: -260.009957 where: bonds (distance) C4'-P energy: -48.179 bonds (distance) P-C4' energy: -51.680 flat angles C4'-P-C4' energy: -63.721 flat angles P-C4'-P energy: -34.854 tors. eta vs tors. theta energy: -61.577 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: 6, replica: 4 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -683.974986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.974986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.974986 (E_RNA) where: Base-Base interactions energy: -446.885 where: short stacking energy: -225.229 Base-Backbone interact. energy: 0.482 local terms energy: -237.572731 where: bonds (distance) C4'-P energy: -56.692 bonds (distance) P-C4' energy: -52.104 flat angles C4'-P-C4' energy: -46.056 flat angles P-C4'-P energy: -31.870 tors. eta vs tors. theta energy: -50.851 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: 7, replica: 10 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -670.265138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.265138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.265138 (E_RNA) where: Base-Base interactions energy: -426.540 where: short stacking energy: -177.598 Base-Backbone interact. energy: -2.158 local terms energy: -241.567501 where: bonds (distance) C4'-P energy: -57.950 bonds (distance) P-C4' energy: -53.916 flat angles C4'-P-C4' energy: -44.539 flat angles P-C4'-P energy: -38.094 tors. eta vs tors. theta energy: -47.068 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: 8, replica: 5 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -489.426678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.426678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.426678 (E_RNA) where: Base-Base interactions energy: -257.108 where: short stacking energy: -144.855 Base-Backbone interact. energy: -0.604 local terms energy: -231.714747 where: bonds (distance) C4'-P energy: -52.628 bonds (distance) P-C4' energy: -64.053 flat angles C4'-P-C4' energy: -48.256 flat angles P-C4'-P energy: -36.624 tors. eta vs tors. theta energy: -30.154 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: 9, replica: 2 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -375.496252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.496252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.496252 (E_RNA) where: Base-Base interactions energy: -185.910 where: short stacking energy: -117.947 Base-Backbone interact. energy: -0.128 local terms energy: -189.458257 where: bonds (distance) C4'-P energy: -58.358 bonds (distance) P-C4' energy: -49.797 flat angles C4'-P-C4' energy: -48.825 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -9.678 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: 10, replica: 7 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -332.824509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.824509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.824509 (E_RNA) where: Base-Base interactions energy: -149.123 where: short stacking energy: -91.882 Base-Backbone interact. energy: -0.377 local terms energy: -183.325407 where: bonds (distance) C4'-P energy: -47.604 bonds (distance) P-C4' energy: -63.351 flat angles C4'-P-C4' energy: -41.380 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -10.234 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: 1, replica: 9 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1013.327624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.327624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.327624 (E_RNA) where: Base-Base interactions energy: -708.885 where: short stacking energy: -284.577 Base-Backbone interact. energy: -0.226 local terms energy: -304.217030 where: bonds (distance) C4'-P energy: -56.988 bonds (distance) P-C4' energy: -58.293 flat angles C4'-P-C4' energy: -63.516 flat angles P-C4'-P energy: -49.408 tors. eta vs tors. theta energy: -76.012 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: 2, replica: 6 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -979.943201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.943201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.943201 (E_RNA) where: Base-Base interactions energy: -683.274 where: short stacking energy: -298.706 Base-Backbone interact. energy: -1.116 local terms energy: -295.553173 where: bonds (distance) C4'-P energy: -49.517 bonds (distance) P-C4' energy: -56.004 flat angles C4'-P-C4' energy: -57.043 flat angles P-C4'-P energy: -38.052 tors. eta vs tors. theta energy: -94.938 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: 3, replica: 1 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -893.525785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.525785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.525785 (E_RNA) where: Base-Base interactions energy: -599.335 where: short stacking energy: -268.614 Base-Backbone interact. energy: -2.035 local terms energy: -292.155587 where: bonds (distance) C4'-P energy: -59.504 bonds (distance) P-C4' energy: -57.805 flat angles C4'-P-C4' energy: -61.252 flat angles P-C4'-P energy: -42.598 tors. eta vs tors. theta energy: -70.996 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: 4, replica: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -848.225346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.225346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.225346 (E_RNA) where: Base-Base interactions energy: -559.017 where: short stacking energy: -273.197 Base-Backbone interact. energy: 0.562 local terms energy: -289.769811 where: bonds (distance) C4'-P energy: -49.444 bonds (distance) P-C4' energy: -64.806 flat angles C4'-P-C4' energy: -64.894 flat angles P-C4'-P energy: -38.698 tors. eta vs tors. theta energy: -71.928 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: 8 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -796.726115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.726115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.726115 (E_RNA) where: Base-Base interactions energy: -535.126 where: short stacking energy: -231.920 Base-Backbone interact. energy: -3.238 local terms energy: -258.362912 where: bonds (distance) C4'-P energy: -44.533 bonds (distance) P-C4' energy: -56.871 flat angles C4'-P-C4' energy: -59.250 flat angles P-C4'-P energy: -45.692 tors. eta vs tors. theta energy: -52.018 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: 4 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -681.312232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.312232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.312232 (E_RNA) where: Base-Base interactions energy: -427.926 where: short stacking energy: -204.466 Base-Backbone interact. energy: -1.103 local terms energy: -252.282895 where: bonds (distance) C4'-P energy: -48.449 bonds (distance) P-C4' energy: -57.290 flat angles C4'-P-C4' energy: -45.338 flat angles P-C4'-P energy: -40.354 tors. eta vs tors. theta energy: -60.852 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: 7, replica: 10 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -627.590624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.590624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.590624 (E_RNA) where: Base-Base interactions energy: -394.346 where: short stacking energy: -175.186 Base-Backbone interact. energy: -1.452 local terms energy: -231.792831 where: bonds (distance) C4'-P energy: -45.306 bonds (distance) P-C4' energy: -58.299 flat angles C4'-P-C4' energy: -58.776 flat angles P-C4'-P energy: -40.485 tors. eta vs tors. theta energy: -28.928 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: 8, replica: 5 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -475.725124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.725124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.725124 (E_RNA) where: Base-Base interactions energy: -273.104 where: short stacking energy: -144.862 Base-Backbone interact. energy: 1.981 local terms energy: -204.602168 where: bonds (distance) C4'-P energy: -47.511 bonds (distance) P-C4' energy: -51.712 flat angles C4'-P-C4' energy: -52.738 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -26.168 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: 2 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -355.633051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.633051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.633051 (E_RNA) where: Base-Base interactions energy: -157.405 where: short stacking energy: -100.678 Base-Backbone interact. energy: -2.344 local terms energy: -195.884294 where: bonds (distance) C4'-P energy: -58.136 bonds (distance) P-C4' energy: -65.699 flat angles C4'-P-C4' energy: -37.490 flat angles P-C4'-P energy: -27.658 tors. eta vs tors. theta energy: -6.901 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: 10, replica: 7 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -359.313077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.313077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.313077 (E_RNA) where: Base-Base interactions energy: -194.937 where: short stacking energy: -108.053 Base-Backbone interact. energy: -3.196 local terms energy: -161.180344 where: bonds (distance) C4'-P energy: -47.985 bonds (distance) P-C4' energy: -41.179 flat angles C4'-P-C4' energy: -41.904 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -5.417 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: 1, replica: 9 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -1039.014297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.014297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.014297 (E_RNA) where: Base-Base interactions energy: -721.624 where: short stacking energy: -289.301 Base-Backbone interact. energy: -2.110 local terms energy: -315.279803 where: bonds (distance) C4'-P energy: -56.158 bonds (distance) P-C4' energy: -67.907 flat angles C4'-P-C4' energy: -66.208 flat angles P-C4'-P energy: -46.514 tors. eta vs tors. theta energy: -78.492 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: 2, replica: 6 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -975.800026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.800026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.800026 (E_RNA) where: Base-Base interactions energy: -660.924 where: short stacking energy: -293.580 Base-Backbone interact. energy: -0.604 local terms energy: -314.272307 where: bonds (distance) C4'-P energy: -58.456 bonds (distance) P-C4' energy: -57.729 flat angles C4'-P-C4' energy: -65.127 flat angles P-C4'-P energy: -37.738 tors. eta vs tors. theta energy: -95.223 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: 3, replica: 1 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -881.111471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.111471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.111471 (E_RNA) where: Base-Base interactions energy: -589.496 where: short stacking energy: -275.683 Base-Backbone interact. energy: 0.484 local terms energy: -292.099196 where: bonds (distance) C4'-P energy: -55.468 bonds (distance) P-C4' energy: -47.669 flat angles C4'-P-C4' energy: -65.157 flat angles P-C4'-P energy: -44.526 tors. eta vs tors. theta energy: -79.279 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: 4, replica: 8 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -860.179932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.179932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.179932 (E_RNA) where: Base-Base interactions energy: -573.323 where: short stacking energy: -246.059 Base-Backbone interact. energy: -1.479 local terms energy: -285.377802 where: bonds (distance) C4'-P energy: -56.016 bonds (distance) P-C4' energy: -57.210 flat angles C4'-P-C4' energy: -62.847 flat angles P-C4'-P energy: -44.899 tors. eta vs tors. theta energy: -64.405 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: 5, replica: 3 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -827.264121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.264121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.264121 (E_RNA) where: Base-Base interactions energy: -540.930 where: short stacking energy: -256.397 Base-Backbone interact. energy: -0.780 local terms energy: -285.554511 where: bonds (distance) C4'-P energy: -55.859 bonds (distance) P-C4' energy: -53.676 flat angles C4'-P-C4' energy: -64.669 flat angles P-C4'-P energy: -41.917 tors. eta vs tors. theta energy: -69.433 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: 6, replica: 4 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -668.448561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.448561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.448561 (E_RNA) where: Base-Base interactions energy: -423.056 where: short stacking energy: -181.661 Base-Backbone interact. energy: -0.462 local terms energy: -244.930841 where: bonds (distance) C4'-P energy: -48.261 bonds (distance) P-C4' energy: -58.780 flat angles C4'-P-C4' energy: -62.742 flat angles P-C4'-P energy: -42.097 tors. eta vs tors. theta energy: -33.050 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: 7, replica: 10 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -605.540069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.540069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.540069 (E_RNA) where: Base-Base interactions energy: -391.173 where: short stacking energy: -188.908 Base-Backbone interact. energy: -0.366 local terms energy: -214.000849 where: bonds (distance) C4'-P energy: -41.744 bonds (distance) P-C4' energy: -49.598 flat angles C4'-P-C4' energy: -55.022 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -41.611 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: 5 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -483.414298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.414298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.414298 (E_RNA) where: Base-Base interactions energy: -269.838 where: short stacking energy: -141.550 Base-Backbone interact. energy: -1.833 local terms energy: -211.742399 where: bonds (distance) C4'-P energy: -58.870 bonds (distance) P-C4' energy: -51.402 flat angles C4'-P-C4' energy: -43.658 flat angles P-C4'-P energy: -37.323 tors. eta vs tors. theta energy: -20.490 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: 9, replica: 2 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -373.294061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.294061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.294061 (E_RNA) where: Base-Base interactions energy: -183.291 where: short stacking energy: -105.021 Base-Backbone interact. energy: -2.020 local terms energy: -187.983670 where: bonds (distance) C4'-P energy: -51.438 bonds (distance) P-C4' energy: -47.214 flat angles C4'-P-C4' energy: -58.256 flat angles P-C4'-P energy: -29.888 tors. eta vs tors. theta energy: -1.188 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: 7 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -333.708871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.708871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.708871 (E_RNA) where: Base-Base interactions energy: -178.766 where: short stacking energy: -104.054 Base-Backbone interact. energy: 1.180 local terms energy: -156.123063 where: bonds (distance) C4'-P energy: -37.270 bonds (distance) P-C4' energy: -59.748 flat angles C4'-P-C4' energy: -37.645 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: 1.203 Dist. restrs. and SS energy: 0.000 (S_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: 266 Temperature: 0.900000 Total energy: -1017.587489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.587489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.587489 (E_RNA) where: Base-Base interactions energy: -677.593 where: short stacking energy: -301.703 Base-Backbone interact. energy: -0.542 local terms energy: -339.452081 where: bonds (distance) C4'-P energy: -68.354 bonds (distance) P-C4' energy: -55.497 flat angles C4'-P-C4' energy: -70.155 flat angles P-C4'-P energy: -55.780 tors. eta vs tors. theta energy: -89.667 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: 2, replica: 9 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -981.161526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.161526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.161526 (E_RNA) where: Base-Base interactions energy: -685.285 where: short stacking energy: -279.808 Base-Backbone interact. energy: -1.619 local terms energy: -294.257831 where: bonds (distance) C4'-P energy: -56.169 bonds (distance) P-C4' energy: -56.031 flat angles C4'-P-C4' energy: -69.403 flat angles P-C4'-P energy: -40.811 tors. eta vs tors. theta energy: -71.844 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: 266 Temperature: 1.000000 Total energy: -859.653050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.653050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.653050 (E_RNA) where: Base-Base interactions energy: -572.764 where: short stacking energy: -241.599 Base-Backbone interact. energy: -1.645 local terms energy: -285.244528 where: bonds (distance) C4'-P energy: -59.515 bonds (distance) P-C4' energy: -53.087 flat angles C4'-P-C4' energy: -67.245 flat angles P-C4'-P energy: -48.127 tors. eta vs tors. theta energy: -57.270 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: 4, replica: 1 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -868.601097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.601097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.601097 (E_RNA) where: Base-Base interactions energy: -578.753 where: short stacking energy: -267.766 Base-Backbone interact. energy: 3.000 local terms energy: -292.848798 where: bonds (distance) C4'-P energy: -55.515 bonds (distance) P-C4' energy: -68.228 flat angles C4'-P-C4' energy: -50.267 flat angles P-C4'-P energy: -43.115 tors. eta vs tors. theta energy: -75.724 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: 5, replica: 3 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -808.536125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.536125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.536125 (E_RNA) where: Base-Base interactions energy: -553.731 where: short stacking energy: -244.061 Base-Backbone interact. energy: -1.963 local terms energy: -252.842758 where: bonds (distance) C4'-P energy: -51.567 bonds (distance) P-C4' energy: -45.734 flat angles C4'-P-C4' energy: -58.463 flat angles P-C4'-P energy: -36.464 tors. eta vs tors. theta energy: -60.614 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: 6, replica: 4 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -620.983440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.983440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.983440 (E_RNA) where: Base-Base interactions energy: -386.205 where: short stacking energy: -177.902 Base-Backbone interact. energy: 0.571 local terms energy: -235.350019 where: bonds (distance) C4'-P energy: -58.604 bonds (distance) P-C4' energy: -54.171 flat angles C4'-P-C4' energy: -49.171 flat angles P-C4'-P energy: -39.135 tors. eta vs tors. theta energy: -34.269 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: 7, replica: 10 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -604.222810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.222810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.222810 (E_RNA) where: Base-Base interactions energy: -385.568 where: short stacking energy: -165.281 Base-Backbone interact. energy: -0.503 local terms energy: -218.151816 where: bonds (distance) C4'-P energy: -56.891 bonds (distance) P-C4' energy: -50.655 flat angles C4'-P-C4' energy: -53.150 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -35.362 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: 5 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -498.985096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.985096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.985096 (E_RNA) where: Base-Base interactions energy: -303.796 where: short stacking energy: -148.196 Base-Backbone interact. energy: 3.978 local terms energy: -199.166444 where: bonds (distance) C4'-P energy: -46.968 bonds (distance) P-C4' energy: -54.079 flat angles C4'-P-C4' energy: -44.961 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -27.032 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: 9, replica: 7 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -392.994841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.994841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.994841 (E_RNA) where: Base-Base interactions energy: -191.198 where: short stacking energy: -107.118 Base-Backbone interact. energy: 1.660 local terms energy: -203.456770 where: bonds (distance) C4'-P energy: -47.130 bonds (distance) P-C4' energy: -53.983 flat angles C4'-P-C4' energy: -52.921 flat angles P-C4'-P energy: -35.470 tors. eta vs tors. theta energy: -13.954 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: 10, replica: 2 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -359.028522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.028522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.028522 (E_RNA) where: Base-Base interactions energy: -180.565 where: short stacking energy: -93.598 Base-Backbone interact. energy: -1.102 local terms energy: -177.361799 where: bonds (distance) C4'-P energy: -51.262 bonds (distance) P-C4' energy: -40.291 flat angles C4'-P-C4' energy: -50.342 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -10.198 Dist. restrs. and SS energy: 0.000 (S_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: 267 Temperature: 0.900000 Total energy: -1013.237012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.237012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.237012 (E_RNA) where: Base-Base interactions energy: -674.257 where: short stacking energy: -292.618 Base-Backbone interact. energy: -1.484 local terms energy: -337.495978 where: bonds (distance) C4'-P energy: -67.292 bonds (distance) P-C4' energy: -66.586 flat angles C4'-P-C4' energy: -67.689 flat angles P-C4'-P energy: -43.295 tors. eta vs tors. theta energy: -92.634 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: 2, replica: 9 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -972.732737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.732737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.732737 (E_RNA) where: Base-Base interactions energy: -659.449 where: short stacking energy: -285.903 Base-Backbone interact. energy: 2.069 local terms energy: -315.352401 where: bonds (distance) C4'-P energy: -56.329 bonds (distance) P-C4' energy: -62.726 flat angles C4'-P-C4' energy: -66.434 flat angles P-C4'-P energy: -50.613 tors. eta vs tors. theta energy: -79.250 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: 3, replica: 8 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -867.459839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.459839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.459839 (E_RNA) where: Base-Base interactions energy: -583.246 where: short stacking energy: -253.300 Base-Backbone interact. energy: -2.342 local terms energy: -281.871485 where: bonds (distance) C4'-P energy: -55.674 bonds (distance) P-C4' energy: -64.278 flat angles C4'-P-C4' energy: -65.727 flat angles P-C4'-P energy: -37.789 tors. eta vs tors. theta energy: -58.402 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: 4, replica: 3 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -847.517688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.517688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.517688 (E_RNA) where: Base-Base interactions energy: -559.936 where: short stacking energy: -270.352 Base-Backbone interact. energy: -2.056 local terms energy: -285.525712 where: bonds (distance) C4'-P energy: -55.097 bonds (distance) P-C4' energy: -53.033 flat angles C4'-P-C4' energy: -62.054 flat angles P-C4'-P energy: -45.464 tors. eta vs tors. theta energy: -69.878 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: 1 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -812.480483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.480483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.480483 (E_RNA) where: Base-Base interactions energy: -527.334 where: short stacking energy: -233.026 Base-Backbone interact. energy: -2.232 local terms energy: -282.914717 where: bonds (distance) C4'-P energy: -55.954 bonds (distance) P-C4' energy: -58.884 flat angles C4'-P-C4' energy: -62.088 flat angles P-C4'-P energy: -41.693 tors. eta vs tors. theta energy: -64.296 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: 4 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -656.549515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.549515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.549515 (E_RNA) where: Base-Base interactions energy: -405.957 where: short stacking energy: -175.511 Base-Backbone interact. energy: -0.670 local terms energy: -249.922582 where: bonds (distance) C4'-P energy: -49.256 bonds (distance) P-C4' energy: -50.734 flat angles C4'-P-C4' energy: -63.244 flat angles P-C4'-P energy: -39.537 tors. eta vs tors. theta energy: -47.151 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: 7, replica: 10 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -642.000670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.000670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.000670 (E_RNA) where: Base-Base interactions energy: -407.840 where: short stacking energy: -185.293 Base-Backbone interact. energy: -0.641 local terms energy: -233.519381 where: bonds (distance) C4'-P energy: -54.237 bonds (distance) P-C4' energy: -50.689 flat angles C4'-P-C4' energy: -50.566 flat angles P-C4'-P energy: -38.807 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: 8, replica: 5 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -515.714701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.714701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.714701 (E_RNA) where: Base-Base interactions energy: -300.368 where: short stacking energy: -148.580 Base-Backbone interact. energy: -1.032 local terms energy: -214.315277 where: bonds (distance) C4'-P energy: -52.307 bonds (distance) P-C4' energy: -54.410 flat angles C4'-P-C4' energy: -37.485 flat angles P-C4'-P energy: -45.204 tors. eta vs tors. theta energy: -24.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -377.771418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.771418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.771418 (E_RNA) where: Base-Base interactions energy: -202.815 where: short stacking energy: -116.514 Base-Backbone interact. energy: -0.026 local terms energy: -174.930642 where: bonds (distance) C4'-P energy: -48.775 bonds (distance) P-C4' energy: -44.921 flat angles C4'-P-C4' energy: -44.220 flat angles P-C4'-P energy: -39.412 tors. eta vs tors. theta energy: 2.398 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: 2 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -329.259551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.259551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.259551 (E_RNA) where: Base-Base interactions energy: -150.894 where: short stacking energy: -88.998 Base-Backbone interact. energy: -1.025 local terms energy: -177.340291 where: bonds (distance) C4'-P energy: -53.306 bonds (distance) P-C4' energy: -54.757 flat angles C4'-P-C4' energy: -52.230 flat angles P-C4'-P energy: -31.038 tors. eta vs tors. theta energy: 13.990 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: 1, replica: 6 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1013.056893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.056893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.056893 (E_RNA) where: Base-Base interactions energy: -682.131 where: short stacking energy: -303.289 Base-Backbone interact. energy: -1.599 local terms energy: -329.326471 where: bonds (distance) C4'-P energy: -62.540 bonds (distance) P-C4' energy: -60.069 flat angles C4'-P-C4' energy: -69.211 flat angles P-C4'-P energy: -45.062 tors. eta vs tors. theta energy: -92.444 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: 2, replica: 9 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -960.915183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.915183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.915183 (E_RNA) where: Base-Base interactions energy: -655.925 where: short stacking energy: -284.075 Base-Backbone interact. energy: 3.709 local terms energy: -308.699374 where: bonds (distance) C4'-P energy: -57.557 bonds (distance) P-C4' energy: -65.111 flat angles C4'-P-C4' energy: -62.407 flat angles P-C4'-P energy: -47.080 tors. eta vs tors. theta energy: -76.545 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: 3, replica: 8 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -866.921340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.921340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.921340 (E_RNA) where: Base-Base interactions energy: -587.451 where: short stacking energy: -235.413 Base-Backbone interact. energy: 0.789 local terms energy: -280.259979 where: bonds (distance) C4'-P energy: -54.670 bonds (distance) P-C4' energy: -60.193 flat angles C4'-P-C4' energy: -65.717 flat angles P-C4'-P energy: -44.800 tors. eta vs tors. theta energy: -54.880 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: 4, replica: 3 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -814.085225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.085225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.085225 (E_RNA) where: Base-Base interactions energy: -533.040 where: short stacking energy: -251.774 Base-Backbone interact. energy: -0.512 local terms energy: -280.532666 where: bonds (distance) C4'-P energy: -57.137 bonds (distance) P-C4' energy: -49.093 flat angles C4'-P-C4' energy: -61.455 flat angles P-C4'-P energy: -45.192 tors. eta vs tors. theta energy: -67.655 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: 5, replica: 1 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -835.809386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.809386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.809386 (E_RNA) where: Base-Base interactions energy: -561.788 where: short stacking energy: -259.589 Base-Backbone interact. energy: -1.575 local terms energy: -272.446681 where: bonds (distance) C4'-P energy: -55.445 bonds (distance) P-C4' energy: -56.917 flat angles C4'-P-C4' energy: -56.641 flat angles P-C4'-P energy: -33.446 tors. eta vs tors. theta energy: -69.998 Dist. restrs. and SS energy: 0.000 (S_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: 268 Temperature: 1.150000 Total energy: -678.006509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.006509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.006509 (E_RNA) where: Base-Base interactions energy: -439.475 where: short stacking energy: -199.248 Base-Backbone interact. energy: -1.367 local terms energy: -237.164209 where: bonds (distance) C4'-P energy: -48.476 bonds (distance) P-C4' energy: -51.283 flat angles C4'-P-C4' energy: -53.711 flat angles P-C4'-P energy: -36.602 tors. eta vs tors. theta energy: -47.093 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: 268 Temperature: 1.200000 Total energy: -627.734891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.734891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.734891 (E_RNA) where: Base-Base interactions energy: -387.182 where: short stacking energy: -175.003 Base-Backbone interact. energy: -0.327 local terms energy: -240.225363 where: bonds (distance) C4'-P energy: -59.113 bonds (distance) P-C4' energy: -52.975 flat angles C4'-P-C4' energy: -53.615 flat angles P-C4'-P energy: -38.038 tors. eta vs tors. theta energy: -36.484 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: 8, replica: 5 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -487.345371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.345371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.345371 (E_RNA) where: Base-Base interactions energy: -285.179 where: short stacking energy: -128.180 Base-Backbone interact. energy: -0.117 local terms energy: -202.049932 where: bonds (distance) C4'-P energy: -51.601 bonds (distance) P-C4' energy: -59.494 flat angles C4'-P-C4' energy: -51.210 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -14.908 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: 9, replica: 2 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -341.687336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.687336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.687336 (E_RNA) where: Base-Base interactions energy: -154.740 where: short stacking energy: -92.395 Base-Backbone interact. energy: 5.702 local terms energy: -192.649760 where: bonds (distance) C4'-P energy: -57.070 bonds (distance) P-C4' energy: -46.392 flat angles C4'-P-C4' energy: -54.008 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -11.152 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: 10, replica: 7 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -390.717371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.717371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.717371 (E_RNA) where: Base-Base interactions energy: -206.658 where: short stacking energy: -122.939 Base-Backbone interact. energy: -0.698 local terms energy: -183.361306 where: bonds (distance) C4'-P energy: -40.107 bonds (distance) P-C4' energy: -54.724 flat angles C4'-P-C4' energy: -44.377 flat angles P-C4'-P energy: -35.478 tors. eta vs tors. theta energy: -8.675 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: 1, replica: 6 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1026.814442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.814442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.814442 (E_RNA) where: Base-Base interactions energy: -681.359 where: short stacking energy: -311.228 Base-Backbone interact. energy: -1.018 local terms energy: -344.437738 where: bonds (distance) C4'-P energy: -63.679 bonds (distance) P-C4' energy: -62.830 flat angles C4'-P-C4' energy: -72.602 flat angles P-C4'-P energy: -50.610 tors. eta vs tors. theta energy: -94.717 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: 2, replica: 9 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -961.116053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.116053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.116053 (E_RNA) where: Base-Base interactions energy: -665.245 where: short stacking energy: -279.210 Base-Backbone interact. energy: 0.102 local terms energy: -295.972860 where: bonds (distance) C4'-P energy: -52.279 bonds (distance) P-C4' energy: -56.815 flat angles C4'-P-C4' energy: -59.934 flat angles P-C4'-P energy: -45.692 tors. eta vs tors. theta energy: -81.253 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: 3, replica: 8 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -894.899605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.899605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.899605 (E_RNA) where: Base-Base interactions energy: -601.888 where: short stacking energy: -287.810 Base-Backbone interact. energy: -2.418 local terms energy: -290.593730 where: bonds (distance) C4'-P energy: -55.960 bonds (distance) P-C4' energy: -56.632 flat angles C4'-P-C4' energy: -59.865 flat angles P-C4'-P energy: -41.132 tors. eta vs tors. theta energy: -77.005 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: 4, replica: 1 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -859.412342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.412342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.412342 (E_RNA) where: Base-Base interactions energy: -577.306 where: short stacking energy: -269.198 Base-Backbone interact. energy: 0.126 local terms energy: -282.231596 where: bonds (distance) C4'-P energy: -55.136 bonds (distance) P-C4' energy: -54.780 flat angles C4'-P-C4' energy: -65.796 flat angles P-C4'-P energy: -35.910 tors. eta vs tors. theta energy: -70.610 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: 5, replica: 3 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -795.474528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.474528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.474528 (E_RNA) where: Base-Base interactions energy: -520.799 where: short stacking energy: -249.223 Base-Backbone interact. energy: -0.405 local terms energy: -274.269739 where: bonds (distance) C4'-P energy: -46.018 bonds (distance) P-C4' energy: -59.120 flat angles C4'-P-C4' energy: -64.215 flat angles P-C4'-P energy: -44.922 tors. eta vs tors. theta energy: -59.994 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: 6, replica: 4 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -686.121717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.121717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.121717 (E_RNA) where: Base-Base interactions energy: -435.353 where: short stacking energy: -198.897 Base-Backbone interact. energy: -1.238 local terms energy: -249.531033 where: bonds (distance) C4'-P energy: -53.132 bonds (distance) P-C4' energy: -51.213 flat angles C4'-P-C4' energy: -57.878 flat angles P-C4'-P energy: -36.523 tors. eta vs tors. theta energy: -50.785 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: 7, replica: 10 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -603.900417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.900417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.900417 (E_RNA) where: Base-Base interactions energy: -379.905 where: short stacking energy: -185.297 Base-Backbone interact. energy: -0.411 local terms energy: -223.585021 where: bonds (distance) C4'-P energy: -59.820 bonds (distance) P-C4' energy: -45.845 flat angles C4'-P-C4' energy: -45.249 flat angles P-C4'-P energy: -36.401 tors. eta vs tors. theta energy: -36.270 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: 8, replica: 5 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -500.205266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.205266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.205266 (E_RNA) where: Base-Base interactions energy: -293.642 where: short stacking energy: -121.425 Base-Backbone interact. energy: 1.947 local terms energy: -208.509459 where: bonds (distance) C4'-P energy: -45.542 bonds (distance) P-C4' energy: -57.251 flat angles C4'-P-C4' energy: -46.563 flat angles P-C4'-P energy: -39.751 tors. eta vs tors. theta energy: -19.402 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: 9, replica: 2 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -355.621707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.621707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.621707 (E_RNA) where: Base-Base interactions energy: -181.462 where: short stacking energy: -113.816 Base-Backbone interact. energy: -0.120 local terms energy: -174.039630 where: bonds (distance) C4'-P energy: -38.865 bonds (distance) P-C4' energy: -55.840 flat angles C4'-P-C4' energy: -57.067 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: 4.711 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: 10, replica: 7 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -333.413565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.413565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.413565 (E_RNA) where: Base-Base interactions energy: -144.085 where: short stacking energy: -87.619 Base-Backbone interact. energy: -0.904 local terms energy: -188.424528 where: bonds (distance) C4'-P energy: -49.805 bonds (distance) P-C4' energy: -55.546 flat angles C4'-P-C4' energy: -50.291 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -7.319 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: 1, replica: 6 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -1019.320750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.320750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.320750 (E_RNA) where: Base-Base interactions energy: -684.705 where: short stacking energy: -312.798 Base-Backbone interact. energy: -1.036 local terms energy: -333.580059 where: bonds (distance) C4'-P energy: -64.202 bonds (distance) P-C4' energy: -55.054 flat angles C4'-P-C4' energy: -71.715 flat angles P-C4'-P energy: -47.168 tors. eta vs tors. theta energy: -95.441 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: 2, replica: 9 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -965.406114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.406114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.406114 (E_RNA) where: Base-Base interactions energy: -660.407 where: short stacking energy: -260.016 Base-Backbone interact. energy: -2.098 local terms energy: -302.901995 where: bonds (distance) C4'-P energy: -57.933 bonds (distance) P-C4' energy: -49.902 flat angles C4'-P-C4' energy: -66.173 flat angles P-C4'-P energy: -51.368 tors. eta vs tors. theta energy: -77.526 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: 3, replica: 8 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -863.932083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.932083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.932083 (E_RNA) where: Base-Base interactions energy: -582.113 where: short stacking energy: -260.924 Base-Backbone interact. energy: -0.784 local terms energy: -281.035631 where: bonds (distance) C4'-P energy: -58.023 bonds (distance) P-C4' energy: -58.481 flat angles C4'-P-C4' energy: -64.126 flat angles P-C4'-P energy: -40.691 tors. eta vs tors. theta energy: -59.715 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: 4, replica: 1 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -847.997853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.997853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.997853 (E_RNA) where: Base-Base interactions energy: -571.570 where: short stacking energy: -255.621 Base-Backbone interact. energy: -0.497 local terms energy: -275.930833 where: bonds (distance) C4'-P energy: -62.438 bonds (distance) P-C4' energy: -55.822 flat angles C4'-P-C4' energy: -66.274 flat angles P-C4'-P energy: -32.087 tors. eta vs tors. theta energy: -59.311 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: 5, replica: 3 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -792.140943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.140943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.140943 (E_RNA) where: Base-Base interactions energy: -538.246 where: short stacking energy: -223.940 Base-Backbone interact. energy: -0.996 local terms energy: -252.899247 where: bonds (distance) C4'-P energy: -47.247 bonds (distance) P-C4' energy: -56.984 flat angles C4'-P-C4' energy: -56.747 flat angles P-C4'-P energy: -33.038 tors. eta vs tors. theta energy: -58.884 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: 6, replica: 4 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -703.363511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.363511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.363511 (E_RNA) where: Base-Base interactions energy: -431.722 where: short stacking energy: -200.670 Base-Backbone interact. energy: -1.952 local terms energy: -269.689382 where: bonds (distance) C4'-P energy: -57.158 bonds (distance) P-C4' energy: -64.723 flat angles C4'-P-C4' energy: -55.818 flat angles P-C4'-P energy: -35.535 tors. eta vs tors. theta energy: -56.456 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: 10 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -559.115425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.115425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.115425 (E_RNA) where: Base-Base interactions energy: -340.742 where: short stacking energy: -153.871 Base-Backbone interact. energy: -1.140 local terms energy: -217.234030 where: bonds (distance) C4'-P energy: -61.440 bonds (distance) P-C4' energy: -43.328 flat angles C4'-P-C4' energy: -50.838 flat angles P-C4'-P energy: -33.755 tors. eta vs tors. theta energy: -27.873 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: 8, replica: 5 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -516.895480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.895480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.895480 (E_RNA) where: Base-Base interactions energy: -297.637 where: short stacking energy: -125.543 Base-Backbone interact. energy: 0.955 local terms energy: -220.212815 where: bonds (distance) C4'-P energy: -47.547 bonds (distance) P-C4' energy: -61.401 flat angles C4'-P-C4' energy: -64.349 flat angles P-C4'-P energy: -36.376 tors. eta vs tors. theta energy: -10.541 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: 9, replica: 7 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -352.970944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.970944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.970944 (E_RNA) where: Base-Base interactions energy: -176.223 where: short stacking energy: -105.619 Base-Backbone interact. energy: -0.349 local terms energy: -176.398751 where: bonds (distance) C4'-P energy: -47.146 bonds (distance) P-C4' energy: -58.558 flat angles C4'-P-C4' energy: -48.433 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -7.381 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: 2 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -358.026593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.026593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.026593 (E_RNA) where: Base-Base interactions energy: -186.509 where: short stacking energy: -113.842 Base-Backbone interact. energy: 1.792 local terms energy: -173.309059 where: bonds (distance) C4'-P energy: -40.709 bonds (distance) P-C4' energy: -50.014 flat angles C4'-P-C4' energy: -39.673 flat angles P-C4'-P energy: -38.345 tors. eta vs tors. theta energy: -4.568 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: 1, replica: 6 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1005.166695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.166695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.166695 (E_RNA) where: Base-Base interactions energy: -673.796 where: short stacking energy: -301.473 Base-Backbone interact. energy: -0.557 local terms energy: -330.813818 where: bonds (distance) C4'-P energy: -54.913 bonds (distance) P-C4' energy: -62.253 flat angles C4'-P-C4' energy: -78.114 flat angles P-C4'-P energy: -47.410 tors. eta vs tors. theta energy: -88.125 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: 2, replica: 9 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -973.249758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.249758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.249758 (E_RNA) where: Base-Base interactions energy: -663.396 where: short stacking energy: -257.592 Base-Backbone interact. energy: -2.608 local terms energy: -307.246208 where: bonds (distance) C4'-P energy: -55.476 bonds (distance) P-C4' energy: -62.611 flat angles C4'-P-C4' energy: -65.228 flat angles P-C4'-P energy: -52.772 tors. eta vs tors. theta energy: -71.159 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: 3, replica: 8 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -836.807020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.807020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.807020 (E_RNA) where: Base-Base interactions energy: -564.687 where: short stacking energy: -256.899 Base-Backbone interact. energy: -0.092 local terms energy: -272.027897 where: bonds (distance) C4'-P energy: -52.353 bonds (distance) P-C4' energy: -60.785 flat angles C4'-P-C4' energy: -55.282 flat angles P-C4'-P energy: -40.281 tors. eta vs tors. theta energy: -63.327 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: 4, replica: 1 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -857.509246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.509246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.509246 (E_RNA) where: Base-Base interactions energy: -586.958 where: short stacking energy: -273.158 Base-Backbone interact. energy: -0.577 local terms energy: -269.974065 where: bonds (distance) C4'-P energy: -47.730 bonds (distance) P-C4' energy: -53.453 flat angles C4'-P-C4' energy: -53.627 flat angles P-C4'-P energy: -43.906 tors. eta vs tors. theta energy: -71.258 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: 5, replica: 3 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -804.711875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.711875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.711875 (E_RNA) where: Base-Base interactions energy: -552.769 where: short stacking energy: -241.537 Base-Backbone interact. energy: -0.527 local terms energy: -251.415522 where: bonds (distance) C4'-P energy: -62.468 bonds (distance) P-C4' energy: -48.497 flat angles C4'-P-C4' energy: -58.495 flat angles P-C4'-P energy: -28.781 tors. eta vs tors. theta energy: -53.175 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: 6, replica: 4 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -698.422873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.422873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.422873 (E_RNA) where: Base-Base interactions energy: -440.357 where: short stacking energy: -211.802 Base-Backbone interact. energy: -1.211 local terms energy: -256.855382 where: bonds (distance) C4'-P energy: -59.255 bonds (distance) P-C4' energy: -61.249 flat angles C4'-P-C4' energy: -55.350 flat angles P-C4'-P energy: -34.790 tors. eta vs tors. theta energy: -46.210 Dist. restrs. and SS energy: 0.000 (S_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: 271 Temperature: 1.200000 Total energy: -566.528852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.528852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.528852 (E_RNA) where: Base-Base interactions energy: -347.302 where: short stacking energy: -164.536 Base-Backbone interact. energy: 0.294 local terms energy: -219.520741 where: bonds (distance) C4'-P energy: -57.160 bonds (distance) P-C4' energy: -61.448 flat angles C4'-P-C4' energy: -54.084 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -22.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -497.384614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.384614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.384614 (E_RNA) where: Base-Base interactions energy: -290.114 where: short stacking energy: -112.351 Base-Backbone interact. energy: -1.557 local terms energy: -205.712897 where: bonds (distance) C4'-P energy: -53.166 bonds (distance) P-C4' energy: -68.446 flat angles C4'-P-C4' energy: -46.593 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -14.307 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: 9, replica: 7 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -389.643616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.643616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.643616 (E_RNA) where: Base-Base interactions energy: -200.272 where: short stacking energy: -124.072 Base-Backbone interact. energy: -1.058 local terms energy: -188.314054 where: bonds (distance) C4'-P energy: -50.188 bonds (distance) P-C4' energy: -57.684 flat angles C4'-P-C4' energy: -38.522 flat angles P-C4'-P energy: -28.065 tors. eta vs tors. theta energy: -13.854 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: 2 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -321.778955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.778955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.778955 (E_RNA) where: Base-Base interactions energy: -158.389 where: short stacking energy: -98.469 Base-Backbone interact. energy: 2.729 local terms energy: -166.118485 where: bonds (distance) C4'-P energy: -40.085 bonds (distance) P-C4' energy: -62.460 flat angles C4'-P-C4' energy: -45.569 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: 8.627 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: 1, replica: 9 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -1000.822243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.822243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.822243 (E_RNA) where: Base-Base interactions energy: -686.710 where: short stacking energy: -292.750 Base-Backbone interact. energy: 1.081 local terms energy: -315.193517 where: bonds (distance) C4'-P energy: -59.378 bonds (distance) P-C4' energy: -55.012 flat angles C4'-P-C4' energy: -71.704 flat angles P-C4'-P energy: -42.575 tors. eta vs tors. theta energy: -86.525 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: 2, replica: 6 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -980.813187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.813187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.813187 (E_RNA) where: Base-Base interactions energy: -666.251 where: short stacking energy: -280.634 Base-Backbone interact. energy: -0.070 local terms energy: -314.492107 where: bonds (distance) C4'-P energy: -53.999 bonds (distance) P-C4' energy: -63.135 flat angles C4'-P-C4' energy: -62.211 flat angles P-C4'-P energy: -44.105 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: 3, replica: 8 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -833.125684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.125684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.125684 (E_RNA) where: Base-Base interactions energy: -543.464 where: short stacking energy: -239.036 Base-Backbone interact. energy: -0.855 local terms energy: -288.807007 where: bonds (distance) C4'-P energy: -61.868 bonds (distance) P-C4' energy: -59.783 flat angles C4'-P-C4' energy: -60.830 flat angles P-C4'-P energy: -37.277 tors. eta vs tors. theta energy: -69.049 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: 4, replica: 1 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -861.271683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.271683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.271683 (E_RNA) where: Base-Base interactions energy: -576.084 where: short stacking energy: -248.714 Base-Backbone interact. energy: -0.072 local terms energy: -285.116153 where: bonds (distance) C4'-P energy: -53.701 bonds (distance) P-C4' energy: -66.335 flat angles C4'-P-C4' energy: -53.335 flat angles P-C4'-P energy: -39.125 tors. eta vs tors. theta energy: -72.621 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: 5, replica: 3 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -786.592882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.592882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.592882 (E_RNA) where: Base-Base interactions energy: -523.407 where: short stacking energy: -241.915 Base-Backbone interact. energy: -1.606 local terms energy: -261.580296 where: bonds (distance) C4'-P energy: -49.357 bonds (distance) P-C4' energy: -47.274 flat angles C4'-P-C4' energy: -62.415 flat angles P-C4'-P energy: -45.312 tors. eta vs tors. theta energy: -57.223 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: 4 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -662.588943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.588943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.588943 (E_RNA) where: Base-Base interactions energy: -403.173 where: short stacking energy: -200.332 Base-Backbone interact. energy: -1.557 local terms energy: -257.858758 where: bonds (distance) C4'-P energy: -55.773 bonds (distance) P-C4' energy: -64.874 flat angles C4'-P-C4' energy: -61.566 flat angles P-C4'-P energy: -29.309 tors. eta vs tors. theta energy: -46.337 Dist. restrs. and SS energy: 0.000 (S_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: 272 Temperature: 1.200000 Total energy: -566.247091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.247091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.247091 (E_RNA) where: Base-Base interactions energy: -337.776 where: short stacking energy: -169.239 Base-Backbone interact. energy: -0.349 local terms energy: -228.121907 where: bonds (distance) C4'-P energy: -44.685 bonds (distance) P-C4' energy: -60.341 flat angles C4'-P-C4' energy: -58.047 flat angles P-C4'-P energy: -35.201 tors. eta vs tors. theta energy: -29.849 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: 8, replica: 5 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -494.004553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.004553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.004553 (E_RNA) where: Base-Base interactions energy: -298.636 where: short stacking energy: -144.484 Base-Backbone interact. energy: 0.697 local terms energy: -196.066207 where: bonds (distance) C4'-P energy: -44.615 bonds (distance) P-C4' energy: -53.405 flat angles C4'-P-C4' energy: -59.789 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -13.978 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: 9, replica: 7 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -376.993470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.993470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.993470 (E_RNA) where: Base-Base interactions energy: -178.535 where: short stacking energy: -110.511 Base-Backbone interact. energy: 0.528 local terms energy: -198.986252 where: bonds (distance) C4'-P energy: -50.238 bonds (distance) P-C4' energy: -57.991 flat angles C4'-P-C4' energy: -48.667 flat angles P-C4'-P energy: -32.192 tors. eta vs tors. theta energy: -9.899 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: 10, replica: 2 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -321.454118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.454118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.454118 (E_RNA) where: Base-Base interactions energy: -155.627 where: short stacking energy: -107.993 Base-Backbone interact. energy: -0.737 local terms energy: -165.090208 where: bonds (distance) C4'-P energy: -36.747 bonds (distance) P-C4' energy: -57.276 flat angles C4'-P-C4' energy: -43.492 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -5.115 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: 1, replica: 9 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -995.018186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.018186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.018186 (E_RNA) where: Base-Base interactions energy: -689.236 where: short stacking energy: -293.558 Base-Backbone interact. energy: -0.318 local terms energy: -305.464489 where: bonds (distance) C4'-P energy: -63.040 bonds (distance) P-C4' energy: -59.368 flat angles C4'-P-C4' energy: -59.572 flat angles P-C4'-P energy: -42.464 tors. eta vs tors. theta energy: -81.021 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: 2, replica: 6 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -987.197864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.197864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.197864 (E_RNA) where: Base-Base interactions energy: -663.954 where: short stacking energy: -302.270 Base-Backbone interact. energy: -0.006 local terms energy: -323.237722 where: bonds (distance) C4'-P energy: -61.718 bonds (distance) P-C4' energy: -65.045 flat angles C4'-P-C4' energy: -65.159 flat angles P-C4'-P energy: -41.695 tors. eta vs tors. theta energy: -89.621 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: 3, replica: 8 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -844.997974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.997974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.997974 (E_RNA) where: Base-Base interactions energy: -547.904 where: short stacking energy: -237.261 Base-Backbone interact. energy: -0.777 local terms energy: -296.316937 where: bonds (distance) C4'-P energy: -62.474 bonds (distance) P-C4' energy: -63.350 flat angles C4'-P-C4' energy: -66.841 flat angles P-C4'-P energy: -43.286 tors. eta vs tors. theta energy: -60.367 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: 4, replica: 1 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -834.777009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.777009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.777009 (E_RNA) where: Base-Base interactions energy: -547.153 where: short stacking energy: -250.488 Base-Backbone interact. energy: -1.273 local terms energy: -286.351492 where: bonds (distance) C4'-P energy: -57.476 bonds (distance) P-C4' energy: -60.233 flat angles C4'-P-C4' energy: -63.596 flat angles P-C4'-P energy: -42.967 tors. eta vs tors. theta energy: -62.080 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: 5, replica: 3 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -803.704854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.704854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.704854 (E_RNA) where: Base-Base interactions energy: -517.149 where: short stacking energy: -239.263 Base-Backbone interact. energy: -1.724 local terms energy: -284.831771 where: bonds (distance) C4'-P energy: -50.820 bonds (distance) P-C4' energy: -63.690 flat angles C4'-P-C4' energy: -61.543 flat angles P-C4'-P energy: -39.043 tors. eta vs tors. theta energy: -69.735 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: 6, replica: 4 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -649.825282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.825282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.825282 (E_RNA) where: Base-Base interactions energy: -417.201 where: short stacking energy: -189.726 Base-Backbone interact. energy: 1.120 local terms energy: -233.743725 where: bonds (distance) C4'-P energy: -54.393 bonds (distance) P-C4' energy: -58.761 flat angles C4'-P-C4' energy: -46.712 flat angles P-C4'-P energy: -33.108 tors. eta vs tors. theta energy: -40.770 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: 7, replica: 10 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -583.209721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.209721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.209721 (E_RNA) where: Base-Base interactions energy: -341.758 where: short stacking energy: -167.050 Base-Backbone interact. energy: -1.741 local terms energy: -239.710624 where: bonds (distance) C4'-P energy: -52.039 bonds (distance) P-C4' energy: -52.473 flat angles C4'-P-C4' energy: -53.527 flat angles P-C4'-P energy: -39.183 tors. eta vs tors. theta energy: -42.489 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: 8, replica: 5 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -512.515066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.515066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.515066 (E_RNA) where: Base-Base interactions energy: -304.177 where: short stacking energy: -129.905 Base-Backbone interact. energy: -1.074 local terms energy: -207.264122 where: bonds (distance) C4'-P energy: -57.169 bonds (distance) P-C4' energy: -52.924 flat angles C4'-P-C4' energy: -53.311 flat angles P-C4'-P energy: -33.199 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: 7 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -374.482945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.482945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.482945 (E_RNA) where: Base-Base interactions energy: -188.194 where: short stacking energy: -105.653 Base-Backbone interact. energy: -0.511 local terms energy: -185.777945 where: bonds (distance) C4'-P energy: -60.276 bonds (distance) P-C4' energy: -33.104 flat angles C4'-P-C4' energy: -61.106 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -10.587 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: 10, replica: 2 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -398.613031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.613031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.613031 (E_RNA) where: Base-Base interactions energy: -196.212 where: short stacking energy: -119.262 Base-Backbone interact. energy: 0.560 local terms energy: -202.961377 where: bonds (distance) C4'-P energy: -55.038 bonds (distance) P-C4' energy: -62.584 flat angles C4'-P-C4' energy: -41.341 flat angles P-C4'-P energy: -33.385 tors. eta vs tors. theta energy: -10.614 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: 1, replica: 9 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -1020.275132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.275132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.275132 (E_RNA) where: Base-Base interactions energy: -688.541 where: short stacking energy: -282.940 Base-Backbone interact. energy: -1.657 local terms energy: -330.077872 where: bonds (distance) C4'-P energy: -64.865 bonds (distance) P-C4' energy: -69.455 flat angles C4'-P-C4' energy: -67.943 flat angles P-C4'-P energy: -41.447 tors. eta vs tors. theta energy: -86.368 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: 2, replica: 6 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -977.287116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.287116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.287116 (E_RNA) where: Base-Base interactions energy: -671.205 where: short stacking energy: -283.605 Base-Backbone interact. energy: -1.010 local terms energy: -305.072529 where: bonds (distance) C4'-P energy: -56.694 bonds (distance) P-C4' energy: -60.935 flat angles C4'-P-C4' energy: -55.691 flat angles P-C4'-P energy: -46.770 tors. eta vs tors. theta energy: -84.983 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: 3, replica: 1 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -875.322481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.322481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.322481 (E_RNA) where: Base-Base interactions energy: -581.661 where: short stacking energy: -264.613 Base-Backbone interact. energy: 1.190 local terms energy: -294.850886 where: bonds (distance) C4'-P energy: -52.583 bonds (distance) P-C4' energy: -57.297 flat angles C4'-P-C4' energy: -62.174 flat angles P-C4'-P energy: -46.295 tors. eta vs tors. theta energy: -76.501 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: 4, replica: 8 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -815.645106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.645106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.645106 (E_RNA) where: Base-Base interactions energy: -535.057 where: short stacking energy: -235.932 Base-Backbone interact. energy: 0.914 local terms energy: -281.501913 where: bonds (distance) C4'-P energy: -56.791 bonds (distance) P-C4' energy: -64.204 flat angles C4'-P-C4' energy: -58.114 flat angles P-C4'-P energy: -42.063 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: 5, replica: 3 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -768.505783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.505783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.505783 (E_RNA) where: Base-Base interactions energy: -514.905 where: short stacking energy: -224.043 Base-Backbone interact. energy: 0.986 local terms energy: -254.586909 where: bonds (distance) C4'-P energy: -52.535 bonds (distance) P-C4' energy: -54.155 flat angles C4'-P-C4' energy: -56.225 flat angles P-C4'-P energy: -41.709 tors. eta vs tors. theta energy: -49.963 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: 6, replica: 4 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -658.634832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.634832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.634832 (E_RNA) where: Base-Base interactions energy: -419.537 where: short stacking energy: -199.774 Base-Backbone interact. energy: -3.317 local terms energy: -235.780726 where: bonds (distance) C4'-P energy: -50.391 bonds (distance) P-C4' energy: -47.662 flat angles C4'-P-C4' energy: -56.239 flat angles P-C4'-P energy: -29.508 tors. eta vs tors. theta energy: -51.980 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: 7, replica: 10 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -577.327731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.327731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.327731 (E_RNA) where: Base-Base interactions energy: -329.166 where: short stacking energy: -152.410 Base-Backbone interact. energy: -0.113 local terms energy: -248.048031 where: bonds (distance) C4'-P energy: -66.056 bonds (distance) P-C4' energy: -62.178 flat angles C4'-P-C4' energy: -58.741 flat angles P-C4'-P energy: -32.062 tors. eta vs tors. theta energy: -29.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -448.130132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.130132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.130132 (E_RNA) where: Base-Base interactions energy: -236.686 where: short stacking energy: -133.832 Base-Backbone interact. energy: 0.254 local terms energy: -211.698160 where: bonds (distance) C4'-P energy: -51.923 bonds (distance) P-C4' energy: -65.002 flat angles C4'-P-C4' energy: -48.807 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -18.816 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: 9, replica: 2 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -423.337835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.337835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.337835 (E_RNA) where: Base-Base interactions energy: -240.896 where: short stacking energy: -121.218 Base-Backbone interact. energy: 3.322 local terms energy: -185.764594 where: bonds (distance) C4'-P energy: -48.333 bonds (distance) P-C4' energy: -53.982 flat angles C4'-P-C4' energy: -51.322 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -5.201 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: 10, replica: 7 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -356.927712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.927712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.927712 (E_RNA) where: Base-Base interactions energy: -178.015 where: short stacking energy: -97.431 Base-Backbone interact. energy: 4.124 local terms energy: -183.036885 where: bonds (distance) C4'-P energy: -48.837 bonds (distance) P-C4' energy: -53.168 flat angles C4'-P-C4' energy: -47.193 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -7.655 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: 1, replica: 9 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1003.093969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.093969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.093969 (E_RNA) where: Base-Base interactions energy: -676.526 where: short stacking energy: -283.938 Base-Backbone interact. energy: -1.346 local terms energy: -325.221784 where: bonds (distance) C4'-P energy: -60.198 bonds (distance) P-C4' energy: -65.031 flat angles C4'-P-C4' energy: -70.590 flat angles P-C4'-P energy: -51.247 tors. eta vs tors. theta energy: -78.156 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: 2, replica: 6 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -982.710397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.710397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.710397 (E_RNA) where: Base-Base interactions energy: -671.914 where: short stacking energy: -306.588 Base-Backbone interact. energy: -0.232 local terms energy: -310.564388 where: bonds (distance) C4'-P energy: -56.569 bonds (distance) P-C4' energy: -56.374 flat angles C4'-P-C4' energy: -64.528 flat angles P-C4'-P energy: -43.146 tors. eta vs tors. theta energy: -89.948 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: 3, replica: 1 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -897.327349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.327349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.327349 (E_RNA) where: Base-Base interactions energy: -598.677 where: short stacking energy: -266.642 Base-Backbone interact. energy: 0.691 local terms energy: -299.340995 where: bonds (distance) C4'-P energy: -57.731 bonds (distance) P-C4' energy: -64.366 flat angles C4'-P-C4' energy: -57.650 flat angles P-C4'-P energy: -49.111 tors. eta vs tors. theta energy: -70.484 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: 4, replica: 8 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -827.059971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.059971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.059971 (E_RNA) where: Base-Base interactions energy: -554.151 where: short stacking energy: -250.073 Base-Backbone interact. energy: -0.521 local terms energy: -272.387208 where: bonds (distance) C4'-P energy: -52.754 bonds (distance) P-C4' energy: -58.703 flat angles C4'-P-C4' energy: -63.225 flat angles P-C4'-P energy: -32.406 tors. eta vs tors. theta energy: -65.300 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: 3 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -788.247726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.247726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.247726 (E_RNA) where: Base-Base interactions energy: -522.782 where: short stacking energy: -231.535 Base-Backbone interact. energy: 0.197 local terms energy: -265.662029 where: bonds (distance) C4'-P energy: -46.391 bonds (distance) P-C4' energy: -52.078 flat angles C4'-P-C4' energy: -57.336 flat angles P-C4'-P energy: -47.405 tors. eta vs tors. theta energy: -62.452 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: 6, replica: 4 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -656.339570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.339570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.339570 (E_RNA) where: Base-Base interactions energy: -416.850 where: short stacking energy: -196.212 Base-Backbone interact. energy: 4.589 local terms energy: -244.077983 where: bonds (distance) C4'-P energy: -59.852 bonds (distance) P-C4' energy: -49.297 flat angles C4'-P-C4' energy: -65.264 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -42.299 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: 7, replica: 10 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -554.088139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.088139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.088139 (E_RNA) where: Base-Base interactions energy: -328.832 where: short stacking energy: -149.401 Base-Backbone interact. energy: -1.575 local terms energy: -223.681176 where: bonds (distance) C4'-P energy: -56.273 bonds (distance) P-C4' energy: -56.143 flat angles C4'-P-C4' energy: -58.500 flat angles P-C4'-P energy: -29.356 tors. eta vs tors. theta energy: -23.410 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: 8, replica: 5 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -481.584653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.584653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.584653 (E_RNA) where: Base-Base interactions energy: -291.066 where: short stacking energy: -141.017 Base-Backbone interact. energy: -0.056 local terms energy: -190.462649 where: bonds (distance) C4'-P energy: -53.392 bonds (distance) P-C4' energy: -42.907 flat angles C4'-P-C4' energy: -45.876 flat angles P-C4'-P energy: -31.796 tors. eta vs tors. theta energy: -16.491 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: 9, replica: 2 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -444.219825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.219825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.219825 (E_RNA) where: Base-Base interactions energy: -256.486 where: short stacking energy: -143.265 Base-Backbone interact. energy: -0.201 local terms energy: -187.533257 where: bonds (distance) C4'-P energy: -49.644 bonds (distance) P-C4' energy: -49.460 flat angles C4'-P-C4' energy: -46.305 flat angles P-C4'-P energy: -30.098 tors. eta vs tors. theta energy: -12.026 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: 10, replica: 7 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -343.666275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.666275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.666275 (E_RNA) where: Base-Base interactions energy: -151.424 where: short stacking energy: -86.298 Base-Backbone interact. energy: -0.359 local terms energy: -191.883723 where: bonds (distance) C4'-P energy: -55.402 bonds (distance) P-C4' energy: -58.275 flat angles C4'-P-C4' energy: -37.469 flat angles P-C4'-P energy: -36.486 tors. eta vs tors. theta energy: -4.252 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: 1, replica: 9 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -998.729138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.729138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.729138 (E_RNA) where: Base-Base interactions energy: -683.580 where: short stacking energy: -301.031 Base-Backbone interact. energy: -1.498 local terms energy: -313.650957 where: bonds (distance) C4'-P energy: -67.172 bonds (distance) P-C4' energy: -59.900 flat angles C4'-P-C4' energy: -65.129 flat angles P-C4'-P energy: -40.706 tors. eta vs tors. theta energy: -80.743 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: 2, replica: 6 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -998.014070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.014070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.014070 (E_RNA) where: Base-Base interactions energy: -677.056 where: short stacking energy: -313.099 Base-Backbone interact. energy: -0.813 local terms energy: -320.144614 where: bonds (distance) C4'-P energy: -56.843 bonds (distance) P-C4' energy: -52.136 flat angles C4'-P-C4' energy: -68.315 flat angles P-C4'-P energy: -43.835 tors. eta vs tors. theta energy: -99.016 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: 3, replica: 1 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -896.109172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.109172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.109172 (E_RNA) where: Base-Base interactions energy: -586.859 where: short stacking energy: -269.729 Base-Backbone interact. energy: -2.073 local terms energy: -307.177762 where: bonds (distance) C4'-P energy: -56.917 bonds (distance) P-C4' energy: -63.959 flat angles C4'-P-C4' energy: -72.465 flat angles P-C4'-P energy: -44.055 tors. eta vs tors. theta energy: -69.782 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: 4, replica: 8 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -816.138810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.138810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.138810 (E_RNA) where: Base-Base interactions energy: -536.547 where: short stacking energy: -242.952 Base-Backbone interact. energy: -1.311 local terms energy: -278.281182 where: bonds (distance) C4'-P energy: -51.559 bonds (distance) P-C4' energy: -59.790 flat angles C4'-P-C4' energy: -62.862 flat angles P-C4'-P energy: -45.130 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: 5, replica: 3 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -800.219871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.219871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.219871 (E_RNA) where: Base-Base interactions energy: -524.570 where: short stacking energy: -246.248 Base-Backbone interact. energy: 0.757 local terms energy: -276.406488 where: bonds (distance) C4'-P energy: -47.890 bonds (distance) P-C4' energy: -58.094 flat angles C4'-P-C4' energy: -61.038 flat angles P-C4'-P energy: -43.440 tors. eta vs tors. theta energy: -65.943 Dist. restrs. and SS energy: 0.000 (S_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: 276 Temperature: 1.150000 Total energy: -656.545609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.545609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.545609 (E_RNA) where: Base-Base interactions energy: -398.153 where: short stacking energy: -184.962 Base-Backbone interact. energy: -1.392 local terms energy: -257.000237 where: bonds (distance) C4'-P energy: -54.759 bonds (distance) P-C4' energy: -55.779 flat angles C4'-P-C4' energy: -58.042 flat angles P-C4'-P energy: -46.675 tors. eta vs tors. theta energy: -41.745 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: 7, replica: 10 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -552.451376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.451376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.451376 (E_RNA) where: Base-Base interactions energy: -339.349 where: short stacking energy: -161.831 Base-Backbone interact. energy: -0.756 local terms energy: -212.345926 where: bonds (distance) C4'-P energy: -43.201 bonds (distance) P-C4' energy: -55.723 flat angles C4'-P-C4' energy: -51.620 flat angles P-C4'-P energy: -31.544 tors. eta vs tors. theta energy: -30.259 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: 8, replica: 5 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -458.220462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.220462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.220462 (E_RNA) where: Base-Base interactions energy: -245.672 where: short stacking energy: -130.593 Base-Backbone interact. energy: -0.695 local terms energy: -211.853501 where: bonds (distance) C4'-P energy: -57.606 bonds (distance) P-C4' energy: -59.293 flat angles C4'-P-C4' energy: -51.743 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -23.959 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: 2 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -403.379880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.379880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.379880 (E_RNA) where: Base-Base interactions energy: -204.209 where: short stacking energy: -133.611 Base-Backbone interact. energy: -0.488 local terms energy: -198.682803 where: bonds (distance) C4'-P energy: -49.071 bonds (distance) P-C4' energy: -55.914 flat angles C4'-P-C4' energy: -47.959 flat angles P-C4'-P energy: -31.727 tors. eta vs tors. theta energy: -14.012 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: 7 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -350.127200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.127200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.127200 (E_RNA) where: Base-Base interactions energy: -170.090 where: short stacking energy: -105.959 Base-Backbone interact. energy: 1.802 local terms energy: -181.838731 where: bonds (distance) C4'-P energy: -45.437 bonds (distance) P-C4' energy: -52.873 flat angles C4'-P-C4' energy: -47.883 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -14.891 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: 9 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -991.935134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.935134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.935134 (E_RNA) where: Base-Base interactions energy: -660.645 where: short stacking energy: -290.476 Base-Backbone interact. energy: -1.089 local terms energy: -330.201629 where: bonds (distance) C4'-P energy: -72.431 bonds (distance) P-C4' energy: -69.593 flat angles C4'-P-C4' energy: -65.481 flat angles P-C4'-P energy: -41.138 tors. eta vs tors. theta energy: -81.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -995.497222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.497222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.497222 (E_RNA) where: Base-Base interactions energy: -667.935 where: short stacking energy: -316.811 Base-Backbone interact. energy: -0.286 local terms energy: -327.276093 where: bonds (distance) C4'-P energy: -56.646 bonds (distance) P-C4' energy: -56.848 flat angles C4'-P-C4' energy: -76.137 flat angles P-C4'-P energy: -41.349 tors. eta vs tors. theta energy: -96.296 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: 3, replica: 1 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -907.415089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.415089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.415089 (E_RNA) where: Base-Base interactions energy: -603.549 where: short stacking energy: -297.044 Base-Backbone interact. energy: 0.018 local terms energy: -303.884737 where: bonds (distance) C4'-P energy: -61.055 bonds (distance) P-C4' energy: -62.020 flat angles C4'-P-C4' energy: -65.828 flat angles P-C4'-P energy: -37.299 tors. eta vs tors. theta energy: -77.682 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: 4, replica: 3 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -854.613457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.613457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.613457 (E_RNA) where: Base-Base interactions energy: -568.761 where: short stacking energy: -261.994 Base-Backbone interact. energy: 2.326 local terms energy: -288.178931 where: bonds (distance) C4'-P energy: -54.412 bonds (distance) P-C4' energy: -60.163 flat angles C4'-P-C4' energy: -62.601 flat angles P-C4'-P energy: -40.568 tors. eta vs tors. theta energy: -70.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -778.144537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.144537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.144537 (E_RNA) where: Base-Base interactions energy: -530.795 where: short stacking energy: -219.740 Base-Backbone interact. energy: -1.826 local terms energy: -245.523681 where: bonds (distance) C4'-P energy: -48.641 bonds (distance) P-C4' energy: -51.359 flat angles C4'-P-C4' energy: -68.815 flat angles P-C4'-P energy: -31.233 tors. eta vs tors. theta energy: -45.475 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: 6, replica: 4 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -669.996975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.996975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.996975 (E_RNA) where: Base-Base interactions energy: -424.798 where: short stacking energy: -203.618 Base-Backbone interact. energy: 1.891 local terms energy: -247.090115 where: bonds (distance) C4'-P energy: -52.643 bonds (distance) P-C4' energy: -70.486 flat angles C4'-P-C4' energy: -49.379 flat angles P-C4'-P energy: -35.638 tors. eta vs tors. theta energy: -38.945 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: 7, replica: 10 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -533.709765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.709765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.709765 (E_RNA) where: Base-Base interactions energy: -315.321 where: short stacking energy: -147.629 Base-Backbone interact. energy: 1.592 local terms energy: -219.980871 where: bonds (distance) C4'-P energy: -44.138 bonds (distance) P-C4' energy: -65.368 flat angles C4'-P-C4' energy: -52.713 flat angles P-C4'-P energy: -35.742 tors. eta vs tors. theta energy: -22.021 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: 8, replica: 2 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -358.282100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.282100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.282100 (E_RNA) where: Base-Base interactions energy: -186.873 where: short stacking energy: -110.877 Base-Backbone interact. energy: 2.588 local terms energy: -173.997314 where: bonds (distance) C4'-P energy: -37.202 bonds (distance) P-C4' energy: -56.435 flat angles C4'-P-C4' energy: -35.212 flat angles P-C4'-P energy: -36.869 tors. eta vs tors. theta energy: -8.279 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: 5 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -431.463537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.463537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.463537 (E_RNA) where: Base-Base interactions energy: -241.611 where: short stacking energy: -120.641 Base-Backbone interact. energy: -0.252 local terms energy: -189.601135 where: bonds (distance) C4'-P energy: -36.693 bonds (distance) P-C4' energy: -50.053 flat angles C4'-P-C4' energy: -46.668 flat angles P-C4'-P energy: -30.132 tors. eta vs tors. theta energy: -26.055 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: 10, replica: 7 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -349.791501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.791501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.791501 (E_RNA) where: Base-Base interactions energy: -177.968 where: short stacking energy: -116.947 Base-Backbone interact. energy: -1.813 local terms energy: -170.010496 where: bonds (distance) C4'-P energy: -45.189 bonds (distance) P-C4' energy: -43.835 flat angles C4'-P-C4' energy: -52.185 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -14.480 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: 1, replica: 9 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -995.641234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.641234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.641234 (E_RNA) where: Base-Base interactions energy: -665.806 where: short stacking energy: -291.951 Base-Backbone interact. energy: -1.499 local terms energy: -328.336499 where: bonds (distance) C4'-P energy: -65.161 bonds (distance) P-C4' energy: -65.936 flat angles C4'-P-C4' energy: -68.866 flat angles P-C4'-P energy: -43.121 tors. eta vs tors. theta energy: -85.252 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: 2, replica: 6 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -993.970235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.970235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.970235 (E_RNA) where: Base-Base interactions energy: -665.329 where: short stacking energy: -291.839 Base-Backbone interact. energy: 2.454 local terms energy: -331.094962 where: bonds (distance) C4'-P energy: -61.766 bonds (distance) P-C4' energy: -63.113 flat angles C4'-P-C4' energy: -69.260 flat angles P-C4'-P energy: -46.257 tors. eta vs tors. theta energy: -90.699 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: 3, replica: 1 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -911.888339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.888339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.888339 (E_RNA) where: Base-Base interactions energy: -598.056 where: short stacking energy: -268.853 Base-Backbone interact. energy: -1.812 local terms energy: -312.020444 where: bonds (distance) C4'-P energy: -54.286 bonds (distance) P-C4' energy: -66.773 flat angles C4'-P-C4' energy: -71.250 flat angles P-C4'-P energy: -42.395 tors. eta vs tors. theta energy: -77.316 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: 4, replica: 3 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -848.343208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.343208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.343208 (E_RNA) where: Base-Base interactions energy: -562.570 where: short stacking energy: -266.406 Base-Backbone interact. energy: -0.374 local terms energy: -285.399109 where: bonds (distance) C4'-P energy: -58.978 bonds (distance) P-C4' energy: -52.420 flat angles C4'-P-C4' energy: -64.716 flat angles P-C4'-P energy: -42.369 tors. eta vs tors. theta energy: -66.916 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: 5, replica: 8 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -765.361749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.361749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.361749 (E_RNA) where: Base-Base interactions energy: -515.584 where: short stacking energy: -213.114 Base-Backbone interact. energy: 0.814 local terms energy: -250.591966 where: bonds (distance) C4'-P energy: -59.919 bonds (distance) P-C4' energy: -59.409 flat angles C4'-P-C4' energy: -54.370 flat angles P-C4'-P energy: -36.831 tors. eta vs tors. theta energy: -40.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -686.490499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.490499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.490499 (E_RNA) where: Base-Base interactions energy: -457.442 where: short stacking energy: -201.662 Base-Backbone interact. energy: -1.529 local terms energy: -227.519531 where: bonds (distance) C4'-P energy: -59.931 bonds (distance) P-C4' energy: -49.831 flat angles C4'-P-C4' energy: -53.725 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -43.962 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: 10 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -544.245833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.245833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.245833 (E_RNA) where: Base-Base interactions energy: -342.981 where: short stacking energy: -177.229 Base-Backbone interact. energy: -1.501 local terms energy: -199.763719 where: bonds (distance) C4'-P energy: -36.010 bonds (distance) P-C4' energy: -53.428 flat angles C4'-P-C4' energy: -48.951 flat angles P-C4'-P energy: -34.538 tors. eta vs tors. theta energy: -26.837 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: 2 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -406.461177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.461177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.461177 (E_RNA) where: Base-Base interactions energy: -213.112 where: short stacking energy: -108.205 Base-Backbone interact. energy: -0.963 local terms energy: -192.385509 where: bonds (distance) C4'-P energy: -46.114 bonds (distance) P-C4' energy: -59.239 flat angles C4'-P-C4' energy: -59.515 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -4.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -447.383817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.383817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.383817 (E_RNA) where: Base-Base interactions energy: -247.304 where: short stacking energy: -136.997 Base-Backbone interact. energy: -1.103 local terms energy: -198.977041 where: bonds (distance) C4'-P energy: -52.349 bonds (distance) P-C4' energy: -45.825 flat angles C4'-P-C4' energy: -56.846 flat angles P-C4'-P energy: -32.519 tors. eta vs tors. theta energy: -11.438 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: 10, replica: 7 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -326.280003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.280003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.280003 (E_RNA) where: Base-Base interactions energy: -158.034 where: short stacking energy: -94.339 Base-Backbone interact. energy: 0.109 local terms energy: -168.355710 where: bonds (distance) C4'-P energy: -42.860 bonds (distance) P-C4' energy: -52.981 flat angles C4'-P-C4' energy: -49.105 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: 0.138 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: 1, replica: 9 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1025.696161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.696161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.696161 (E_RNA) where: Base-Base interactions energy: -708.382 where: short stacking energy: -297.662 Base-Backbone interact. energy: -1.238 local terms energy: -316.076287 where: bonds (distance) C4'-P energy: -56.163 bonds (distance) P-C4' energy: -65.109 flat angles C4'-P-C4' energy: -74.226 flat angles P-C4'-P energy: -44.036 tors. eta vs tors. theta energy: -76.543 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: 2, replica: 6 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -987.219016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.219016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.219016 (E_RNA) where: Base-Base interactions energy: -663.490 where: short stacking energy: -296.360 Base-Backbone interact. energy: -0.441 local terms energy: -323.287097 where: bonds (distance) C4'-P energy: -61.871 bonds (distance) P-C4' energy: -59.444 flat angles C4'-P-C4' energy: -70.080 flat angles P-C4'-P energy: -37.465 tors. eta vs tors. theta energy: -94.427 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: 3, replica: 1 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -914.115281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.115281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.115281 (E_RNA) where: Base-Base interactions energy: -598.815 where: short stacking energy: -279.508 Base-Backbone interact. energy: -3.120 local terms energy: -312.179966 where: bonds (distance) C4'-P energy: -66.912 bonds (distance) P-C4' energy: -53.344 flat angles C4'-P-C4' energy: -59.367 flat angles P-C4'-P energy: -53.251 tors. eta vs tors. theta energy: -79.306 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: 3 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -857.842884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.842884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.842884 (E_RNA) where: Base-Base interactions energy: -575.029 where: short stacking energy: -268.090 Base-Backbone interact. energy: -0.473 local terms energy: -282.341107 where: bonds (distance) C4'-P energy: -60.617 bonds (distance) P-C4' energy: -60.043 flat angles C4'-P-C4' energy: -54.458 flat angles P-C4'-P energy: -38.473 tors. eta vs tors. theta energy: -68.749 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: 5, replica: 8 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -796.266261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.266261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.266261 (E_RNA) where: Base-Base interactions energy: -532.049 where: short stacking energy: -239.702 Base-Backbone interact. energy: -0.916 local terms energy: -263.301331 where: bonds (distance) C4'-P energy: -49.893 bonds (distance) P-C4' energy: -43.382 flat angles C4'-P-C4' energy: -61.566 flat angles P-C4'-P energy: -41.905 tors. eta vs tors. theta energy: -66.554 Dist. restrs. and SS energy: 0.000 (S_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: 279 Temperature: 1.150000 Total energy: -682.538614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.538614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.538614 (E_RNA) where: Base-Base interactions energy: -453.400 where: short stacking energy: -218.332 Base-Backbone interact. energy: -1.455 local terms energy: -227.683642 where: bonds (distance) C4'-P energy: -57.844 bonds (distance) P-C4' energy: -39.729 flat angles C4'-P-C4' energy: -50.501 flat angles P-C4'-P energy: -36.904 tors. eta vs tors. theta energy: -42.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -585.809575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.809575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.809575 (E_RNA) where: Base-Base interactions energy: -356.880 where: short stacking energy: -184.251 Base-Backbone interact. energy: -0.832 local terms energy: -228.097336 where: bonds (distance) C4'-P energy: -44.407 bonds (distance) P-C4' energy: -61.248 flat angles C4'-P-C4' energy: -63.080 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -32.405 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: 8, replica: 2 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -431.162654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.162654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.162654 (E_RNA) where: Base-Base interactions energy: -254.522 where: short stacking energy: -119.052 Base-Backbone interact. energy: -1.053 local terms energy: -175.587270 where: bonds (distance) C4'-P energy: -43.691 bonds (distance) P-C4' energy: -56.476 flat angles C4'-P-C4' energy: -37.960 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -12.229 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: 5 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -421.346860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.346860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.346860 (E_RNA) where: Base-Base interactions energy: -228.480 where: short stacking energy: -126.808 Base-Backbone interact. energy: -2.532 local terms energy: -190.334645 where: bonds (distance) C4'-P energy: -56.461 bonds (distance) P-C4' energy: -44.280 flat angles C4'-P-C4' energy: -52.948 flat angles P-C4'-P energy: -28.107 tors. eta vs tors. theta energy: -8.539 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: 7 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -329.057292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.057292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.057292 (E_RNA) where: Base-Base interactions energy: -167.378 where: short stacking energy: -92.657 Base-Backbone interact. energy: -0.955 local terms energy: -160.724798 where: bonds (distance) C4'-P energy: -48.888 bonds (distance) P-C4' energy: -54.677 flat angles C4'-P-C4' energy: -35.681 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -6.989 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: 1, replica: 9 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1014.912995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.912995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.912995 (E_RNA) where: Base-Base interactions energy: -703.492 where: short stacking energy: -281.017 Base-Backbone interact. energy: -0.813 local terms energy: -310.608405 where: bonds (distance) C4'-P energy: -56.339 bonds (distance) P-C4' energy: -57.964 flat angles C4'-P-C4' energy: -67.956 flat angles P-C4'-P energy: -44.299 tors. eta vs tors. theta energy: -84.051 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: 2, replica: 6 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -982.827735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.827735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.827735 (E_RNA) where: Base-Base interactions energy: -641.709 where: short stacking energy: -296.370 Base-Backbone interact. energy: -0.385 local terms energy: -340.734517 where: bonds (distance) C4'-P energy: -59.516 bonds (distance) P-C4' energy: -62.313 flat angles C4'-P-C4' energy: -71.030 flat angles P-C4'-P energy: -55.685 tors. eta vs tors. theta energy: -92.190 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: 3 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -867.352524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.352524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.352524 (E_RNA) where: Base-Base interactions energy: -548.839 where: short stacking energy: -258.294 Base-Backbone interact. energy: 0.460 local terms energy: -318.973406 where: bonds (distance) C4'-P energy: -56.578 bonds (distance) P-C4' energy: -70.700 flat angles C4'-P-C4' energy: -68.632 flat angles P-C4'-P energy: -51.280 tors. eta vs tors. theta energy: -71.784 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: 4, replica: 1 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -888.528820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.528820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.528820 (E_RNA) where: Base-Base interactions energy: -590.595 where: short stacking energy: -287.520 Base-Backbone interact. energy: -1.640 local terms energy: -296.294279 where: bonds (distance) C4'-P energy: -47.444 bonds (distance) P-C4' energy: -62.680 flat angles C4'-P-C4' energy: -57.258 flat angles P-C4'-P energy: -43.498 tors. eta vs tors. theta energy: -85.415 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: 5, replica: 8 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -811.878372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.878372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.878372 (E_RNA) where: Base-Base interactions energy: -549.762 where: short stacking energy: -241.190 Base-Backbone interact. energy: -1.109 local terms energy: -261.007673 where: bonds (distance) C4'-P energy: -51.615 bonds (distance) P-C4' energy: -57.875 flat angles C4'-P-C4' energy: -57.517 flat angles P-C4'-P energy: -37.337 tors. eta vs tors. theta energy: -56.663 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: 6, replica: 4 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -643.874348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.874348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.874348 (E_RNA) where: Base-Base interactions energy: -404.251 where: short stacking energy: -186.026 Base-Backbone interact. energy: -3.603 local terms energy: -236.020968 where: bonds (distance) C4'-P energy: -51.244 bonds (distance) P-C4' energy: -52.130 flat angles C4'-P-C4' energy: -52.834 flat angles P-C4'-P energy: -41.054 tors. eta vs tors. theta energy: -38.760 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: 10 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -555.995914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.995914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.995914 (E_RNA) where: Base-Base interactions energy: -349.196 where: short stacking energy: -173.037 Base-Backbone interact. energy: -0.021 local terms energy: -206.779576 where: bonds (distance) C4'-P energy: -56.409 bonds (distance) P-C4' energy: -53.490 flat angles C4'-P-C4' energy: -43.198 flat angles P-C4'-P energy: -31.764 tors. eta vs tors. theta energy: -21.918 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: 2 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -433.476293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.476293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.476293 (E_RNA) where: Base-Base interactions energy: -229.175 where: short stacking energy: -114.286 Base-Backbone interact. energy: -2.338 local terms energy: -201.963093 where: bonds (distance) C4'-P energy: -62.566 bonds (distance) P-C4' energy: -43.179 flat angles C4'-P-C4' energy: -59.451 flat angles P-C4'-P energy: -40.540 tors. eta vs tors. theta energy: 3.774 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: 9, replica: 5 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -412.317650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.317650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.317650 (E_RNA) where: Base-Base interactions energy: -228.822 where: short stacking energy: -118.940 Base-Backbone interact. energy: 0.150 local terms energy: -183.645500 where: bonds (distance) C4'-P energy: -40.618 bonds (distance) P-C4' energy: -51.529 flat angles C4'-P-C4' energy: -47.839 flat angles P-C4'-P energy: -34.888 tors. eta vs tors. theta energy: -8.772 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: 10, replica: 7 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -347.901781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.901781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.901781 (E_RNA) where: Base-Base interactions energy: -167.931 where: short stacking energy: -99.469 Base-Backbone interact. energy: -1.105 local terms energy: -178.866627 where: bonds (distance) C4'-P energy: -37.513 bonds (distance) P-C4' energy: -58.399 flat angles C4'-P-C4' energy: -50.834 flat angles P-C4'-P energy: -32.189 tors. eta vs tors. theta energy: 0.069 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: 1, replica: 9 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1011.176728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.176728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.176728 (E_RNA) where: Base-Base interactions energy: -708.990 where: short stacking energy: -273.622 Base-Backbone interact. energy: -1.849 local terms energy: -300.337617 where: bonds (distance) C4'-P energy: -60.361 bonds (distance) P-C4' energy: -56.095 flat angles C4'-P-C4' energy: -56.972 flat angles P-C4'-P energy: -43.555 tors. eta vs tors. theta energy: -83.355 Dist. restrs. and SS energy: 0.000 (S_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: 281 Temperature: 0.950000 Total energy: -970.052181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.052181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.052181 (E_RNA) where: Base-Base interactions energy: -650.275 where: short stacking energy: -304.962 Base-Backbone interact. energy: -0.258 local terms energy: -319.518306 where: bonds (distance) C4'-P energy: -58.230 bonds (distance) P-C4' energy: -55.074 flat angles C4'-P-C4' energy: -63.259 flat angles P-C4'-P energy: -49.345 tors. eta vs tors. theta energy: -93.610 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: 281 Temperature: 1.000000 Total energy: -858.972768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.972768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.972768 (E_RNA) where: Base-Base interactions energy: -577.060 where: short stacking energy: -261.681 Base-Backbone interact. energy: -1.350 local terms energy: -280.563070 where: bonds (distance) C4'-P energy: -60.756 bonds (distance) P-C4' energy: -48.521 flat angles C4'-P-C4' energy: -55.494 flat angles P-C4'-P energy: -44.060 tors. eta vs tors. theta energy: -71.732 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: 4, replica: 8 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -822.840448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.840448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.840448 (E_RNA) where: Base-Base interactions energy: -563.634 where: short stacking energy: -230.597 Base-Backbone interact. energy: -2.394 local terms energy: -256.812367 where: bonds (distance) C4'-P energy: -44.833 bonds (distance) P-C4' energy: -56.383 flat angles C4'-P-C4' energy: -58.231 flat angles P-C4'-P energy: -38.363 tors. eta vs tors. theta energy: -59.002 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: 1 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -832.173932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.173932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.173932 (E_RNA) where: Base-Base interactions energy: -553.029 where: short stacking energy: -275.459 Base-Backbone interact. energy: -0.876 local terms energy: -278.268497 where: bonds (distance) C4'-P energy: -55.051 bonds (distance) P-C4' energy: -42.884 flat angles C4'-P-C4' energy: -62.115 flat angles P-C4'-P energy: -42.881 tors. eta vs tors. theta energy: -75.338 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: 6, replica: 4 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -683.880059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.880059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.880059 (E_RNA) where: Base-Base interactions energy: -422.428 where: short stacking energy: -214.061 Base-Backbone interact. energy: -1.042 local terms energy: -260.410324 where: bonds (distance) C4'-P energy: -63.842 bonds (distance) P-C4' energy: -50.035 flat angles C4'-P-C4' energy: -55.779 flat angles P-C4'-P energy: -32.165 tors. eta vs tors. theta energy: -58.589 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: 10 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -547.969489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.969489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.969489 (E_RNA) where: Base-Base interactions energy: -318.906 where: short stacking energy: -165.634 Base-Backbone interact. energy: -1.853 local terms energy: -227.211116 where: bonds (distance) C4'-P energy: -49.097 bonds (distance) P-C4' energy: -60.642 flat angles C4'-P-C4' energy: -52.637 flat angles P-C4'-P energy: -32.079 tors. eta vs tors. theta energy: -32.757 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: 5 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -426.658224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.658224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.658224 (E_RNA) where: Base-Base interactions energy: -240.803 where: short stacking energy: -122.063 Base-Backbone interact. energy: 0.117 local terms energy: -185.972374 where: bonds (distance) C4'-P energy: -46.377 bonds (distance) P-C4' energy: -54.258 flat angles C4'-P-C4' energy: -45.185 flat angles P-C4'-P energy: -31.412 tors. eta vs tors. theta energy: -8.741 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: 2 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -396.884086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.884086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.884086 (E_RNA) where: Base-Base interactions energy: -238.263 where: short stacking energy: -126.025 Base-Backbone interact. energy: -0.196 local terms energy: -158.425415 where: bonds (distance) C4'-P energy: -43.671 bonds (distance) P-C4' energy: -47.626 flat angles C4'-P-C4' energy: -46.548 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -3.010 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: 7 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -377.928763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.928763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.928763 (E_RNA) where: Base-Base interactions energy: -196.657 where: short stacking energy: -114.122 Base-Backbone interact. energy: 1.129 local terms energy: -182.401234 where: bonds (distance) C4'-P energy: -55.106 bonds (distance) P-C4' energy: -53.117 flat angles C4'-P-C4' energy: -49.392 flat angles P-C4'-P energy: -27.359 tors. eta vs tors. theta energy: 2.572 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: 1, replica: 6 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -997.735534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.735534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.735534 (E_RNA) where: Base-Base interactions energy: -673.979 where: short stacking energy: -319.193 Base-Backbone interact. energy: -0.106 local terms energy: -323.650375 where: bonds (distance) C4'-P energy: -57.191 bonds (distance) P-C4' energy: -61.097 flat angles C4'-P-C4' energy: -65.453 flat angles P-C4'-P energy: -40.833 tors. eta vs tors. theta energy: -99.077 Dist. restrs. and SS energy: 0.000 (S_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: 282 Temperature: 0.950000 Total energy: -996.006559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.006559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.006559 (E_RNA) where: Base-Base interactions energy: -688.061 where: short stacking energy: -264.536 Base-Backbone interact. energy: -4.528 local terms energy: -303.417667 where: bonds (distance) C4'-P energy: -59.079 bonds (distance) P-C4' energy: -60.122 flat angles C4'-P-C4' energy: -66.754 flat angles P-C4'-P energy: -37.765 tors. eta vs tors. theta energy: -79.697 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: 3 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -864.135475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.135475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.135475 (E_RNA) where: Base-Base interactions energy: -548.488 where: short stacking energy: -275.321 Base-Backbone interact. energy: -1.174 local terms energy: -314.473431 where: bonds (distance) C4'-P energy: -58.591 bonds (distance) P-C4' energy: -60.542 flat angles C4'-P-C4' energy: -67.512 flat angles P-C4'-P energy: -47.700 tors. eta vs tors. theta energy: -80.129 Dist. restrs. and SS energy: 0.000 (S_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: 282 Temperature: 1.050000 Total energy: -849.448954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.448954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.448954 (E_RNA) where: Base-Base interactions energy: -561.257 where: short stacking energy: -248.211 Base-Backbone interact. energy: -1.556 local terms energy: -286.635731 where: bonds (distance) C4'-P energy: -59.609 bonds (distance) P-C4' energy: -54.597 flat angles C4'-P-C4' energy: -58.089 flat angles P-C4'-P energy: -46.306 tors. eta vs tors. theta energy: -68.036 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: 1 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -865.150009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.150009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.150009 (E_RNA) where: Base-Base interactions energy: -572.217 where: short stacking energy: -275.172 Base-Backbone interact. energy: 0.223 local terms energy: -293.156455 where: bonds (distance) C4'-P energy: -56.646 bonds (distance) P-C4' energy: -55.937 flat angles C4'-P-C4' energy: -64.016 flat angles P-C4'-P energy: -42.637 tors. eta vs tors. theta energy: -73.920 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: 6, replica: 4 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -665.617353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.617353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.617353 (E_RNA) where: Base-Base interactions energy: -413.460 where: short stacking energy: -191.232 Base-Backbone interact. energy: -2.502 local terms energy: -249.655588 where: bonds (distance) C4'-P energy: -61.820 bonds (distance) P-C4' energy: -54.337 flat angles C4'-P-C4' energy: -55.726 flat angles P-C4'-P energy: -30.617 tors. eta vs tors. theta energy: -47.155 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: 7, replica: 10 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -591.110115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.110115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.110115 (E_RNA) where: Base-Base interactions energy: -353.119 where: short stacking energy: -166.272 Base-Backbone interact. energy: 0.193 local terms energy: -238.184971 where: bonds (distance) C4'-P energy: -63.232 bonds (distance) P-C4' energy: -52.227 flat angles C4'-P-C4' energy: -67.168 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -29.142 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: 5 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -418.147234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.147234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.147234 (E_RNA) where: Base-Base interactions energy: -239.515 where: short stacking energy: -128.065 Base-Backbone interact. energy: -0.683 local terms energy: -177.949493 where: bonds (distance) C4'-P energy: -54.937 bonds (distance) P-C4' energy: -40.267 flat angles C4'-P-C4' energy: -36.256 flat angles P-C4'-P energy: -30.969 tors. eta vs tors. theta energy: -15.520 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: 282 Temperature: 1.300000 Total energy: -357.822286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.822286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.822286 (E_RNA) where: Base-Base interactions energy: -157.281 where: short stacking energy: -90.497 Base-Backbone interact. energy: -1.043 local terms energy: -199.498725 where: bonds (distance) C4'-P energy: -51.026 bonds (distance) P-C4' energy: -64.965 flat angles C4'-P-C4' energy: -53.549 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -6.298 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: 2 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -360.448913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.448913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.448913 (E_RNA) where: Base-Base interactions energy: -216.929 where: short stacking energy: -111.380 Base-Backbone interact. energy: 0.750 local terms energy: -144.269894 where: bonds (distance) C4'-P energy: -43.310 bonds (distance) P-C4' energy: -46.747 flat angles C4'-P-C4' energy: -36.091 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -4.671 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: 1, replica: 6 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1007.193799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.193799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.193799 (E_RNA) where: Base-Base interactions energy: -673.616 where: short stacking energy: -315.091 Base-Backbone interact. energy: -0.810 local terms energy: -332.767276 where: bonds (distance) C4'-P energy: -56.306 bonds (distance) P-C4' energy: -64.619 flat angles C4'-P-C4' energy: -71.141 flat angles P-C4'-P energy: -46.131 tors. eta vs tors. theta energy: -94.571 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: 9 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -991.746607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.746607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.746607 (E_RNA) where: Base-Base interactions energy: -673.001 where: short stacking energy: -278.730 Base-Backbone interact. energy: -0.767 local terms energy: -317.978824 where: bonds (distance) C4'-P energy: -65.082 bonds (distance) P-C4' energy: -62.402 flat angles C4'-P-C4' energy: -55.969 flat angles P-C4'-P energy: -53.798 tors. eta vs tors. theta energy: -80.728 Dist. restrs. and SS energy: 0.000 (S_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: 283 Temperature: 1.000000 Total energy: -839.346160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.346160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.346160 (E_RNA) where: Base-Base interactions energy: -544.852 where: short stacking energy: -261.854 Base-Backbone interact. energy: -0.143 local terms energy: -294.351411 where: bonds (distance) C4'-P energy: -62.056 bonds (distance) P-C4' energy: -56.751 flat angles C4'-P-C4' energy: -59.500 flat angles P-C4'-P energy: -46.339 tors. eta vs tors. theta energy: -69.706 Dist. restrs. and SS energy: 0.000 (S_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: 283 Temperature: 1.050000 Total energy: -865.881382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.881382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.881382 (E_RNA) where: Base-Base interactions energy: -567.259 where: short stacking energy: -285.462 Base-Backbone interact. energy: -0.523 local terms energy: -298.099249 where: bonds (distance) C4'-P energy: -41.614 bonds (distance) P-C4' energy: -60.645 flat angles C4'-P-C4' energy: -68.677 flat angles P-C4'-P energy: -46.501 tors. eta vs tors. theta energy: -80.662 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: 5, replica: 8 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -794.123855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.123855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.123855 (E_RNA) where: Base-Base interactions energy: -518.777 where: short stacking energy: -240.794 Base-Backbone interact. energy: -0.132 local terms energy: -275.214600 where: bonds (distance) C4'-P energy: -63.266 bonds (distance) P-C4' energy: -54.385 flat angles C4'-P-C4' energy: -57.274 flat angles P-C4'-P energy: -41.868 tors. eta vs tors. theta energy: -58.421 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: 4 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -651.548664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.548664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.548664 (E_RNA) where: Base-Base interactions energy: -402.876 where: short stacking energy: -199.284 Base-Backbone interact. energy: -1.214 local terms energy: -247.459162 where: bonds (distance) C4'-P energy: -52.530 bonds (distance) P-C4' energy: -63.301 flat angles C4'-P-C4' energy: -54.738 flat angles P-C4'-P energy: -36.601 tors. eta vs tors. theta energy: -40.288 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: 7, replica: 10 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -565.787197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.787197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.787197 (E_RNA) where: Base-Base interactions energy: -335.605 where: short stacking energy: -143.397 Base-Backbone interact. energy: 0.056 local terms energy: -230.238241 where: bonds (distance) C4'-P energy: -55.726 bonds (distance) P-C4' energy: -61.289 flat angles C4'-P-C4' energy: -51.968 flat angles P-C4'-P energy: -35.698 tors. eta vs tors. theta energy: -25.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -440.017422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.017422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.017422 (E_RNA) where: Base-Base interactions energy: -224.675 where: short stacking energy: -139.101 Base-Backbone interact. energy: -0.729 local terms energy: -214.612806 where: bonds (distance) C4'-P energy: -46.150 bonds (distance) P-C4' energy: -61.548 flat angles C4'-P-C4' energy: -42.725 flat angles P-C4'-P energy: -42.178 tors. eta vs tors. theta energy: -22.013 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: 9, replica: 7 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -381.416828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.416828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.416828 (E_RNA) where: Base-Base interactions energy: -186.158 where: short stacking energy: -113.249 Base-Backbone interact. energy: 0.731 local terms energy: -195.990648 where: bonds (distance) C4'-P energy: -40.851 bonds (distance) P-C4' energy: -59.721 flat angles C4'-P-C4' energy: -50.003 flat angles P-C4'-P energy: -38.229 tors. eta vs tors. theta energy: -7.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -324.756398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.756398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.756398 (E_RNA) where: Base-Base interactions energy: -151.878 where: short stacking energy: -94.029 Base-Backbone interact. energy: 1.670 local terms energy: -174.548208 where: bonds (distance) C4'-P energy: -49.824 bonds (distance) P-C4' energy: -41.220 flat angles C4'-P-C4' energy: -52.422 flat angles P-C4'-P energy: -28.840 tors. eta vs tors. theta energy: -2.242 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: 1, replica: 9 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -991.185270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.185270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.185270 (E_RNA) where: Base-Base interactions energy: -679.295 where: short stacking energy: -288.963 Base-Backbone interact. energy: -2.205 local terms energy: -309.685392 where: bonds (distance) C4'-P energy: -55.899 bonds (distance) P-C4' energy: -64.925 flat angles C4'-P-C4' energy: -69.788 flat angles P-C4'-P energy: -45.967 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: 2, replica: 6 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -992.229356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.229356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.229356 (E_RNA) where: Base-Base interactions energy: -662.505 where: short stacking energy: -317.360 Base-Backbone interact. energy: 0.077 local terms energy: -329.801454 where: bonds (distance) C4'-P energy: -68.522 bonds (distance) P-C4' energy: -52.447 flat angles C4'-P-C4' energy: -60.987 flat angles P-C4'-P energy: -49.326 tors. eta vs tors. theta energy: -98.520 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: 3, replica: 1 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -916.674779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.674779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.674779 (E_RNA) where: Base-Base interactions energy: -609.982 where: short stacking energy: -280.210 Base-Backbone interact. energy: 1.320 local terms energy: -308.012711 where: bonds (distance) C4'-P energy: -54.821 bonds (distance) P-C4' energy: -56.463 flat angles C4'-P-C4' energy: -72.575 flat angles P-C4'-P energy: -43.212 tors. eta vs tors. theta energy: -80.942 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: 4, replica: 3 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -822.836137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.836137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.836137 (E_RNA) where: Base-Base interactions energy: -553.879 where: short stacking energy: -267.900 Base-Backbone interact. energy: -1.176 local terms energy: -267.781276 where: bonds (distance) C4'-P energy: -45.156 bonds (distance) P-C4' energy: -41.658 flat angles C4'-P-C4' energy: -64.189 flat angles P-C4'-P energy: -41.586 tors. eta vs tors. theta energy: -75.193 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: 5, replica: 8 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -785.127723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.127723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.127723 (E_RNA) where: Base-Base interactions energy: -505.929 where: short stacking energy: -212.541 Base-Backbone interact. energy: -0.361 local terms energy: -278.837742 where: bonds (distance) C4'-P energy: -57.197 bonds (distance) P-C4' energy: -61.560 flat angles C4'-P-C4' energy: -55.579 flat angles P-C4'-P energy: -44.176 tors. eta vs tors. theta energy: -60.327 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: 6, replica: 4 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -658.611041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.611041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.611041 (E_RNA) where: Base-Base interactions energy: -417.906 where: short stacking energy: -186.734 Base-Backbone interact. energy: 0.570 local terms energy: -241.275324 where: bonds (distance) C4'-P energy: -57.151 bonds (distance) P-C4' energy: -58.195 flat angles C4'-P-C4' energy: -51.801 flat angles P-C4'-P energy: -34.011 tors. eta vs tors. theta energy: -40.117 Dist. restrs. and SS energy: 0.000 (S_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: 284 Temperature: 1.200000 Total energy: -563.571879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.571879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.571879 (E_RNA) where: Base-Base interactions energy: -350.272 where: short stacking energy: -169.624 Base-Backbone interact. energy: 0.636 local terms energy: -213.936166 where: bonds (distance) C4'-P energy: -56.783 bonds (distance) P-C4' energy: -51.884 flat angles C4'-P-C4' energy: -44.455 flat angles P-C4'-P energy: -33.376 tors. eta vs tors. theta energy: -27.438 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: 5 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -413.395749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.395749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.395749 (E_RNA) where: Base-Base interactions energy: -207.085 where: short stacking energy: -104.648 Base-Backbone interact. energy: 3.399 local terms energy: -209.709710 where: bonds (distance) C4'-P energy: -53.620 bonds (distance) P-C4' energy: -62.020 flat angles C4'-P-C4' energy: -45.893 flat angles P-C4'-P energy: -36.215 tors. eta vs tors. theta energy: -11.961 Dist. restrs. and SS energy: 0.000 (S_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: 284 Temperature: 1.300000 Total energy: -369.721675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.721675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.721675 (E_RNA) where: Base-Base interactions energy: -186.422 where: short stacking energy: -93.129 Base-Backbone interact. energy: 1.405 local terms energy: -184.703867 where: bonds (distance) C4'-P energy: -52.569 bonds (distance) P-C4' energy: -54.548 flat angles C4'-P-C4' energy: -52.531 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -6.675 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: 2 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -340.182792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.182792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.182792 (E_RNA) where: Base-Base interactions energy: -151.219 where: short stacking energy: -99.543 Base-Backbone interact. energy: -0.876 local terms energy: -188.087195 where: bonds (distance) C4'-P energy: -45.231 bonds (distance) P-C4' energy: -63.407 flat angles C4'-P-C4' energy: -50.115 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -5.234 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: 1, replica: 9 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1020.818878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.818878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.818878 (E_RNA) where: Base-Base interactions energy: -724.061 where: short stacking energy: -294.997 Base-Backbone interact. energy: -2.246 local terms energy: -294.511597 where: bonds (distance) C4'-P energy: -55.732 bonds (distance) P-C4' energy: -54.928 flat angles C4'-P-C4' energy: -60.908 flat angles P-C4'-P energy: -43.190 tors. eta vs tors. theta energy: -79.753 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: 2, replica: 6 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -985.747343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.747343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.747343 (E_RNA) where: Base-Base interactions energy: -655.880 where: short stacking energy: -297.867 Base-Backbone interact. energy: -0.127 local terms energy: -329.739658 where: bonds (distance) C4'-P energy: -60.818 bonds (distance) P-C4' energy: -60.241 flat angles C4'-P-C4' energy: -71.823 flat angles P-C4'-P energy: -39.343 tors. eta vs tors. theta energy: -97.515 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: 1 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -904.303867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.303867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.303867 (E_RNA) where: Base-Base interactions energy: -601.498 where: short stacking energy: -287.564 Base-Backbone interact. energy: -0.899 local terms energy: -301.906567 where: bonds (distance) C4'-P energy: -57.123 bonds (distance) P-C4' energy: -62.864 flat angles C4'-P-C4' energy: -64.619 flat angles P-C4'-P energy: -40.081 tors. eta vs tors. theta energy: -77.221 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: 4, replica: 8 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -802.351637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.351637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.351637 (E_RNA) where: Base-Base interactions energy: -534.329 where: short stacking energy: -235.188 Base-Backbone interact. energy: -0.240 local terms energy: -267.783077 where: bonds (distance) C4'-P energy: -58.867 bonds (distance) P-C4' energy: -40.354 flat angles C4'-P-C4' energy: -62.274 flat angles P-C4'-P energy: -38.196 tors. eta vs tors. theta energy: -68.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -795.494656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.494656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.494656 (E_RNA) where: Base-Base interactions energy: -514.167 where: short stacking energy: -240.242 Base-Backbone interact. energy: -1.002 local terms energy: -280.325681 where: bonds (distance) C4'-P energy: -63.593 bonds (distance) P-C4' energy: -49.464 flat angles C4'-P-C4' energy: -54.718 flat angles P-C4'-P energy: -42.651 tors. eta vs tors. theta energy: -69.900 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: 6, replica: 4 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -668.372959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.372959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.372959 (E_RNA) where: Base-Base interactions energy: -429.509 where: short stacking energy: -197.606 Base-Backbone interact. energy: -1.761 local terms energy: -237.103521 where: bonds (distance) C4'-P energy: -45.506 bonds (distance) P-C4' energy: -58.146 flat angles C4'-P-C4' energy: -54.345 flat angles P-C4'-P energy: -41.208 tors. eta vs tors. theta energy: -37.899 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: 7, replica: 10 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -545.514096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.514096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.514096 (E_RNA) where: Base-Base interactions energy: -321.740 where: short stacking energy: -187.351 Base-Backbone interact. energy: -1.728 local terms energy: -222.046267 where: bonds (distance) C4'-P energy: -45.138 bonds (distance) P-C4' energy: -54.960 flat angles C4'-P-C4' energy: -59.130 flat angles P-C4'-P energy: -29.310 tors. eta vs tors. theta energy: -33.508 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: 8, replica: 5 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -432.254210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.254210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.254210 (E_RNA) where: Base-Base interactions energy: -228.407 where: short stacking energy: -131.810 Base-Backbone interact. energy: 1.660 local terms energy: -205.507445 where: bonds (distance) C4'-P energy: -54.266 bonds (distance) P-C4' energy: -52.471 flat angles C4'-P-C4' energy: -47.817 flat angles P-C4'-P energy: -31.191 tors. eta vs tors. theta energy: -19.763 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: 9, replica: 7 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -369.571690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.571690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.571690 (E_RNA) where: Base-Base interactions energy: -196.092 where: short stacking energy: -117.578 Base-Backbone interact. energy: -0.399 local terms energy: -173.080430 where: bonds (distance) C4'-P energy: -44.640 bonds (distance) P-C4' energy: -48.814 flat angles C4'-P-C4' energy: -54.575 flat angles P-C4'-P energy: -23.774 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: 10, replica: 2 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -342.020274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.020274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.020274 (E_RNA) where: Base-Base interactions energy: -167.349 where: short stacking energy: -103.051 Base-Backbone interact. energy: -2.106 local terms energy: -172.565475 where: bonds (distance) C4'-P energy: -54.438 bonds (distance) P-C4' energy: -48.106 flat angles C4'-P-C4' energy: -39.386 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -11.984 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: 1, replica: 9 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1023.190607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.190607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.190607 (E_RNA) where: Base-Base interactions energy: -700.815 where: short stacking energy: -281.729 Base-Backbone interact. energy: -1.558 local terms energy: -320.817654 where: bonds (distance) C4'-P energy: -59.134 bonds (distance) P-C4' energy: -62.342 flat angles C4'-P-C4' energy: -75.783 flat angles P-C4'-P energy: -48.588 tors. eta vs tors. theta energy: -74.971 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: 6 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -978.293922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.293922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.293922 (E_RNA) where: Base-Base interactions energy: -653.313 where: short stacking energy: -288.692 Base-Backbone interact. energy: -2.306 local terms energy: -322.674756 where: bonds (distance) C4'-P energy: -60.031 bonds (distance) P-C4' energy: -60.313 flat angles C4'-P-C4' energy: -62.339 flat angles P-C4'-P energy: -53.010 tors. eta vs tors. theta energy: -86.982 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: 3, replica: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -819.296093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.296093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.296093 (E_RNA) where: Base-Base interactions energy: -544.350 where: short stacking energy: -236.988 Base-Backbone interact. energy: -0.444 local terms energy: -274.501497 where: bonds (distance) C4'-P energy: -59.210 bonds (distance) P-C4' energy: -58.369 flat angles C4'-P-C4' energy: -57.623 flat angles P-C4'-P energy: -36.377 tors. eta vs tors. theta energy: -62.923 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: 4, replica: 1 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -889.733638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.733638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.733638 (E_RNA) where: Base-Base interactions energy: -591.290 where: short stacking energy: -273.128 Base-Backbone interact. energy: 3.736 local terms energy: -302.179491 where: bonds (distance) C4'-P energy: -56.162 bonds (distance) P-C4' energy: -61.834 flat angles C4'-P-C4' energy: -65.356 flat angles P-C4'-P energy: -40.124 tors. eta vs tors. theta energy: -78.704 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: 5, replica: 3 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -796.638331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.638331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.638331 (E_RNA) where: Base-Base interactions energy: -508.115 where: short stacking energy: -232.684 Base-Backbone interact. energy: -0.726 local terms energy: -287.797241 where: bonds (distance) C4'-P energy: -52.141 bonds (distance) P-C4' energy: -64.595 flat angles C4'-P-C4' energy: -62.970 flat angles P-C4'-P energy: -43.195 tors. eta vs tors. theta energy: -64.897 Dist. restrs. and SS energy: 0.000 (S_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: 286 Temperature: 1.150000 Total energy: -678.326017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.326017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.326017 (E_RNA) where: Base-Base interactions energy: -435.909 where: short stacking energy: -201.826 Base-Backbone interact. energy: -1.523 local terms energy: -240.894523 where: bonds (distance) C4'-P energy: -45.014 bonds (distance) P-C4' energy: -55.475 flat angles C4'-P-C4' energy: -57.937 flat angles P-C4'-P energy: -33.049 tors. eta vs tors. theta energy: -49.419 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: 7, replica: 10 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -559.839257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.839257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.839257 (E_RNA) where: Base-Base interactions energy: -363.890 where: short stacking energy: -175.853 Base-Backbone interact. energy: 2.088 local terms energy: -198.037191 where: bonds (distance) C4'-P energy: -49.481 bonds (distance) P-C4' energy: -55.673 flat angles C4'-P-C4' energy: -38.431 flat angles P-C4'-P energy: -29.719 tors. eta vs tors. theta energy: -24.732 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: 8, replica: 5 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -449.007927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.007927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.007927 (E_RNA) where: Base-Base interactions energy: -248.736 where: short stacking energy: -121.301 Base-Backbone interact. energy: -1.817 local terms energy: -198.455173 where: bonds (distance) C4'-P energy: -51.032 bonds (distance) P-C4' energy: -59.461 flat angles C4'-P-C4' energy: -48.144 flat angles P-C4'-P energy: -31.015 tors. eta vs tors. theta energy: -8.804 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: 9, replica: 7 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -371.938322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.938322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.938322 (E_RNA) where: Base-Base interactions energy: -183.485 where: short stacking energy: -104.639 Base-Backbone interact. energy: -0.756 local terms energy: -187.698051 where: bonds (distance) C4'-P energy: -48.440 bonds (distance) P-C4' energy: -48.822 flat angles C4'-P-C4' energy: -59.411 flat angles P-C4'-P energy: -33.602 tors. eta vs tors. theta energy: 2.577 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: 10, replica: 2 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -335.524184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.524184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.524184 (E_RNA) where: Base-Base interactions energy: -172.558 where: short stacking energy: -103.803 Base-Backbone interact. energy: -0.274 local terms energy: -162.691217 where: bonds (distance) C4'-P energy: -45.965 bonds (distance) P-C4' energy: -50.477 flat angles C4'-P-C4' energy: -37.807 flat angles P-C4'-P energy: -22.422 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: 1, replica: 9 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -1017.710903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.710903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.710903 (E_RNA) where: Base-Base interactions energy: -700.412 where: short stacking energy: -277.432 Base-Backbone interact. energy: -1.912 local terms energy: -315.387027 where: bonds (distance) C4'-P energy: -61.197 bonds (distance) P-C4' energy: -69.824 flat angles C4'-P-C4' energy: -60.261 flat angles P-C4'-P energy: -50.982 tors. eta vs tors. theta energy: -73.122 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: 2, replica: 6 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -957.186267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.186267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.186267 (E_RNA) where: Base-Base interactions energy: -631.062 where: short stacking energy: -288.361 Base-Backbone interact. energy: -1.125 local terms energy: -324.999666 where: bonds (distance) C4'-P energy: -59.006 bonds (distance) P-C4' energy: -67.595 flat angles C4'-P-C4' energy: -66.761 flat angles P-C4'-P energy: -43.997 tors. eta vs tors. theta energy: -87.640 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: 3, replica: 8 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -879.956477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.956477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.956477 (E_RNA) where: Base-Base interactions energy: -598.631 where: short stacking energy: -251.235 Base-Backbone interact. energy: -0.952 local terms energy: -280.373099 where: bonds (distance) C4'-P energy: -57.232 bonds (distance) P-C4' energy: -61.346 flat angles C4'-P-C4' energy: -63.929 flat angles P-C4'-P energy: -30.240 tors. eta vs tors. theta energy: -67.626 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: 1 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -889.979064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.979064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.979064 (E_RNA) where: Base-Base interactions energy: -591.096 where: short stacking energy: -274.790 Base-Backbone interact. energy: -1.837 local terms energy: -297.045824 where: bonds (distance) C4'-P energy: -52.030 bonds (distance) P-C4' energy: -64.603 flat angles C4'-P-C4' energy: -60.659 flat angles P-C4'-P energy: -41.051 tors. eta vs tors. theta energy: -78.703 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: 287 Temperature: 1.100000 Total energy: -758.914220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.914220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.914220 (E_RNA) where: Base-Base interactions energy: -484.702 where: short stacking energy: -225.186 Base-Backbone interact. energy: -0.112 local terms energy: -274.100173 where: bonds (distance) C4'-P energy: -68.144 bonds (distance) P-C4' energy: -45.017 flat angles C4'-P-C4' energy: -66.244 flat angles P-C4'-P energy: -40.064 tors. eta vs tors. theta energy: -54.632 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: 4 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -709.941037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.941037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.941037 (E_RNA) where: Base-Base interactions energy: -439.399 where: short stacking energy: -215.261 Base-Backbone interact. energy: -1.472 local terms energy: -269.070510 where: bonds (distance) C4'-P energy: -57.127 bonds (distance) P-C4' energy: -62.134 flat angles C4'-P-C4' energy: -57.695 flat angles P-C4'-P energy: -30.429 tors. eta vs tors. theta energy: -61.685 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: 7, replica: 10 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -607.208649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.208649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.208649 (E_RNA) where: Base-Base interactions energy: -394.666 where: short stacking energy: -183.172 Base-Backbone interact. energy: 0.969 local terms energy: -213.511731 where: bonds (distance) C4'-P energy: -49.304 bonds (distance) P-C4' energy: -53.252 flat angles C4'-P-C4' energy: -53.129 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -33.719 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: 8, replica: 5 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -432.316466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.316466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.316466 (E_RNA) where: Base-Base interactions energy: -225.203 where: short stacking energy: -128.827 Base-Backbone interact. energy: -2.668 local terms energy: -204.446055 where: bonds (distance) C4'-P energy: -53.398 bonds (distance) P-C4' energy: -60.471 flat angles C4'-P-C4' energy: -51.935 flat angles P-C4'-P energy: -23.202 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: 9, replica: 7 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -381.215683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.215683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.215683 (E_RNA) where: Base-Base interactions energy: -210.998 where: short stacking energy: -108.023 Base-Backbone interact. energy: 4.459 local terms energy: -174.676918 where: bonds (distance) C4'-P energy: -45.391 bonds (distance) P-C4' energy: -50.998 flat angles C4'-P-C4' energy: -47.791 flat angles P-C4'-P energy: -32.818 tors. eta vs tors. theta energy: 2.321 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: 10, replica: 2 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -332.357833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.357833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.357833 (E_RNA) where: Base-Base interactions energy: -152.912 where: short stacking energy: -93.553 Base-Backbone interact. energy: -1.049 local terms energy: -178.397056 where: bonds (distance) C4'-P energy: -46.318 bonds (distance) P-C4' energy: -48.892 flat angles C4'-P-C4' energy: -53.722 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -3.759 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: 1, replica: 9 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1012.505251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.505251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.505251 (E_RNA) where: Base-Base interactions energy: -702.936 where: short stacking energy: -282.432 Base-Backbone interact. energy: 0.023 local terms energy: -309.591946 where: bonds (distance) C4'-P energy: -60.925 bonds (distance) P-C4' energy: -66.629 flat angles C4'-P-C4' energy: -63.501 flat angles P-C4'-P energy: -47.595 tors. eta vs tors. theta energy: -70.941 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: 6 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -955.132880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.132880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.132880 (E_RNA) where: Base-Base interactions energy: -629.487 where: short stacking energy: -292.690 Base-Backbone interact. energy: -0.718 local terms energy: -324.928024 where: bonds (distance) C4'-P energy: -53.083 bonds (distance) P-C4' energy: -66.532 flat angles C4'-P-C4' energy: -65.113 flat angles P-C4'-P energy: -45.526 tors. eta vs tors. theta energy: -94.674 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: 3, replica: 1 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -885.184681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.184681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.184681 (E_RNA) where: Base-Base interactions energy: -579.876 where: short stacking energy: -267.208 Base-Backbone interact. energy: 0.469 local terms energy: -305.777544 where: bonds (distance) C4'-P energy: -55.466 bonds (distance) P-C4' energy: -67.173 flat angles C4'-P-C4' energy: -64.012 flat angles P-C4'-P energy: -40.423 tors. eta vs tors. theta energy: -78.703 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: 4, replica: 8 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -848.364772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.364772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.364772 (E_RNA) where: Base-Base interactions energy: -567.625 where: short stacking energy: -249.618 Base-Backbone interact. energy: -2.893 local terms energy: -277.847277 where: bonds (distance) C4'-P energy: -43.972 bonds (distance) P-C4' energy: -63.814 flat angles C4'-P-C4' energy: -62.340 flat angles P-C4'-P energy: -39.917 tors. eta vs tors. theta energy: -67.804 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: 5, replica: 3 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -791.669842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.669842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.669842 (E_RNA) where: Base-Base interactions energy: -508.129 where: short stacking energy: -249.124 Base-Backbone interact. energy: -0.447 local terms energy: -283.093289 where: bonds (distance) C4'-P energy: -44.792 bonds (distance) P-C4' energy: -61.333 flat angles C4'-P-C4' energy: -63.130 flat angles P-C4'-P energy: -44.615 tors. eta vs tors. theta energy: -69.223 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: 4 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -705.142751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.142751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.142751 (E_RNA) where: Base-Base interactions energy: -471.197 where: short stacking energy: -222.820 Base-Backbone interact. energy: -1.611 local terms energy: -232.335356 where: bonds (distance) C4'-P energy: -51.401 bonds (distance) P-C4' energy: -49.041 flat angles C4'-P-C4' energy: -53.296 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -56.405 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: 7, replica: 10 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -587.903291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.903291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.903291 (E_RNA) where: Base-Base interactions energy: -352.771 where: short stacking energy: -167.218 Base-Backbone interact. energy: 2.665 local terms energy: -237.797434 where: bonds (distance) C4'-P energy: -51.286 bonds (distance) P-C4' energy: -55.769 flat angles C4'-P-C4' energy: -56.022 flat angles P-C4'-P energy: -36.942 tors. eta vs tors. theta energy: -37.779 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: 8, replica: 5 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -441.404947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.404947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.404947 (E_RNA) where: Base-Base interactions energy: -238.600 where: short stacking energy: -145.065 Base-Backbone interact. energy: -0.915 local terms energy: -201.890011 where: bonds (distance) C4'-P energy: -49.119 bonds (distance) P-C4' energy: -54.495 flat angles C4'-P-C4' energy: -54.946 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -22.297 Dist. restrs. and SS energy: 0.000 (S_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: 288 Temperature: 1.300000 Total energy: -325.905688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.905688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.905688 (E_RNA) where: Base-Base interactions energy: -150.095 where: short stacking energy: -96.470 Base-Backbone interact. energy: 0.715 local terms energy: -176.525711 where: bonds (distance) C4'-P energy: -50.463 bonds (distance) P-C4' energy: -53.250 flat angles C4'-P-C4' energy: -40.598 flat angles P-C4'-P energy: -36.529 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: 10, replica: 7 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -342.603954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.603954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.603954 (E_RNA) where: Base-Base interactions energy: -169.544 where: short stacking energy: -111.109 Base-Backbone interact. energy: 1.392 local terms energy: -174.451708 where: bonds (distance) C4'-P energy: -60.198 bonds (distance) P-C4' energy: -59.365 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -0.778 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: 1, replica: 9 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -1025.555524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.555524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.555524 (E_RNA) where: Base-Base interactions energy: -714.245 where: short stacking energy: -299.756 Base-Backbone interact. energy: -1.631 local terms energy: -309.679309 where: bonds (distance) C4'-P energy: -54.827 bonds (distance) P-C4' energy: -67.563 flat angles C4'-P-C4' energy: -64.820 flat angles P-C4'-P energy: -35.791 tors. eta vs tors. theta energy: -86.679 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: 2, replica: 1 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -919.688165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.688165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.688165 (E_RNA) where: Base-Base interactions energy: -617.094 where: short stacking energy: -292.290 Base-Backbone interact. energy: -0.046 local terms energy: -302.547257 where: bonds (distance) C4'-P energy: -38.161 bonds (distance) P-C4' energy: -63.182 flat angles C4'-P-C4' energy: -69.642 flat angles P-C4'-P energy: -49.660 tors. eta vs tors. theta energy: -81.903 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: 3, replica: 6 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -941.757734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.757734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.757734 (E_RNA) where: Base-Base interactions energy: -633.102 where: short stacking energy: -296.797 Base-Backbone interact. energy: -1.492 local terms energy: -307.164131 where: bonds (distance) C4'-P energy: -53.889 bonds (distance) P-C4' energy: -50.401 flat angles C4'-P-C4' energy: -67.923 flat angles P-C4'-P energy: -44.638 tors. eta vs tors. theta energy: -90.313 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: 289 Temperature: 1.050000 Total energy: -804.412064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.412064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.412064 (E_RNA) where: Base-Base interactions energy: -539.406 where: short stacking energy: -215.994 Base-Backbone interact. energy: 1.017 local terms energy: -266.022926 where: bonds (distance) C4'-P energy: -57.958 bonds (distance) P-C4' energy: -48.158 flat angles C4'-P-C4' energy: -58.402 flat angles P-C4'-P energy: -47.347 tors. eta vs tors. theta energy: -54.157 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: 5, replica: 3 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -765.031982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.031982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.031982 (E_RNA) where: Base-Base interactions energy: -488.157 where: short stacking energy: -224.151 Base-Backbone interact. energy: -1.272 local terms energy: -275.603377 where: bonds (distance) C4'-P energy: -59.269 bonds (distance) P-C4' energy: -57.750 flat angles C4'-P-C4' energy: -57.325 flat angles P-C4'-P energy: -43.545 tors. eta vs tors. theta energy: -57.715 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: 6, replica: 4 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -680.437747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.437747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.437747 (E_RNA) where: Base-Base interactions energy: -423.980 where: short stacking energy: -201.000 Base-Backbone interact. energy: -1.049 local terms energy: -255.409108 where: bonds (distance) C4'-P energy: -58.443 bonds (distance) P-C4' energy: -56.583 flat angles C4'-P-C4' energy: -57.550 flat angles P-C4'-P energy: -31.513 tors. eta vs tors. theta energy: -51.320 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: 7, replica: 10 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -593.547656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.547656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.547656 (E_RNA) where: Base-Base interactions energy: -369.776 where: short stacking energy: -193.179 Base-Backbone interact. energy: -3.325 local terms energy: -220.446503 where: bonds (distance) C4'-P energy: -49.632 bonds (distance) P-C4' energy: -45.496 flat angles C4'-P-C4' energy: -59.329 flat angles P-C4'-P energy: -29.342 tors. eta vs tors. theta energy: -36.647 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: 5 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -438.914528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.914528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.914528 (E_RNA) where: Base-Base interactions energy: -254.982 where: short stacking energy: -125.717 Base-Backbone interact. energy: 0.715 local terms energy: -184.646668 where: bonds (distance) C4'-P energy: -52.587 bonds (distance) P-C4' energy: -43.176 flat angles C4'-P-C4' energy: -49.595 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -16.682 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: 2 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -341.113801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.113801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.113801 (E_RNA) where: Base-Base interactions energy: -164.271 where: short stacking energy: -90.255 Base-Backbone interact. energy: 0.141 local terms energy: -176.983782 where: bonds (distance) C4'-P energy: -46.183 bonds (distance) P-C4' energy: -59.514 flat angles C4'-P-C4' energy: -49.664 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: 3.125 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: 10, replica: 7 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -297.651961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.651961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.651961 (E_RNA) where: Base-Base interactions energy: -155.515 where: short stacking energy: -91.675 Base-Backbone interact. energy: -0.742 local terms energy: -141.395073 where: bonds (distance) C4'-P energy: -35.161 bonds (distance) P-C4' energy: -51.043 flat angles C4'-P-C4' energy: -39.419 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: 3.830 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: 1, replica: 9 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -1026.763503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.763503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.763503 (E_RNA) where: Base-Base interactions energy: -705.304 where: short stacking energy: -293.892 Base-Backbone interact. energy: -0.973 local terms energy: -320.485893 where: bonds (distance) C4'-P energy: -64.193 bonds (distance) P-C4' energy: -61.018 flat angles C4'-P-C4' energy: -69.181 flat angles P-C4'-P energy: -44.462 tors. eta vs tors. theta energy: -81.631 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: 1 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -929.895777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.895777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.895777 (E_RNA) where: Base-Base interactions energy: -604.835 where: short stacking energy: -282.942 Base-Backbone interact. energy: -1.599 local terms energy: -323.462031 where: bonds (distance) C4'-P energy: -66.401 bonds (distance) P-C4' energy: -66.049 flat angles C4'-P-C4' energy: -71.047 flat angles P-C4'-P energy: -43.922 tors. eta vs tors. theta energy: -76.043 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: 3, replica: 6 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -927.078426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.078426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.078426 (E_RNA) where: Base-Base interactions energy: -623.970 where: short stacking energy: -276.515 Base-Backbone interact. energy: -0.617 local terms energy: -302.492048 where: bonds (distance) C4'-P energy: -54.375 bonds (distance) P-C4' energy: -55.243 flat angles C4'-P-C4' energy: -64.810 flat angles P-C4'-P energy: -44.845 tors. eta vs tors. theta energy: -83.219 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: 4, replica: 8 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -846.349868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.349868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.349868 (E_RNA) where: Base-Base interactions energy: -570.366 where: short stacking energy: -254.042 Base-Backbone interact. energy: -0.493 local terms energy: -275.491233 where: bonds (distance) C4'-P energy: -52.732 bonds (distance) P-C4' energy: -57.925 flat angles C4'-P-C4' energy: -62.631 flat angles P-C4'-P energy: -42.504 tors. eta vs tors. theta energy: -59.699 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: 3 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -769.996807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.996807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.996807 (E_RNA) where: Base-Base interactions energy: -497.672 where: short stacking energy: -228.318 Base-Backbone interact. energy: -2.343 local terms energy: -269.981242 where: bonds (distance) C4'-P energy: -49.975 bonds (distance) P-C4' energy: -55.324 flat angles C4'-P-C4' energy: -57.956 flat angles P-C4'-P energy: -40.697 tors. eta vs tors. theta energy: -66.029 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: 6, replica: 4 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -682.708435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.708435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.708435 (E_RNA) where: Base-Base interactions energy: -420.494 where: short stacking energy: -187.068 Base-Backbone interact. energy: -1.035 local terms energy: -261.178827 where: bonds (distance) C4'-P energy: -56.021 bonds (distance) P-C4' energy: -54.119 flat angles C4'-P-C4' energy: -65.674 flat angles P-C4'-P energy: -32.720 tors. eta vs tors. theta energy: -52.644 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: 7, replica: 10 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -583.674265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.674265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.674265 (E_RNA) where: Base-Base interactions energy: -368.008 where: short stacking energy: -183.142 Base-Backbone interact. energy: -0.323 local terms energy: -215.343012 where: bonds (distance) C4'-P energy: -41.315 bonds (distance) P-C4' energy: -60.719 flat angles C4'-P-C4' energy: -53.817 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -33.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -517.277519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.277519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.277519 (E_RNA) where: Base-Base interactions energy: -327.059 where: short stacking energy: -164.248 Base-Backbone interact. energy: 1.975 local terms energy: -192.193904 where: bonds (distance) C4'-P energy: -54.345 bonds (distance) P-C4' energy: -42.491 flat angles C4'-P-C4' energy: -43.623 flat angles P-C4'-P energy: -31.838 tors. eta vs tors. theta energy: -19.898 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: 7 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -316.232388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.232388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.232388 (E_RNA) where: Base-Base interactions energy: -128.508 where: short stacking energy: -88.159 Base-Backbone interact. energy: -3.286 local terms energy: -184.438881 where: bonds (distance) C4'-P energy: -45.230 bonds (distance) P-C4' energy: -57.697 flat angles C4'-P-C4' energy: -60.274 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: 5.139 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: 2 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -321.069909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.069909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.069909 (E_RNA) where: Base-Base interactions energy: -154.224 where: short stacking energy: -93.595 Base-Backbone interact. energy: 3.486 local terms energy: -170.331865 where: bonds (distance) C4'-P energy: -41.310 bonds (distance) P-C4' energy: -56.983 flat angles C4'-P-C4' energy: -37.819 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -7.969 Dist. restrs. and SS energy: 0.000 (S_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: 291 Temperature: 0.900000 Total energy: -1009.358341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.358341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.358341 (E_RNA) where: Base-Base interactions energy: -700.103 where: short stacking energy: -288.149 Base-Backbone interact. energy: -1.186 local terms energy: -308.068498 where: bonds (distance) C4'-P energy: -52.076 bonds (distance) P-C4' energy: -59.344 flat angles C4'-P-C4' energy: -73.329 flat angles P-C4'-P energy: -43.397 tors. eta vs tors. theta energy: -79.922 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: 2, replica: 6 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -961.863156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.863156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.863156 (E_RNA) where: Base-Base interactions energy: -645.259 where: short stacking energy: -286.178 Base-Backbone interact. energy: -0.419 local terms energy: -316.184963 where: bonds (distance) C4'-P energy: -56.215 bonds (distance) P-C4' energy: -64.693 flat angles C4'-P-C4' energy: -67.769 flat angles P-C4'-P energy: -43.726 tors. eta vs tors. theta energy: -83.782 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: 3, replica: 1 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -914.577412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.577412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.577412 (E_RNA) where: Base-Base interactions energy: -607.441 where: short stacking energy: -303.201 Base-Backbone interact. energy: -1.033 local terms energy: -306.104126 where: bonds (distance) C4'-P energy: -66.513 bonds (distance) P-C4' energy: -59.794 flat angles C4'-P-C4' energy: -63.939 flat angles P-C4'-P energy: -37.619 tors. eta vs tors. theta energy: -78.239 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: 8 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -854.694900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.694900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.694900 (E_RNA) where: Base-Base interactions energy: -568.440 where: short stacking energy: -246.616 Base-Backbone interact. energy: -0.933 local terms energy: -285.321494 where: bonds (distance) C4'-P energy: -55.372 bonds (distance) P-C4' energy: -55.133 flat angles C4'-P-C4' energy: -61.266 flat angles P-C4'-P energy: -41.973 tors. eta vs tors. theta energy: -71.577 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: 3 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -791.565817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.565817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.565817 (E_RNA) where: Base-Base interactions energy: -503.885 where: short stacking energy: -234.065 Base-Backbone interact. energy: 1.149 local terms energy: -288.829661 where: bonds (distance) C4'-P energy: -56.235 bonds (distance) P-C4' energy: -61.826 flat angles C4'-P-C4' energy: -63.984 flat angles P-C4'-P energy: -45.665 tors. eta vs tors. theta energy: -61.119 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: 6, replica: 4 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -693.348746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.348746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.348746 (E_RNA) where: Base-Base interactions energy: -430.364 where: short stacking energy: -206.358 Base-Backbone interact. energy: 0.066 local terms energy: -263.050505 where: bonds (distance) C4'-P energy: -64.850 bonds (distance) P-C4' energy: -64.129 flat angles C4'-P-C4' energy: -51.459 flat angles P-C4'-P energy: -32.719 tors. eta vs tors. theta energy: -49.893 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: 10 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -581.103546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.103546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.103546 (E_RNA) where: Base-Base interactions energy: -354.863 where: short stacking energy: -155.180 Base-Backbone interact. energy: 0.171 local terms energy: -226.411084 where: bonds (distance) C4'-P energy: -55.473 bonds (distance) P-C4' energy: -56.683 flat angles C4'-P-C4' energy: -55.716 flat angles P-C4'-P energy: -31.409 tors. eta vs tors. theta energy: -27.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -492.289241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.289241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.289241 (E_RNA) where: Base-Base interactions energy: -296.205 where: short stacking energy: -141.851 Base-Backbone interact. energy: 0.522 local terms energy: -196.606264 where: bonds (distance) C4'-P energy: -50.943 bonds (distance) P-C4' energy: -52.873 flat angles C4'-P-C4' energy: -49.129 flat angles P-C4'-P energy: -29.026 tors. eta vs tors. theta energy: -14.635 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: 7 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -309.598250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.598250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.598250 (E_RNA) where: Base-Base interactions energy: -147.548 where: short stacking energy: -116.925 Base-Backbone interact. energy: 1.000 local terms energy: -163.050470 where: bonds (distance) C4'-P energy: -50.222 bonds (distance) P-C4' energy: -48.142 flat angles C4'-P-C4' energy: -40.390 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -1.511 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: 10, replica: 2 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -317.492767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.492767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.492767 (E_RNA) where: Base-Base interactions energy: -140.486 where: short stacking energy: -80.355 Base-Backbone interact. energy: 0.777 local terms energy: -177.783989 where: bonds (distance) C4'-P energy: -48.613 bonds (distance) P-C4' energy: -53.675 flat angles C4'-P-C4' energy: -42.990 flat angles P-C4'-P energy: -32.315 tors. eta vs tors. theta energy: -0.191 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: 9 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -1017.627999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.627999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.627999 (E_RNA) where: Base-Base interactions energy: -688.315 where: short stacking energy: -291.606 Base-Backbone interact. energy: -2.438 local terms energy: -326.874961 where: bonds (distance) C4'-P energy: -61.797 bonds (distance) P-C4' energy: -68.109 flat angles C4'-P-C4' energy: -67.185 flat angles P-C4'-P energy: -52.575 tors. eta vs tors. theta energy: -77.210 Dist. restrs. and SS energy: 0.000 (S_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: 292 Temperature: 0.950000 Total energy: -963.295559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.295559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.295559 (E_RNA) where: Base-Base interactions energy: -640.177 where: short stacking energy: -303.295 Base-Backbone interact. energy: -0.560 local terms energy: -322.558212 where: bonds (distance) C4'-P energy: -60.269 bonds (distance) P-C4' energy: -58.376 flat angles C4'-P-C4' energy: -73.766 flat angles P-C4'-P energy: -42.644 tors. eta vs tors. theta energy: -87.504 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: 3, replica: 8 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -874.237055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.237055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.237055 (E_RNA) where: Base-Base interactions energy: -592.077 where: short stacking energy: -274.162 Base-Backbone interact. energy: -0.690 local terms energy: -281.469321 where: bonds (distance) C4'-P energy: -50.996 bonds (distance) P-C4' energy: -57.417 flat angles C4'-P-C4' energy: -64.702 flat angles P-C4'-P energy: -41.144 tors. eta vs tors. theta energy: -67.211 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: 1 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -889.355932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.355932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.355932 (E_RNA) where: Base-Base interactions energy: -590.921 where: short stacking energy: -279.509 Base-Backbone interact. energy: 1.301 local terms energy: -299.735649 where: bonds (distance) C4'-P energy: -65.024 bonds (distance) P-C4' energy: -59.565 flat angles C4'-P-C4' energy: -62.544 flat angles P-C4'-P energy: -38.562 tors. eta vs tors. theta energy: -74.040 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: 3 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -780.992565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.992565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.992565 (E_RNA) where: Base-Base interactions energy: -510.787 where: short stacking energy: -233.797 Base-Backbone interact. energy: -0.791 local terms energy: -269.414441 where: bonds (distance) C4'-P energy: -56.998 bonds (distance) P-C4' energy: -58.237 flat angles C4'-P-C4' energy: -61.604 flat angles P-C4'-P energy: -36.741 tors. eta vs tors. theta energy: -55.834 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: 6, replica: 4 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -664.382289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.382289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.382289 (E_RNA) where: Base-Base interactions energy: -408.342 where: short stacking energy: -198.794 Base-Backbone interact. energy: 0.158 local terms energy: -256.198034 where: bonds (distance) C4'-P energy: -53.290 bonds (distance) P-C4' energy: -57.811 flat angles C4'-P-C4' energy: -53.882 flat angles P-C4'-P energy: -40.578 tors. eta vs tors. theta energy: -50.638 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: 7, replica: 10 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -582.648695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.648695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.648695 (E_RNA) where: Base-Base interactions energy: -325.128 where: short stacking energy: -157.186 Base-Backbone interact. energy: -0.829 local terms energy: -256.691853 where: bonds (distance) C4'-P energy: -57.748 bonds (distance) P-C4' energy: -64.087 flat angles C4'-P-C4' energy: -58.225 flat angles P-C4'-P energy: -42.712 tors. eta vs tors. theta energy: -33.921 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: 8, replica: 5 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -502.581520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.581520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.581520 (E_RNA) where: Base-Base interactions energy: -253.540 where: short stacking energy: -126.634 Base-Backbone interact. energy: 0.426 local terms energy: -249.466797 where: bonds (distance) C4'-P energy: -56.576 bonds (distance) P-C4' energy: -67.797 flat angles C4'-P-C4' energy: -60.020 flat angles P-C4'-P energy: -45.372 tors. eta vs tors. theta energy: -19.701 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: 2 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -331.139334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.139334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.139334 (E_RNA) where: Base-Base interactions energy: -165.867 where: short stacking energy: -88.076 Base-Backbone interact. energy: -0.124 local terms energy: -165.148132 where: bonds (distance) C4'-P energy: -46.192 bonds (distance) P-C4' energy: -51.572 flat angles C4'-P-C4' energy: -42.478 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -1.040 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: 10, replica: 7 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -264.264467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.264467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.264467 (E_RNA) where: Base-Base interactions energy: -88.448 where: short stacking energy: -82.859 Base-Backbone interact. energy: 2.450 local terms energy: -178.267237 where: bonds (distance) C4'-P energy: -45.611 bonds (distance) P-C4' energy: -61.408 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -32.964 tors. eta vs tors. theta energy: -5.387 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: 9 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -999.572409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.572409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.572409 (E_RNA) where: Base-Base interactions energy: -681.034 where: short stacking energy: -282.379 Base-Backbone interact. energy: -2.538 local terms energy: -316.000777 where: bonds (distance) C4'-P energy: -64.784 bonds (distance) P-C4' energy: -62.669 flat angles C4'-P-C4' energy: -70.698 flat angles P-C4'-P energy: -50.358 tors. eta vs tors. theta energy: -67.492 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: 2, replica: 6 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -955.457069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.457069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.457069 (E_RNA) where: Base-Base interactions energy: -635.884 where: short stacking energy: -288.761 Base-Backbone interact. energy: -0.217 local terms energy: -319.355964 where: bonds (distance) C4'-P energy: -59.727 bonds (distance) P-C4' energy: -60.064 flat angles C4'-P-C4' energy: -63.087 flat angles P-C4'-P energy: -48.497 tors. eta vs tors. theta energy: -87.980 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: 3, replica: 8 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -899.455333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.455333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.455333 (E_RNA) where: Base-Base interactions energy: -611.428 where: short stacking energy: -256.220 Base-Backbone interact. energy: 1.324 local terms energy: -289.351133 where: bonds (distance) C4'-P energy: -55.407 bonds (distance) P-C4' energy: -58.433 flat angles C4'-P-C4' energy: -68.980 flat angles P-C4'-P energy: -38.280 tors. eta vs tors. theta energy: -68.250 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: 4, replica: 1 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -883.680802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.680802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.680802 (E_RNA) where: Base-Base interactions energy: -579.935 where: short stacking energy: -283.763 Base-Backbone interact. energy: -1.011 local terms energy: -302.735107 where: bonds (distance) C4'-P energy: -54.491 bonds (distance) P-C4' energy: -66.462 flat angles C4'-P-C4' energy: -62.418 flat angles P-C4'-P energy: -44.114 tors. eta vs tors. theta energy: -75.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -769.489317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.489317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.489317 (E_RNA) where: Base-Base interactions energy: -497.821 where: short stacking energy: -233.279 Base-Backbone interact. energy: -2.427 local terms energy: -269.241841 where: bonds (distance) C4'-P energy: -52.697 bonds (distance) P-C4' energy: -54.636 flat angles C4'-P-C4' energy: -59.086 flat angles P-C4'-P energy: -42.377 tors. eta vs tors. theta energy: -60.446 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: 6, replica: 4 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -639.643668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.643668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.643668 (E_RNA) where: Base-Base interactions energy: -399.547 where: short stacking energy: -187.714 Base-Backbone interact. energy: -0.742 local terms energy: -239.355317 where: bonds (distance) C4'-P energy: -59.248 bonds (distance) P-C4' energy: -49.646 flat angles C4'-P-C4' energy: -49.268 flat angles P-C4'-P energy: -38.820 tors. eta vs tors. theta energy: -42.373 Dist. restrs. and SS energy: 0.000 (S_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: 293 Temperature: 1.200000 Total energy: -538.124587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.124587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.124587 (E_RNA) where: Base-Base interactions energy: -307.656 where: short stacking energy: -158.849 Base-Backbone interact. energy: -1.293 local terms energy: -229.175070 where: bonds (distance) C4'-P energy: -58.420 bonds (distance) P-C4' energy: -58.132 flat angles C4'-P-C4' energy: -55.988 flat angles P-C4'-P energy: -29.741 tors. eta vs tors. theta energy: -26.894 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: 8, replica: 5 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -501.275761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.275761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.275761 (E_RNA) where: Base-Base interactions energy: -292.398 where: short stacking energy: -136.172 Base-Backbone interact. energy: -0.436 local terms energy: -208.441620 where: bonds (distance) C4'-P energy: -57.390 bonds (distance) P-C4' energy: -55.198 flat angles C4'-P-C4' energy: -47.045 flat angles P-C4'-P energy: -33.700 tors. eta vs tors. theta energy: -15.109 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: 9, replica: 2 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -331.206515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.206515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.206515 (E_RNA) where: Base-Base interactions energy: -154.095 where: short stacking energy: -102.026 Base-Backbone interact. energy: -1.211 local terms energy: -175.900498 where: bonds (distance) C4'-P energy: -50.838 bonds (distance) P-C4' energy: -48.155 flat angles C4'-P-C4' energy: -45.439 flat angles P-C4'-P energy: -33.662 tors. eta vs tors. theta energy: 2.195 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: 10, replica: 7 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -296.301914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.301914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.301914 (E_RNA) where: Base-Base interactions energy: -132.553 where: short stacking energy: -70.410 Base-Backbone interact. energy: 5.232 local terms energy: -168.981216 where: bonds (distance) C4'-P energy: -49.492 bonds (distance) P-C4' energy: -55.193 flat angles C4'-P-C4' energy: -42.106 flat angles P-C4'-P energy: -33.137 tors. eta vs tors. theta energy: 10.947 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: 9 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1058.907638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.907638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.907638 (E_RNA) where: Base-Base interactions energy: -722.509 where: short stacking energy: -305.080 Base-Backbone interact. energy: -0.354 local terms energy: -336.044458 where: bonds (distance) C4'-P energy: -65.939 bonds (distance) P-C4' energy: -61.246 flat angles C4'-P-C4' energy: -66.197 flat angles P-C4'-P energy: -51.829 tors. eta vs tors. theta energy: -90.833 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: 2, replica: 6 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -963.961820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.961820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.961820 (E_RNA) where: Base-Base interactions energy: -638.291 where: short stacking energy: -282.381 Base-Backbone interact. energy: -0.540 local terms energy: -325.130598 where: bonds (distance) C4'-P energy: -62.130 bonds (distance) P-C4' energy: -64.537 flat angles C4'-P-C4' energy: -66.181 flat angles P-C4'-P energy: -45.940 tors. eta vs tors. theta energy: -86.343 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: 3, replica: 8 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -908.368618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.368618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.368618 (E_RNA) where: Base-Base interactions energy: -592.447 where: short stacking energy: -250.320 Base-Backbone interact. energy: -1.033 local terms energy: -314.888599 where: bonds (distance) C4'-P energy: -64.757 bonds (distance) P-C4' energy: -61.206 flat angles C4'-P-C4' energy: -70.496 flat angles P-C4'-P energy: -51.762 tors. eta vs tors. theta energy: -66.668 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: 1 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -853.704618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.704618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.704618 (E_RNA) where: Base-Base interactions energy: -563.995 where: short stacking energy: -258.038 Base-Backbone interact. energy: -0.834 local terms energy: -288.876314 where: bonds (distance) C4'-P energy: -51.429 bonds (distance) P-C4' energy: -58.713 flat angles C4'-P-C4' energy: -66.091 flat angles P-C4'-P energy: -39.267 tors. eta vs tors. theta energy: -73.377 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: 5, replica: 3 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -817.158323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.158323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.158323 (E_RNA) where: Base-Base interactions energy: -529.357 where: short stacking energy: -251.302 Base-Backbone interact. energy: 1.807 local terms energy: -289.608501 where: bonds (distance) C4'-P energy: -52.188 bonds (distance) P-C4' energy: -58.863 flat angles C4'-P-C4' energy: -62.883 flat angles P-C4'-P energy: -47.866 tors. eta vs tors. theta energy: -67.808 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: 6, replica: 4 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -662.291344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.291344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.291344 (E_RNA) where: Base-Base interactions energy: -413.207 where: short stacking energy: -202.249 Base-Backbone interact. energy: -0.512 local terms energy: -248.572411 where: bonds (distance) C4'-P energy: -46.076 bonds (distance) P-C4' energy: -61.251 flat angles C4'-P-C4' energy: -56.930 flat angles P-C4'-P energy: -36.917 tors. eta vs tors. theta energy: -47.399 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: 7, replica: 10 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -617.957364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.957364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.957364 (E_RNA) where: Base-Base interactions energy: -378.069 where: short stacking energy: -182.643 Base-Backbone interact. energy: -1.472 local terms energy: -238.416564 where: bonds (distance) C4'-P energy: -50.485 bonds (distance) P-C4' energy: -53.398 flat angles C4'-P-C4' energy: -61.415 flat angles P-C4'-P energy: -36.154 tors. eta vs tors. theta energy: -36.965 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: 8, replica: 5 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -536.584173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.584173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.584173 (E_RNA) where: Base-Base interactions energy: -333.660 where: short stacking energy: -167.449 Base-Backbone interact. energy: -0.865 local terms energy: -202.059081 where: bonds (distance) C4'-P energy: -46.834 bonds (distance) P-C4' energy: -54.600 flat angles C4'-P-C4' energy: -45.829 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -34.775 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: 9, replica: 7 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -371.481405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.481405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.481405 (E_RNA) where: Base-Base interactions energy: -196.253 where: short stacking energy: -121.116 Base-Backbone interact. energy: -1.848 local terms energy: -173.380445 where: bonds (distance) C4'-P energy: -47.620 bonds (distance) P-C4' energy: -45.744 flat angles C4'-P-C4' energy: -51.118 flat angles P-C4'-P energy: -30.535 tors. eta vs tors. theta energy: 1.636 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: 10, replica: 2 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -333.384412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.384412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.384412 (E_RNA) where: Base-Base interactions energy: -154.478 where: short stacking energy: -93.331 Base-Backbone interact. energy: 1.962 local terms energy: -180.867563 where: bonds (distance) C4'-P energy: -50.788 bonds (distance) P-C4' energy: -57.094 flat angles C4'-P-C4' energy: -40.814 flat angles P-C4'-P energy: -30.946 tors. eta vs tors. theta energy: -1.225 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: 1, replica: 9 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -1027.895883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.895883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.895883 (E_RNA) where: Base-Base interactions energy: -698.123 where: short stacking energy: -283.850 Base-Backbone interact. energy: -2.823 local terms energy: -326.950081 where: bonds (distance) C4'-P energy: -61.766 bonds (distance) P-C4' energy: -71.057 flat angles C4'-P-C4' energy: -70.138 flat angles P-C4'-P energy: -46.531 tors. eta vs tors. theta energy: -77.458 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: 2, replica: 6 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -968.645440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.645440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.645440 (E_RNA) where: Base-Base interactions energy: -646.344 where: short stacking energy: -296.590 Base-Backbone interact. energy: 2.300 local terms energy: -324.601925 where: bonds (distance) C4'-P energy: -56.850 bonds (distance) P-C4' energy: -68.715 flat angles C4'-P-C4' energy: -66.274 flat angles P-C4'-P energy: -38.430 tors. eta vs tors. theta energy: -94.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -887.185072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.185072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.185072 (E_RNA) where: Base-Base interactions energy: -603.636 where: short stacking energy: -268.951 Base-Backbone interact. energy: 0.795 local terms energy: -284.343894 where: bonds (distance) C4'-P energy: -47.111 bonds (distance) P-C4' energy: -61.638 flat angles C4'-P-C4' energy: -69.315 flat angles P-C4'-P energy: -33.137 tors. eta vs tors. theta energy: -73.142 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: 4, replica: 1 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -892.235616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.235616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.235616 (E_RNA) where: Base-Base interactions energy: -604.113 where: short stacking energy: -286.484 Base-Backbone interact. energy: -0.635 local terms energy: -287.487641 where: bonds (distance) C4'-P energy: -47.254 bonds (distance) P-C4' energy: -60.869 flat angles C4'-P-C4' energy: -59.581 flat angles P-C4'-P energy: -43.365 tors. eta vs tors. theta energy: -76.418 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: 5, replica: 3 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -822.657544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.657544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.657544 (E_RNA) where: Base-Base interactions energy: -532.458 where: short stacking energy: -255.239 Base-Backbone interact. energy: -1.735 local terms energy: -288.463965 where: bonds (distance) C4'-P energy: -47.728 bonds (distance) P-C4' energy: -59.439 flat angles C4'-P-C4' energy: -62.887 flat angles P-C4'-P energy: -37.791 tors. eta vs tors. theta energy: -80.618 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: 6, replica: 4 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -708.835052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.835052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.835052 (E_RNA) where: Base-Base interactions energy: -457.658 where: short stacking energy: -214.520 Base-Backbone interact. energy: -2.057 local terms energy: -249.120328 where: bonds (distance) C4'-P energy: -52.195 bonds (distance) P-C4' energy: -66.674 flat angles C4'-P-C4' energy: -52.205 flat angles P-C4'-P energy: -28.845 tors. eta vs tors. theta energy: -49.201 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: 10 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -644.032276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.032276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.032276 (E_RNA) where: Base-Base interactions energy: -421.430 where: short stacking energy: -192.516 Base-Backbone interact. energy: -0.474 local terms energy: -222.128068 where: bonds (distance) C4'-P energy: -44.583 bonds (distance) P-C4' energy: -51.786 flat angles C4'-P-C4' energy: -63.796 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -40.589 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: 5 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -493.194365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.194365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.194365 (E_RNA) where: Base-Base interactions energy: -278.056 where: short stacking energy: -141.892 Base-Backbone interact. energy: -3.079 local terms energy: -212.059318 where: bonds (distance) C4'-P energy: -49.087 bonds (distance) P-C4' energy: -54.686 flat angles C4'-P-C4' energy: -45.820 flat angles P-C4'-P energy: -38.258 tors. eta vs tors. theta energy: -24.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -386.375951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.375951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.375951 (E_RNA) where: Base-Base interactions energy: -206.872 where: short stacking energy: -99.198 Base-Backbone interact. energy: -1.306 local terms energy: -178.198500 where: bonds (distance) C4'-P energy: -51.387 bonds (distance) P-C4' energy: -58.229 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -36.226 tors. eta vs tors. theta energy: -2.030 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: 10, replica: 2 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -330.343911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.343911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.343911 (E_RNA) where: Base-Base interactions energy: -145.772 where: short stacking energy: -95.565 Base-Backbone interact. energy: 2.029 local terms energy: -186.601266 where: bonds (distance) C4'-P energy: -58.798 bonds (distance) P-C4' energy: -51.999 flat angles C4'-P-C4' energy: -49.205 flat angles P-C4'-P energy: -27.424 tors. eta vs tors. theta energy: 0.824 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: 9 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1016.221576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.221576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.221576 (E_RNA) where: Base-Base interactions energy: -685.292 where: short stacking energy: -288.504 Base-Backbone interact. energy: -2.292 local terms energy: -328.636925 where: bonds (distance) C4'-P energy: -63.185 bonds (distance) P-C4' energy: -66.804 flat angles C4'-P-C4' energy: -68.104 flat angles P-C4'-P energy: -50.853 tors. eta vs tors. theta energy: -79.690 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: 2, replica: 6 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -972.452699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.452699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.452699 (E_RNA) where: Base-Base interactions energy: -651.282 where: short stacking energy: -294.683 Base-Backbone interact. energy: 1.294 local terms energy: -322.464347 where: bonds (distance) C4'-P energy: -57.005 bonds (distance) P-C4' energy: -58.729 flat angles C4'-P-C4' energy: -58.294 flat angles P-C4'-P energy: -50.441 tors. eta vs tors. theta energy: -97.996 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: 296 Temperature: 1.000000 Total energy: -908.498507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.498507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.498507 (E_RNA) where: Base-Base interactions energy: -608.068 where: short stacking energy: -253.466 Base-Backbone interact. energy: -0.665 local terms energy: -299.766445 where: bonds (distance) C4'-P energy: -58.027 bonds (distance) P-C4' energy: -67.354 flat angles C4'-P-C4' energy: -67.676 flat angles P-C4'-P energy: -36.504 tors. eta vs tors. theta energy: -70.205 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: 1 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -866.533941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.533941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.533941 (E_RNA) where: Base-Base interactions energy: -569.149 where: short stacking energy: -272.079 Base-Backbone interact. energy: 0.855 local terms energy: -298.239782 where: bonds (distance) C4'-P energy: -51.729 bonds (distance) P-C4' energy: -64.943 flat angles C4'-P-C4' energy: -64.491 flat angles P-C4'-P energy: -42.818 tors. eta vs tors. theta energy: -74.259 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: 5, replica: 3 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -805.077004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.077004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.077004 (E_RNA) where: Base-Base interactions energy: -523.447 where: short stacking energy: -259.295 Base-Backbone interact. energy: 0.184 local terms energy: -281.813727 where: bonds (distance) C4'-P energy: -52.032 bonds (distance) P-C4' energy: -49.233 flat angles C4'-P-C4' energy: -61.126 flat angles P-C4'-P energy: -41.424 tors. eta vs tors. theta energy: -77.998 Dist. restrs. and SS energy: 0.000 (S_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: 296 Temperature: 1.150000 Total energy: -707.862314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.862314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.862314 (E_RNA) where: Base-Base interactions energy: -450.745 where: short stacking energy: -217.159 Base-Backbone interact. energy: -0.675 local terms energy: -256.441658 where: bonds (distance) C4'-P energy: -49.181 bonds (distance) P-C4' energy: -56.433 flat angles C4'-P-C4' energy: -64.311 flat angles P-C4'-P energy: -32.632 tors. eta vs tors. theta energy: -53.884 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: 7, replica: 10 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -628.267184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.267184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.267184 (E_RNA) where: Base-Base interactions energy: -402.388 where: short stacking energy: -175.666 Base-Backbone interact. energy: -0.677 local terms energy: -225.202530 where: bonds (distance) C4'-P energy: -49.189 bonds (distance) P-C4' energy: -50.487 flat angles C4'-P-C4' energy: -46.662 flat angles P-C4'-P energy: -36.509 tors. eta vs tors. theta energy: -42.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -503.234855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.234855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.234855 (E_RNA) where: Base-Base interactions energy: -291.087 where: short stacking energy: -135.968 Base-Backbone interact. energy: -1.005 local terms energy: -211.142094 where: bonds (distance) C4'-P energy: -47.948 bonds (distance) P-C4' energy: -54.259 flat angles C4'-P-C4' energy: -57.292 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -25.212 Dist. restrs. and SS energy: 0.000 (S_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: 296 Temperature: 1.300000 Total energy: -375.952342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.952342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.952342 (E_RNA) where: Base-Base interactions energy: -190.037 where: short stacking energy: -120.410 Base-Backbone interact. energy: 1.211 local terms energy: -187.126881 where: bonds (distance) C4'-P energy: -53.309 bonds (distance) P-C4' energy: -45.247 flat angles C4'-P-C4' energy: -49.902 flat angles P-C4'-P energy: -35.411 tors. eta vs tors. theta energy: -3.258 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: 10, replica: 2 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -328.060495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.060495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.060495 (E_RNA) where: Base-Base interactions energy: -152.350 where: short stacking energy: -102.025 Base-Backbone interact. energy: -1.807 local terms energy: -173.902988 where: bonds (distance) C4'-P energy: -56.867 bonds (distance) P-C4' energy: -55.238 flat angles C4'-P-C4' energy: -53.582 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: 10.109 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: 9 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -1018.327937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.327937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.327937 (E_RNA) where: Base-Base interactions energy: -688.555 where: short stacking energy: -291.277 Base-Backbone interact. energy: -0.176 local terms energy: -329.596963 where: bonds (distance) C4'-P energy: -60.371 bonds (distance) P-C4' energy: -64.747 flat angles C4'-P-C4' energy: -74.241 flat angles P-C4'-P energy: -48.196 tors. eta vs tors. theta energy: -82.041 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: 2, replica: 8 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -953.566683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.566683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.566683 (E_RNA) where: Base-Base interactions energy: -652.789 where: short stacking energy: -284.309 Base-Backbone interact. energy: -0.672 local terms energy: -300.105072 where: bonds (distance) C4'-P energy: -60.450 bonds (distance) P-C4' energy: -58.499 flat angles C4'-P-C4' energy: -61.558 flat angles P-C4'-P energy: -34.423 tors. eta vs tors. theta energy: -85.175 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: 3, replica: 6 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -937.376190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.376190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.376190 (E_RNA) where: Base-Base interactions energy: -628.164 where: short stacking energy: -280.701 Base-Backbone interact. energy: 2.907 local terms energy: -312.119445 where: bonds (distance) C4'-P energy: -59.223 bonds (distance) P-C4' energy: -62.112 flat angles C4'-P-C4' energy: -68.845 flat angles P-C4'-P energy: -34.591 tors. eta vs tors. theta energy: -87.349 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: 4, replica: 1 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -899.028147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.028147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.028147 (E_RNA) where: Base-Base interactions energy: -599.882 where: short stacking energy: -304.470 Base-Backbone interact. energy: -0.381 local terms energy: -298.765306 where: bonds (distance) C4'-P energy: -56.879 bonds (distance) P-C4' energy: -54.792 flat angles C4'-P-C4' energy: -62.019 flat angles P-C4'-P energy: -44.909 tors. eta vs tors. theta energy: -80.167 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: 297 Temperature: 1.100000 Total energy: -791.983823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.983823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.983823 (E_RNA) where: Base-Base interactions energy: -532.566 where: short stacking energy: -250.808 Base-Backbone interact. energy: 0.916 local terms energy: -260.333276 where: bonds (distance) C4'-P energy: -44.923 bonds (distance) P-C4' energy: -52.031 flat angles C4'-P-C4' energy: -63.988 flat angles P-C4'-P energy: -34.995 tors. eta vs tors. theta energy: -64.397 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: 6, replica: 4 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -663.414995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.414995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.414995 (E_RNA) where: Base-Base interactions energy: -433.064 where: short stacking energy: -196.829 Base-Backbone interact. energy: -1.951 local terms energy: -228.399719 where: bonds (distance) C4'-P energy: -39.143 bonds (distance) P-C4' energy: -49.434 flat angles C4'-P-C4' energy: -58.615 flat angles P-C4'-P energy: -40.053 tors. eta vs tors. theta energy: -41.155 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: 7, replica: 10 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -591.128997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.128997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.128997 (E_RNA) where: Base-Base interactions energy: -374.313 where: short stacking energy: -158.093 Base-Backbone interact. energy: 2.032 local terms energy: -218.847253 where: bonds (distance) C4'-P energy: -56.349 bonds (distance) P-C4' energy: -49.329 flat angles C4'-P-C4' energy: -54.080 flat angles P-C4'-P energy: -30.436 tors. eta vs tors. theta energy: -28.654 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: 5 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -504.082703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.082703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.082703 (E_RNA) where: Base-Base interactions energy: -296.236 where: short stacking energy: -164.920 Base-Backbone interact. energy: -2.330 local terms energy: -205.516673 where: bonds (distance) C4'-P energy: -54.586 bonds (distance) P-C4' energy: -47.029 flat angles C4'-P-C4' energy: -47.141 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -34.902 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: 9, replica: 7 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -368.225126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.225126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.225126 (E_RNA) where: Base-Base interactions energy: -183.735 where: short stacking energy: -108.294 Base-Backbone interact. energy: 3.234 local terms energy: -187.724133 where: bonds (distance) C4'-P energy: -46.263 bonds (distance) P-C4' energy: -52.788 flat angles C4'-P-C4' energy: -45.752 flat angles P-C4'-P energy: -33.757 tors. eta vs tors. theta energy: -9.164 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: 10, replica: 2 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -349.029710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.029710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.029710 (E_RNA) where: Base-Base interactions energy: -154.496 where: short stacking energy: -79.170 Base-Backbone interact. energy: -0.061 local terms energy: -194.472160 where: bonds (distance) C4'-P energy: -54.715 bonds (distance) P-C4' energy: -44.009 flat angles C4'-P-C4' energy: -56.467 flat angles P-C4'-P energy: -29.557 tors. eta vs tors. theta energy: -9.723 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: 9 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1021.573674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.573674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.573674 (E_RNA) where: Base-Base interactions energy: -704.824 where: short stacking energy: -303.394 Base-Backbone interact. energy: -0.959 local terms energy: -315.790047 where: bonds (distance) C4'-P energy: -59.212 bonds (distance) P-C4' energy: -67.705 flat angles C4'-P-C4' energy: -63.400 flat angles P-C4'-P energy: -42.900 tors. eta vs tors. theta energy: -82.573 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: 2, replica: 8 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -954.034126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.034126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.034126 (E_RNA) where: Base-Base interactions energy: -662.129 where: short stacking energy: -268.876 Base-Backbone interact. energy: -3.363 local terms energy: -288.542070 where: bonds (distance) C4'-P energy: -59.885 bonds (distance) P-C4' energy: -57.393 flat angles C4'-P-C4' energy: -64.636 flat angles P-C4'-P energy: -38.969 tors. eta vs tors. theta energy: -67.659 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: 3, replica: 1 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -943.668681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.668681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.668681 (E_RNA) where: Base-Base interactions energy: -626.491 where: short stacking energy: -292.627 Base-Backbone interact. energy: -0.899 local terms energy: -316.277796 where: bonds (distance) C4'-P energy: -57.600 bonds (distance) P-C4' energy: -58.896 flat angles C4'-P-C4' energy: -64.762 flat angles P-C4'-P energy: -42.368 tors. eta vs tors. theta energy: -92.652 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: 4, replica: 6 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -906.933148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.933148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.933148 (E_RNA) where: Base-Base interactions energy: -583.556 where: short stacking energy: -249.350 Base-Backbone interact. energy: -0.093 local terms energy: -323.284330 where: bonds (distance) C4'-P energy: -60.725 bonds (distance) P-C4' energy: -64.882 flat angles C4'-P-C4' energy: -65.545 flat angles P-C4'-P energy: -44.492 tors. eta vs tors. theta energy: -87.642 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: 5, replica: 3 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -773.625653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.625653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.625653 (E_RNA) where: Base-Base interactions energy: -496.973 where: short stacking energy: -227.189 Base-Backbone interact. energy: 1.959 local terms energy: -278.611274 where: bonds (distance) C4'-P energy: -51.240 bonds (distance) P-C4' energy: -61.960 flat angles C4'-P-C4' energy: -69.944 flat angles P-C4'-P energy: -31.634 tors. eta vs tors. theta energy: -63.833 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: 4 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -683.568578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.568578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.568578 (E_RNA) where: Base-Base interactions energy: -445.918 where: short stacking energy: -207.600 Base-Backbone interact. energy: -1.147 local terms energy: -236.503880 where: bonds (distance) C4'-P energy: -56.373 bonds (distance) P-C4' energy: -57.049 flat angles C4'-P-C4' energy: -51.005 flat angles P-C4'-P energy: -30.752 tors. eta vs tors. theta energy: -41.325 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: 10 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -592.105315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.105315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.105315 (E_RNA) where: Base-Base interactions energy: -364.244 where: short stacking energy: -199.158 Base-Backbone interact. energy: 2.785 local terms energy: -230.647126 where: bonds (distance) C4'-P energy: -48.444 bonds (distance) P-C4' energy: -52.409 flat angles C4'-P-C4' energy: -52.795 flat angles P-C4'-P energy: -34.694 tors. eta vs tors. theta energy: -42.305 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: 5 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -461.927269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.927269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.927269 (E_RNA) where: Base-Base interactions energy: -252.817 where: short stacking energy: -149.335 Base-Backbone interact. energy: -1.198 local terms energy: -207.912607 where: bonds (distance) C4'-P energy: -44.207 bonds (distance) P-C4' energy: -53.048 flat angles C4'-P-C4' energy: -52.691 flat angles P-C4'-P energy: -39.552 tors. eta vs tors. theta energy: -18.415 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: 2 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -327.093499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.093499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.093499 (E_RNA) where: Base-Base interactions energy: -161.167 where: short stacking energy: -90.742 Base-Backbone interact. energy: 0.463 local terms energy: -166.389091 where: bonds (distance) C4'-P energy: -58.710 bonds (distance) P-C4' energy: -47.680 flat angles C4'-P-C4' energy: -47.261 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: 2.265 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: 10, replica: 7 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -311.078113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.078113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.078113 (E_RNA) where: Base-Base interactions energy: -145.912 where: short stacking energy: -91.467 Base-Backbone interact. energy: -0.905 local terms energy: -164.261310 where: bonds (distance) C4'-P energy: -47.752 bonds (distance) P-C4' energy: -52.363 flat angles C4'-P-C4' energy: -37.858 flat angles P-C4'-P energy: -31.546 tors. eta vs tors. theta energy: 5.258 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: 9 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1029.265613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.265613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.265613 (E_RNA) where: Base-Base interactions energy: -694.193 where: short stacking energy: -290.687 Base-Backbone interact. energy: -0.449 local terms energy: -334.623854 where: bonds (distance) C4'-P energy: -63.330 bonds (distance) P-C4' energy: -66.243 flat angles C4'-P-C4' energy: -66.216 flat angles P-C4'-P energy: -52.259 tors. eta vs tors. theta energy: -86.575 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: 2, replica: 8 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -978.847944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.847944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.847944 (E_RNA) where: Base-Base interactions energy: -673.581 where: short stacking energy: -286.635 Base-Backbone interact. energy: -1.077 local terms energy: -304.189869 where: bonds (distance) C4'-P energy: -52.404 bonds (distance) P-C4' energy: -63.763 flat angles C4'-P-C4' energy: -68.928 flat angles P-C4'-P energy: -37.435 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: 3, replica: 1 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -931.330354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.330354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.330354 (E_RNA) where: Base-Base interactions energy: -626.389 where: short stacking energy: -285.439 Base-Backbone interact. energy: 0.687 local terms energy: -305.627972 where: bonds (distance) C4'-P energy: -48.692 bonds (distance) P-C4' energy: -67.641 flat angles C4'-P-C4' energy: -61.126 flat angles P-C4'-P energy: -46.854 tors. eta vs tors. theta energy: -81.316 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: 4, replica: 6 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -916.582994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.582994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.582994 (E_RNA) where: Base-Base interactions energy: -607.972 where: short stacking energy: -279.749 Base-Backbone interact. energy: 0.117 local terms energy: -308.728330 where: bonds (distance) C4'-P energy: -60.231 bonds (distance) P-C4' energy: -57.403 flat angles C4'-P-C4' energy: -63.341 flat angles P-C4'-P energy: -42.338 tors. eta vs tors. theta energy: -85.416 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: 5, replica: 3 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -779.757694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.757694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.757694 (E_RNA) where: Base-Base interactions energy: -519.150 where: short stacking energy: -237.142 Base-Backbone interact. energy: -1.232 local terms energy: -259.375319 where: bonds (distance) C4'-P energy: -40.865 bonds (distance) P-C4' energy: -54.519 flat angles C4'-P-C4' energy: -57.542 flat angles P-C4'-P energy: -45.228 tors. eta vs tors. theta energy: -61.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -682.414167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.414167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.414167 (E_RNA) where: Base-Base interactions energy: -426.043 where: short stacking energy: -201.005 Base-Backbone interact. energy: -0.546 local terms energy: -255.824654 where: bonds (distance) C4'-P energy: -51.827 bonds (distance) P-C4' energy: -58.648 flat angles C4'-P-C4' energy: -57.824 flat angles P-C4'-P energy: -41.735 tors. eta vs tors. theta energy: -45.790 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: 7, replica: 10 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -630.880928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.880928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.880928 (E_RNA) where: Base-Base interactions energy: -417.974 where: short stacking energy: -174.133 Base-Backbone interact. energy: -2.807 local terms energy: -210.100640 where: bonds (distance) C4'-P energy: -47.204 bonds (distance) P-C4' energy: -47.917 flat angles C4'-P-C4' energy: -45.762 flat angles P-C4'-P energy: -36.684 tors. eta vs tors. theta energy: -32.534 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: 8, replica: 5 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -469.056520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.056520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.056520 (E_RNA) where: Base-Base interactions energy: -262.496 where: short stacking energy: -126.736 Base-Backbone interact. energy: -3.229 local terms energy: -203.332187 where: bonds (distance) C4'-P energy: -55.170 bonds (distance) P-C4' energy: -58.701 flat angles C4'-P-C4' energy: -50.752 flat angles P-C4'-P energy: -30.505 tors. eta vs tors. theta energy: -8.205 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: 9, replica: 2 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -330.671128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.671128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.671128 (E_RNA) where: Base-Base interactions energy: -146.176 where: short stacking energy: -97.728 Base-Backbone interact. energy: 3.772 local terms energy: -188.266911 where: bonds (distance) C4'-P energy: -67.210 bonds (distance) P-C4' energy: -58.125 flat angles C4'-P-C4' energy: -36.151 flat angles P-C4'-P energy: -27.193 tors. eta vs tors. theta energy: 0.412 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: 10, replica: 7 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -345.161595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.161595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.161595 (E_RNA) where: Base-Base interactions energy: -168.562 where: short stacking energy: -106.456 Base-Backbone interact. energy: -3.024 local terms energy: -173.576028 where: bonds (distance) C4'-P energy: -50.709 bonds (distance) P-C4' energy: -47.565 flat angles C4'-P-C4' energy: -41.455 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -11.967 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: 1, replica: 8 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -999.320110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.320110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.320110 (E_RNA) where: Base-Base interactions energy: -670.827 where: short stacking energy: -289.024 Base-Backbone interact. energy: -0.825 local terms energy: -327.668004 where: bonds (distance) C4'-P energy: -65.027 bonds (distance) P-C4' energy: -64.509 flat angles C4'-P-C4' energy: -67.576 flat angles P-C4'-P energy: -44.656 tors. eta vs tors. theta energy: -85.901 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: 2, replica: 9 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -980.917143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.917143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.917143 (E_RNA) where: Base-Base interactions energy: -683.756 where: short stacking energy: -281.409 Base-Backbone interact. energy: -0.630 local terms energy: -296.531717 where: bonds (distance) C4'-P energy: -48.015 bonds (distance) P-C4' energy: -66.678 flat angles C4'-P-C4' energy: -57.614 flat angles P-C4'-P energy: -47.241 tors. eta vs tors. theta energy: -76.984 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: 3, replica: 1 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -934.849701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.849701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.849701 (E_RNA) where: Base-Base interactions energy: -619.035 where: short stacking energy: -287.007 Base-Backbone interact. energy: -1.046 local terms energy: -314.769160 where: bonds (distance) C4'-P energy: -61.878 bonds (distance) P-C4' energy: -59.349 flat angles C4'-P-C4' energy: -70.083 flat angles P-C4'-P energy: -37.901 tors. eta vs tors. theta energy: -85.558 Dist. restrs. and SS energy: 0.000 (S_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: 300 Temperature: 1.050000 Total energy: -936.842739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.842739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.842739 (E_RNA) where: Base-Base interactions energy: -607.549 where: short stacking energy: -281.587 Base-Backbone interact. energy: -0.185 local terms energy: -329.109100 where: bonds (distance) C4'-P energy: -60.289 bonds (distance) P-C4' energy: -67.660 flat angles C4'-P-C4' energy: -60.106 flat angles P-C4'-P energy: -43.923 tors. eta vs tors. theta energy: -97.131 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: 5, replica: 4 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -637.155700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.155700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.155700 (E_RNA) where: Base-Base interactions energy: -400.674 where: short stacking energy: -179.048 Base-Backbone interact. energy: 1.052 local terms energy: -237.534010 where: bonds (distance) C4'-P energy: -56.752 bonds (distance) P-C4' energy: -59.444 flat angles C4'-P-C4' energy: -51.651 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -41.865 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: 3 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -722.393204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.393204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.393204 (E_RNA) where: Base-Base interactions energy: -455.162 where: short stacking energy: -232.461 Base-Backbone interact. energy: -1.741 local terms energy: -265.489562 where: bonds (distance) C4'-P energy: -52.998 bonds (distance) P-C4' energy: -50.069 flat angles C4'-P-C4' energy: -57.563 flat angles P-C4'-P energy: -37.570 tors. eta vs tors. theta energy: -67.291 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: 7, replica: 10 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -624.530099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.530099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.530099 (E_RNA) where: Base-Base interactions energy: -412.427 where: short stacking energy: -193.298 Base-Backbone interact. energy: -2.554 local terms energy: -209.548702 where: bonds (distance) C4'-P energy: -48.154 bonds (distance) P-C4' energy: -43.443 flat angles C4'-P-C4' energy: -52.347 flat angles P-C4'-P energy: -32.691 tors. eta vs tors. theta energy: -32.913 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: 8, replica: 5 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -479.863297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.863297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.863297 (E_RNA) where: Base-Base interactions energy: -274.459 where: short stacking energy: -136.020 Base-Backbone interact. energy: -0.736 local terms energy: -204.668969 where: bonds (distance) C4'-P energy: -53.622 bonds (distance) P-C4' energy: -50.041 flat angles C4'-P-C4' energy: -50.749 flat angles P-C4'-P energy: -28.515 tors. eta vs tors. theta energy: -21.741 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: 2 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -334.423542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.423542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.423542 (E_RNA) where: Base-Base interactions energy: -169.569 where: short stacking energy: -89.991 Base-Backbone interact. energy: -2.064 local terms energy: -162.790265 where: bonds (distance) C4'-P energy: -41.038 bonds (distance) P-C4' energy: -49.834 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -29.132 tors. eta vs tors. theta energy: -8.538 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: 10, replica: 7 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -324.020416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.020416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.020416 (E_RNA) where: Base-Base interactions energy: -149.021 where: short stacking energy: -112.755 Base-Backbone interact. energy: -0.488 local terms energy: -174.510951 where: bonds (distance) C4'-P energy: -50.339 bonds (distance) P-C4' energy: -46.936 flat angles C4'-P-C4' energy: -42.321 flat angles P-C4'-P energy: -28.908 tors. eta vs tors. theta energy: -6.008 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: 1, replica: 8 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -987.415769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.415769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.415769 (E_RNA) where: Base-Base interactions energy: -676.472 where: short stacking energy: -289.483 Base-Backbone interact. energy: 0.431 local terms energy: -311.374477 where: bonds (distance) C4'-P energy: -58.379 bonds (distance) P-C4' energy: -62.816 flat angles C4'-P-C4' energy: -60.153 flat angles P-C4'-P energy: -48.765 tors. eta vs tors. theta energy: -81.262 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: 2, replica: 9 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -982.168392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.168392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.168392 (E_RNA) where: Base-Base interactions energy: -684.573 where: short stacking energy: -288.555 Base-Backbone interact. energy: 0.470 local terms energy: -298.065283 where: bonds (distance) C4'-P energy: -53.330 bonds (distance) P-C4' energy: -54.650 flat angles C4'-P-C4' energy: -70.794 flat angles P-C4'-P energy: -40.248 tors. eta vs tors. theta energy: -79.043 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: 3, replica: 1 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -938.782672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.782672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.782672 (E_RNA) where: Base-Base interactions energy: -637.928 where: short stacking energy: -293.922 Base-Backbone interact. energy: -0.933 local terms energy: -299.922290 where: bonds (distance) C4'-P energy: -51.760 bonds (distance) P-C4' energy: -61.292 flat angles C4'-P-C4' energy: -59.158 flat angles P-C4'-P energy: -50.480 tors. eta vs tors. theta energy: -77.231 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: 4, replica: 6 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -908.914257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.914257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.914257 (E_RNA) where: Base-Base interactions energy: -603.249 where: short stacking energy: -267.960 Base-Backbone interact. energy: -1.600 local terms energy: -304.064526 where: bonds (distance) C4'-P energy: -59.231 bonds (distance) P-C4' energy: -59.633 flat angles C4'-P-C4' energy: -66.665 flat angles P-C4'-P energy: -40.371 tors. eta vs tors. theta energy: -78.165 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: 5, replica: 4 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -676.404824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.404824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.404824 (E_RNA) where: Base-Base interactions energy: -430.002 where: short stacking energy: -206.248 Base-Backbone interact. energy: 3.479 local terms energy: -249.881544 where: bonds (distance) C4'-P energy: -47.183 bonds (distance) P-C4' energy: -55.259 flat angles C4'-P-C4' energy: -57.362 flat angles P-C4'-P energy: -39.247 tors. eta vs tors. theta energy: -50.830 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: 6, replica: 3 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -722.530702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.530702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.530702 (E_RNA) where: Base-Base interactions energy: -460.709 where: short stacking energy: -214.062 Base-Backbone interact. energy: -1.283 local terms energy: -260.538697 where: bonds (distance) C4'-P energy: -50.319 bonds (distance) P-C4' energy: -56.533 flat angles C4'-P-C4' energy: -65.840 flat angles P-C4'-P energy: -38.401 tors. eta vs tors. theta energy: -49.446 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: 10 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -660.041039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.041039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.041039 (E_RNA) where: Base-Base interactions energy: -419.324 where: short stacking energy: -171.101 Base-Backbone interact. energy: -2.074 local terms energy: -238.643303 where: bonds (distance) C4'-P energy: -56.218 bonds (distance) P-C4' energy: -53.127 flat angles C4'-P-C4' energy: -62.252 flat angles P-C4'-P energy: -32.615 tors. eta vs tors. theta energy: -34.431 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: 5 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -448.391584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.391584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.391584 (E_RNA) where: Base-Base interactions energy: -252.388 where: short stacking energy: -127.689 Base-Backbone interact. energy: -0.667 local terms energy: -195.336617 where: bonds (distance) C4'-P energy: -57.860 bonds (distance) P-C4' energy: -57.288 flat angles C4'-P-C4' energy: -35.554 flat angles P-C4'-P energy: -29.056 tors. eta vs tors. theta energy: -15.578 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: 2 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -351.953489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.953489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.953489 (E_RNA) where: Base-Base interactions energy: -177.831 where: short stacking energy: -97.905 Base-Backbone interact. energy: -2.052 local terms energy: -172.069635 where: bonds (distance) C4'-P energy: -53.435 bonds (distance) P-C4' energy: -46.192 flat angles C4'-P-C4' energy: -43.669 flat angles P-C4'-P energy: -35.873 tors. eta vs tors. theta energy: 7.100 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: 7 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -329.616046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.616046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.616046 (E_RNA) where: Base-Base interactions energy: -145.203 where: short stacking energy: -95.933 Base-Backbone interact. energy: -1.644 local terms energy: -182.768653 where: bonds (distance) C4'-P energy: -48.720 bonds (distance) P-C4' energy: -52.033 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -38.560 tors. eta vs tors. theta energy: -10.885 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: 1, replica: 9 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1011.911364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.911364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.911364 (E_RNA) where: Base-Base interactions energy: -694.363 where: short stacking energy: -294.235 Base-Backbone interact. energy: -1.941 local terms energy: -315.606929 where: bonds (distance) C4'-P energy: -66.168 bonds (distance) P-C4' energy: -56.760 flat angles C4'-P-C4' energy: -70.506 flat angles P-C4'-P energy: -42.181 tors. eta vs tors. theta energy: -79.991 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: 2, replica: 8 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -956.185154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.185154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.185154 (E_RNA) where: Base-Base interactions energy: -657.630 where: short stacking energy: -283.135 Base-Backbone interact. energy: -1.451 local terms energy: -297.104366 where: bonds (distance) C4'-P energy: -47.491 bonds (distance) P-C4' energy: -66.505 flat angles C4'-P-C4' energy: -63.566 flat angles P-C4'-P energy: -40.670 tors. eta vs tors. theta energy: -78.873 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: 3, replica: 1 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -911.327739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.327739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.327739 (E_RNA) where: Base-Base interactions energy: -613.393 where: short stacking energy: -273.577 Base-Backbone interact. energy: -2.048 local terms energy: -295.886878 where: bonds (distance) C4'-P energy: -49.707 bonds (distance) P-C4' energy: -57.711 flat angles C4'-P-C4' energy: -64.484 flat angles P-C4'-P energy: -49.177 tors. eta vs tors. theta energy: -74.809 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: 4, replica: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -913.657599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.657599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.657599 (E_RNA) where: Base-Base interactions energy: -614.188 where: short stacking energy: -273.810 Base-Backbone interact. energy: -1.168 local terms energy: -298.301521 where: bonds (distance) C4'-P energy: -57.905 bonds (distance) P-C4' energy: -48.102 flat angles C4'-P-C4' energy: -64.042 flat angles P-C4'-P energy: -46.192 tors. eta vs tors. theta energy: -82.061 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: 5, replica: 3 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -719.202515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.202515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.202515 (E_RNA) where: Base-Base interactions energy: -469.931 where: short stacking energy: -226.537 Base-Backbone interact. energy: -0.602 local terms energy: -248.669257 where: bonds (distance) C4'-P energy: -44.371 bonds (distance) P-C4' energy: -59.621 flat angles C4'-P-C4' energy: -54.080 flat angles P-C4'-P energy: -35.679 tors. eta vs tors. theta energy: -54.918 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: 6, replica: 4 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -667.194344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.194344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.194344 (E_RNA) where: Base-Base interactions energy: -434.903 where: short stacking energy: -190.730 Base-Backbone interact. energy: -2.635 local terms energy: -229.655930 where: bonds (distance) C4'-P energy: -49.086 bonds (distance) P-C4' energy: -45.753 flat angles C4'-P-C4' energy: -59.840 flat angles P-C4'-P energy: -38.511 tors. eta vs tors. theta energy: -36.466 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: 7, replica: 10 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -658.680402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.680402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.680402 (E_RNA) where: Base-Base interactions energy: -431.894 where: short stacking energy: -205.597 Base-Backbone interact. energy: -1.557 local terms energy: -225.230050 where: bonds (distance) C4'-P energy: -51.854 bonds (distance) P-C4' energy: -50.922 flat angles C4'-P-C4' energy: -47.684 flat angles P-C4'-P energy: -31.308 tors. eta vs tors. theta energy: -43.463 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: 5 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -500.740268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.740268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.740268 (E_RNA) where: Base-Base interactions energy: -287.280 where: short stacking energy: -137.714 Base-Backbone interact. energy: -0.642 local terms energy: -212.818402 where: bonds (distance) C4'-P energy: -45.324 bonds (distance) P-C4' energy: -57.053 flat angles C4'-P-C4' energy: -44.340 flat angles P-C4'-P energy: -43.212 tors. eta vs tors. theta energy: -22.890 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: 2 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -341.052461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.052461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.052461 (E_RNA) where: Base-Base interactions energy: -150.621 where: short stacking energy: -87.722 Base-Backbone interact. energy: 0.253 local terms energy: -190.684179 where: bonds (distance) C4'-P energy: -49.727 bonds (distance) P-C4' energy: -58.861 flat angles C4'-P-C4' energy: -57.600 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: 2.029 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: 7 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -321.363771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.363771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.363771 (E_RNA) where: Base-Base interactions energy: -151.657 where: short stacking energy: -93.936 Base-Backbone interact. energy: -1.488 local terms energy: -168.218938 where: bonds (distance) C4'-P energy: -48.195 bonds (distance) P-C4' energy: -52.875 flat angles C4'-P-C4' energy: -38.405 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -3.084 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: 1, replica: 9 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -1012.505224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.505224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.505224 (E_RNA) where: Base-Base interactions energy: -696.035 where: short stacking energy: -291.743 Base-Backbone interact. energy: -0.708 local terms energy: -315.761794 where: bonds (distance) C4'-P energy: -58.560 bonds (distance) P-C4' energy: -62.094 flat angles C4'-P-C4' energy: -71.632 flat angles P-C4'-P energy: -43.162 tors. eta vs tors. theta energy: -80.314 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: 2, replica: 1 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -926.421995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.421995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.421995 (E_RNA) where: Base-Base interactions energy: -622.827 where: short stacking energy: -291.376 Base-Backbone interact. energy: -1.013 local terms energy: -302.582274 where: bonds (distance) C4'-P energy: -54.319 bonds (distance) P-C4' energy: -65.566 flat angles C4'-P-C4' energy: -61.453 flat angles P-C4'-P energy: -44.472 tors. eta vs tors. theta energy: -76.773 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: 3, replica: 8 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -926.225110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.225110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.225110 (E_RNA) where: Base-Base interactions energy: -623.901 where: short stacking energy: -266.903 Base-Backbone interact. energy: -0.279 local terms energy: -302.044980 where: bonds (distance) C4'-P energy: -60.715 bonds (distance) P-C4' energy: -62.397 flat angles C4'-P-C4' energy: -67.919 flat angles P-C4'-P energy: -31.716 tors. eta vs tors. theta energy: -79.298 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: 4, replica: 6 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -945.074728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.074728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.074728 (E_RNA) where: Base-Base interactions energy: -636.763 where: short stacking energy: -273.440 Base-Backbone interact. energy: 0.897 local terms energy: -309.208370 where: bonds (distance) C4'-P energy: -57.118 bonds (distance) P-C4' energy: -71.793 flat angles C4'-P-C4' energy: -58.142 flat angles P-C4'-P energy: -40.243 tors. eta vs tors. theta energy: -81.912 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: 5, replica: 3 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -718.336463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.336463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.336463 (E_RNA) where: Base-Base interactions energy: -468.731 where: short stacking energy: -209.483 Base-Backbone interact. energy: -1.334 local terms energy: -248.271455 where: bonds (distance) C4'-P energy: -60.523 bonds (distance) P-C4' energy: -48.286 flat angles C4'-P-C4' energy: -56.119 flat angles P-C4'-P energy: -30.700 tors. eta vs tors. theta energy: -52.643 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: 6, replica: 4 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -652.564071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.564071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.564071 (E_RNA) where: Base-Base interactions energy: -409.710 where: short stacking energy: -192.900 Base-Backbone interact. energy: -0.750 local terms energy: -242.104596 where: bonds (distance) C4'-P energy: -58.038 bonds (distance) P-C4' energy: -51.178 flat angles C4'-P-C4' energy: -55.469 flat angles P-C4'-P energy: -41.149 tors. eta vs tors. theta energy: -36.270 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: 7, replica: 10 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -655.372647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.372647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.372647 (E_RNA) where: Base-Base interactions energy: -433.360 where: short stacking energy: -200.151 Base-Backbone interact. energy: 5.593 local terms energy: -227.606181 where: bonds (distance) C4'-P energy: -50.571 bonds (distance) P-C4' energy: -62.621 flat angles C4'-P-C4' energy: -51.562 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -36.854 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: 8, replica: 5 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -508.314145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.314145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.314145 (E_RNA) where: Base-Base interactions energy: -307.188 where: short stacking energy: -139.706 Base-Backbone interact. energy: -0.776 local terms energy: -200.351068 where: bonds (distance) C4'-P energy: -43.605 bonds (distance) P-C4' energy: -58.828 flat angles C4'-P-C4' energy: -43.925 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -27.698 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: 9, replica: 2 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -354.806056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.806056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.806056 (E_RNA) where: Base-Base interactions energy: -171.809 where: short stacking energy: -110.678 Base-Backbone interact. energy: 0.867 local terms energy: -183.864111 where: bonds (distance) C4'-P energy: -40.153 bonds (distance) P-C4' energy: -55.286 flat angles C4'-P-C4' energy: -44.444 flat angles P-C4'-P energy: -32.120 tors. eta vs tors. theta energy: -11.862 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: 7 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -289.589277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.589277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.589277 (E_RNA) where: Base-Base interactions energy: -157.239 where: short stacking energy: -87.629 Base-Backbone interact. energy: 3.680 local terms energy: -136.030375 where: bonds (distance) C4'-P energy: -42.859 bonds (distance) P-C4' energy: -37.478 flat angles C4'-P-C4' energy: -38.503 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: 8.604 Dist. restrs. and SS energy: 0.000 (S_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: 304 Temperature: 0.900000 Total energy: -999.627927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.627927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.627927 (E_RNA) where: Base-Base interactions energy: -687.666 where: short stacking energy: -291.722 Base-Backbone interact. energy: -1.931 local terms energy: -310.030344 where: bonds (distance) C4'-P energy: -50.699 bonds (distance) P-C4' energy: -63.441 flat angles C4'-P-C4' energy: -70.557 flat angles P-C4'-P energy: -39.158 tors. eta vs tors. theta energy: -86.175 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: 2, replica: 1 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -927.439162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.439162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.439162 (E_RNA) where: Base-Base interactions energy: -620.619 where: short stacking energy: -283.476 Base-Backbone interact. energy: -1.382 local terms energy: -305.438512 where: bonds (distance) C4'-P energy: -65.126 bonds (distance) P-C4' energy: -55.729 flat angles C4'-P-C4' energy: -62.558 flat angles P-C4'-P energy: -44.855 tors. eta vs tors. theta energy: -77.171 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: 3, replica: 6 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -956.528469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.528469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.528469 (E_RNA) where: Base-Base interactions energy: -630.301 where: short stacking energy: -279.073 Base-Backbone interact. energy: -1.107 local terms energy: -325.120419 where: bonds (distance) C4'-P energy: -64.399 bonds (distance) P-C4' energy: -57.636 flat angles C4'-P-C4' energy: -66.234 flat angles P-C4'-P energy: -46.059 tors. eta vs tors. theta energy: -90.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -915.135487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.135487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.135487 (E_RNA) where: Base-Base interactions energy: -608.449 where: short stacking energy: -263.768 Base-Backbone interact. energy: -1.227 local terms energy: -305.458793 where: bonds (distance) C4'-P energy: -56.092 bonds (distance) P-C4' energy: -63.150 flat angles C4'-P-C4' energy: -64.441 flat angles P-C4'-P energy: -44.017 tors. eta vs tors. theta energy: -77.759 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: 5, replica: 3 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -708.458412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.458412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.458412 (E_RNA) where: Base-Base interactions energy: -454.248 where: short stacking energy: -209.034 Base-Backbone interact. energy: -0.095 local terms energy: -254.115636 where: bonds (distance) C4'-P energy: -52.045 bonds (distance) P-C4' energy: -53.657 flat angles C4'-P-C4' energy: -56.327 flat angles P-C4'-P energy: -40.121 tors. eta vs tors. theta energy: -51.966 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: 6, replica: 4 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -643.118824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.118824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.118824 (E_RNA) where: Base-Base interactions energy: -402.393 where: short stacking energy: -196.849 Base-Backbone interact. energy: 0.117 local terms energy: -240.843705 where: bonds (distance) C4'-P energy: -53.612 bonds (distance) P-C4' energy: -41.788 flat angles C4'-P-C4' energy: -52.690 flat angles P-C4'-P energy: -43.343 tors. eta vs tors. theta energy: -49.411 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: 7, replica: 10 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -667.075626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.075626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.075626 (E_RNA) where: Base-Base interactions energy: -439.002 where: short stacking energy: -184.896 Base-Backbone interact. energy: -0.241 local terms energy: -227.833214 where: bonds (distance) C4'-P energy: -45.268 bonds (distance) P-C4' energy: -50.584 flat angles C4'-P-C4' energy: -55.929 flat angles P-C4'-P energy: -35.714 tors. eta vs tors. theta energy: -40.339 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: 8, replica: 5 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -510.343115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.343115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.343115 (E_RNA) where: Base-Base interactions energy: -315.361 where: short stacking energy: -155.315 Base-Backbone interact. energy: -1.812 local terms energy: -193.169469 where: bonds (distance) C4'-P energy: -44.883 bonds (distance) P-C4' energy: -46.311 flat angles C4'-P-C4' energy: -39.389 flat angles P-C4'-P energy: -33.810 tors. eta vs tors. theta energy: -28.776 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: 9, replica: 2 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -357.908726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.908726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.908726 (E_RNA) where: Base-Base interactions energy: -164.930 where: short stacking energy: -103.494 Base-Backbone interact. energy: -0.002 local terms energy: -192.976388 where: bonds (distance) C4'-P energy: -57.373 bonds (distance) P-C4' energy: -52.484 flat angles C4'-P-C4' energy: -50.578 flat angles P-C4'-P energy: -29.533 tors. eta vs tors. theta energy: -3.008 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: 10, replica: 7 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -260.947928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.947928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.947928 (E_RNA) where: Base-Base interactions energy: -104.629 where: short stacking energy: -67.309 Base-Backbone interact. energy: -1.759 local terms energy: -154.559682 where: bonds (distance) C4'-P energy: -34.229 bonds (distance) P-C4' energy: -54.257 flat angles C4'-P-C4' energy: -43.498 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: 3.256 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: 9 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -1011.706774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.706774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.706774 (E_RNA) where: Base-Base interactions energy: -693.413 where: short stacking energy: -290.825 Base-Backbone interact. energy: -2.658 local terms energy: -315.635815 where: bonds (distance) C4'-P energy: -54.314 bonds (distance) P-C4' energy: -69.167 flat angles C4'-P-C4' energy: -70.454 flat angles P-C4'-P energy: -36.829 tors. eta vs tors. theta energy: -84.872 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: 2, replica: 6 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -997.873856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.873856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.873856 (E_RNA) where: Base-Base interactions energy: -661.409 where: short stacking energy: -304.925 Base-Backbone interact. energy: -0.472 local terms energy: -335.992605 where: bonds (distance) C4'-P energy: -54.916 bonds (distance) P-C4' energy: -72.443 flat angles C4'-P-C4' energy: -67.161 flat angles P-C4'-P energy: -41.425 tors. eta vs tors. theta energy: -100.048 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: 3, replica: 1 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -926.839680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.839680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.839680 (E_RNA) where: Base-Base interactions energy: -626.216 where: short stacking energy: -270.304 Base-Backbone interact. energy: -0.033 local terms energy: -300.590422 where: bonds (distance) C4'-P energy: -60.644 bonds (distance) P-C4' energy: -54.609 flat angles C4'-P-C4' energy: -63.989 flat angles P-C4'-P energy: -43.470 tors. eta vs tors. theta energy: -77.879 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: 8 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -864.798837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.798837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.798837 (E_RNA) where: Base-Base interactions energy: -570.295 where: short stacking energy: -251.628 Base-Backbone interact. energy: -0.225 local terms energy: -294.279141 where: bonds (distance) C4'-P energy: -62.824 bonds (distance) P-C4' energy: -60.516 flat angles C4'-P-C4' energy: -58.372 flat angles P-C4'-P energy: -41.379 tors. eta vs tors. theta energy: -71.188 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: 5, replica: 3 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -714.444315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.444315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.444315 (E_RNA) where: Base-Base interactions energy: -455.595 where: short stacking energy: -229.525 Base-Backbone interact. energy: -0.810 local terms energy: -258.039622 where: bonds (distance) C4'-P energy: -44.125 bonds (distance) P-C4' energy: -56.049 flat angles C4'-P-C4' energy: -60.978 flat angles P-C4'-P energy: -44.414 tors. eta vs tors. theta energy: -52.474 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: 6, replica: 10 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -695.925662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.925662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.925662 (E_RNA) where: Base-Base interactions energy: -462.900 where: short stacking energy: -210.618 Base-Backbone interact. energy: -0.872 local terms energy: -232.153270 where: bonds (distance) C4'-P energy: -43.247 bonds (distance) P-C4' energy: -58.920 flat angles C4'-P-C4' energy: -51.152 flat angles P-C4'-P energy: -32.814 tors. eta vs tors. theta energy: -46.021 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: 7, replica: 4 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -641.128655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.128655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.128655 (E_RNA) where: Base-Base interactions energy: -396.601 where: short stacking energy: -196.803 Base-Backbone interact. energy: -0.848 local terms energy: -243.679448 where: bonds (distance) C4'-P energy: -51.998 bonds (distance) P-C4' energy: -49.386 flat angles C4'-P-C4' energy: -55.146 flat angles P-C4'-P energy: -32.880 tors. eta vs tors. theta energy: -54.268 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: 8, replica: 5 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -473.573000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.573000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.573000 (E_RNA) where: Base-Base interactions energy: -281.742 where: short stacking energy: -129.815 Base-Backbone interact. energy: -0.907 local terms energy: -190.923777 where: bonds (distance) C4'-P energy: -45.208 bonds (distance) P-C4' energy: -52.208 flat angles C4'-P-C4' energy: -38.732 flat angles P-C4'-P energy: -36.487 tors. eta vs tors. theta energy: -18.289 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: 2 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -358.941961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.941961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.941961 (E_RNA) where: Base-Base interactions energy: -169.760 where: short stacking energy: -102.574 Base-Backbone interact. energy: 1.497 local terms energy: -190.679632 where: bonds (distance) C4'-P energy: -47.143 bonds (distance) P-C4' energy: -45.751 flat angles C4'-P-C4' energy: -49.506 flat angles P-C4'-P energy: -34.026 tors. eta vs tors. theta energy: -14.254 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: 7 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -250.864055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.864055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.864055 (E_RNA) where: Base-Base interactions energy: -90.419 where: short stacking energy: -58.119 Base-Backbone interact. energy: -0.890 local terms energy: -159.554419 where: bonds (distance) C4'-P energy: -45.382 bonds (distance) P-C4' energy: -56.916 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -29.658 tors. eta vs tors. theta energy: 6.087 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: 1, replica: 9 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1015.363880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.363880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.363880 (E_RNA) where: Base-Base interactions energy: -702.567 where: short stacking energy: -292.559 Base-Backbone interact. energy: -2.674 local terms energy: -310.123081 where: bonds (distance) C4'-P energy: -54.127 bonds (distance) P-C4' energy: -63.448 flat angles C4'-P-C4' energy: -68.001 flat angles P-C4'-P energy: -41.547 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: 2, replica: 6 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -970.041775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.041775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.041775 (E_RNA) where: Base-Base interactions energy: -645.335 where: short stacking energy: -292.067 Base-Backbone interact. energy: -1.313 local terms energy: -323.393309 where: bonds (distance) C4'-P energy: -62.889 bonds (distance) P-C4' energy: -57.780 flat angles C4'-P-C4' energy: -68.235 flat angles P-C4'-P energy: -47.610 tors. eta vs tors. theta energy: -86.880 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: 3, replica: 1 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -912.191372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.191372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.191372 (E_RNA) where: Base-Base interactions energy: -610.336 where: short stacking energy: -280.448 Base-Backbone interact. energy: 0.049 local terms energy: -301.904684 where: bonds (distance) C4'-P energy: -62.264 bonds (distance) P-C4' energy: -49.445 flat angles C4'-P-C4' energy: -63.172 flat angles P-C4'-P energy: -53.639 tors. eta vs tors. theta energy: -73.384 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: 8 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -873.456161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.456161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.456161 (E_RNA) where: Base-Base interactions energy: -591.867 where: short stacking energy: -247.768 Base-Backbone interact. energy: -0.361 local terms energy: -281.228208 where: bonds (distance) C4'-P energy: -63.911 bonds (distance) P-C4' energy: -56.731 flat angles C4'-P-C4' energy: -61.557 flat angles P-C4'-P energy: -35.992 tors. eta vs tors. theta energy: -63.037 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: 5, replica: 10 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -719.864789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.864789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.864789 (E_RNA) where: Base-Base interactions energy: -463.566 where: short stacking energy: -198.978 Base-Backbone interact. energy: -0.009 local terms energy: -256.289755 where: bonds (distance) C4'-P energy: -46.882 bonds (distance) P-C4' energy: -59.542 flat angles C4'-P-C4' energy: -66.670 flat angles P-C4'-P energy: -34.489 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -680.153804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.153804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.153804 (E_RNA) where: Base-Base interactions energy: -431.525 where: short stacking energy: -205.579 Base-Backbone interact. energy: 3.179 local terms energy: -251.808172 where: bonds (distance) C4'-P energy: -48.307 bonds (distance) P-C4' energy: -64.458 flat angles C4'-P-C4' energy: -62.330 flat angles P-C4'-P energy: -34.109 tors. eta vs tors. theta energy: -42.604 Dist. restrs. and SS energy: 0.000 (S_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: 306 Temperature: 1.200000 Total energy: -629.082137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.082137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.082137 (E_RNA) where: Base-Base interactions energy: -392.350 where: short stacking energy: -196.429 Base-Backbone interact. energy: -0.141 local terms energy: -236.590737 where: bonds (distance) C4'-P energy: -50.633 bonds (distance) P-C4' energy: -43.963 flat angles C4'-P-C4' energy: -57.032 flat angles P-C4'-P energy: -39.874 tors. eta vs tors. theta energy: -45.088 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: 5 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -486.744147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.744147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.744147 (E_RNA) where: Base-Base interactions energy: -274.910 where: short stacking energy: -142.149 Base-Backbone interact. energy: -0.825 local terms energy: -211.009134 where: bonds (distance) C4'-P energy: -49.467 bonds (distance) P-C4' energy: -52.542 flat angles C4'-P-C4' energy: -52.481 flat angles P-C4'-P energy: -29.720 tors. eta vs tors. theta energy: -26.799 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: 9, replica: 2 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -317.487917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.487917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.487917 (E_RNA) where: Base-Base interactions energy: -149.751 where: short stacking energy: -94.307 Base-Backbone interact. energy: 4.788 local terms energy: -172.524941 where: bonds (distance) C4'-P energy: -44.595 bonds (distance) P-C4' energy: -58.723 flat angles C4'-P-C4' energy: -48.106 flat angles P-C4'-P energy: -30.062 tors. eta vs tors. theta energy: 8.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -256.360635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.360635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.360635 (E_RNA) where: Base-Base interactions energy: -86.791 where: short stacking energy: -85.859 Base-Backbone interact. energy: 0.873 local terms energy: -170.442412 where: bonds (distance) C4'-P energy: -54.443 bonds (distance) P-C4' energy: -47.951 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -27.509 tors. eta vs tors. theta energy: -6.538 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: 1, replica: 9 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1036.362461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.362461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.362461 (E_RNA) where: Base-Base interactions energy: -699.690 where: short stacking energy: -295.775 Base-Backbone interact. energy: -4.021 local terms energy: -332.651485 where: bonds (distance) C4'-P energy: -58.917 bonds (distance) P-C4' energy: -65.848 flat angles C4'-P-C4' energy: -72.908 flat angles P-C4'-P energy: -52.330 tors. eta vs tors. theta energy: -82.649 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: 2, replica: 6 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -960.429233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.429233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.429233 (E_RNA) where: Base-Base interactions energy: -632.125 where: short stacking energy: -286.537 Base-Backbone interact. energy: -1.836 local terms energy: -326.467291 where: bonds (distance) C4'-P energy: -57.828 bonds (distance) P-C4' energy: -66.227 flat angles C4'-P-C4' energy: -65.280 flat angles P-C4'-P energy: -51.187 tors. eta vs tors. theta energy: -85.946 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: 3, replica: 1 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -900.415264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.415264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.415264 (E_RNA) where: Base-Base interactions energy: -620.286 where: short stacking energy: -274.556 Base-Backbone interact. energy: -1.163 local terms energy: -278.965844 where: bonds (distance) C4'-P energy: -49.389 bonds (distance) P-C4' energy: -59.596 flat angles C4'-P-C4' energy: -61.078 flat angles P-C4'-P energy: -35.177 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: 4, replica: 8 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -872.881912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.881912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.881912 (E_RNA) where: Base-Base interactions energy: -577.920 where: short stacking energy: -252.873 Base-Backbone interact. energy: -1.031 local terms energy: -293.930420 where: bonds (distance) C4'-P energy: -52.381 bonds (distance) P-C4' energy: -61.007 flat angles C4'-P-C4' energy: -65.561 flat angles P-C4'-P energy: -40.250 tors. eta vs tors. theta energy: -74.732 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: 10 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -708.545942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.545942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.545942 (E_RNA) where: Base-Base interactions energy: -458.346 where: short stacking energy: -213.524 Base-Backbone interact. energy: -0.489 local terms energy: -249.710556 where: bonds (distance) C4'-P energy: -54.277 bonds (distance) P-C4' energy: -55.357 flat angles C4'-P-C4' energy: -65.578 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -46.836 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: 6, replica: 3 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -694.887427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.887427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.887427 (E_RNA) where: Base-Base interactions energy: -450.463 where: short stacking energy: -203.780 Base-Backbone interact. energy: -1.921 local terms energy: -242.503111 where: bonds (distance) C4'-P energy: -46.420 bonds (distance) P-C4' energy: -61.576 flat angles C4'-P-C4' energy: -55.308 flat angles P-C4'-P energy: -38.191 tors. eta vs tors. theta energy: -41.008 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: 7, replica: 4 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -677.681676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.681676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.681676 (E_RNA) where: Base-Base interactions energy: -428.224 where: short stacking energy: -212.209 Base-Backbone interact. energy: -1.186 local terms energy: -248.271374 where: bonds (distance) C4'-P energy: -49.118 bonds (distance) P-C4' energy: -55.654 flat angles C4'-P-C4' energy: -56.505 flat angles P-C4'-P energy: -37.861 tors. eta vs tors. theta energy: -49.134 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: 8, replica: 5 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -477.612812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.612812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.612812 (E_RNA) where: Base-Base interactions energy: -258.305 where: short stacking energy: -149.977 Base-Backbone interact. energy: -0.649 local terms energy: -218.658436 where: bonds (distance) C4'-P energy: -50.859 bonds (distance) P-C4' energy: -51.005 flat angles C4'-P-C4' energy: -54.878 flat angles P-C4'-P energy: -32.054 tors. eta vs tors. theta energy: -29.862 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: 9, replica: 2 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -336.528252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.528252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.528252 (E_RNA) where: Base-Base interactions energy: -149.034 where: short stacking energy: -91.954 Base-Backbone interact. energy: 0.156 local terms energy: -187.650111 where: bonds (distance) C4'-P energy: -56.450 bonds (distance) P-C4' energy: -58.677 flat angles C4'-P-C4' energy: -38.044 flat angles P-C4'-P energy: -38.331 tors. eta vs tors. theta energy: 3.852 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: 10, replica: 7 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -254.447696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.447696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.447696 (E_RNA) where: Base-Base interactions energy: -89.968 where: short stacking energy: -60.365 Base-Backbone interact. energy: -0.839 local terms energy: -163.641255 where: bonds (distance) C4'-P energy: -52.825 bonds (distance) P-C4' energy: -57.477 flat angles C4'-P-C4' energy: -43.696 flat angles P-C4'-P energy: -33.305 tors. eta vs tors. theta energy: 23.663 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: 1, replica: 9 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -994.780123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.780123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.780123 (E_RNA) where: Base-Base interactions energy: -687.888 where: short stacking energy: -288.710 Base-Backbone interact. energy: 1.243 local terms energy: -308.135795 where: bonds (distance) C4'-P energy: -63.520 bonds (distance) P-C4' energy: -62.808 flat angles C4'-P-C4' energy: -66.042 flat angles P-C4'-P energy: -37.990 tors. eta vs tors. theta energy: -77.775 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: 2, replica: 6 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -976.558397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.558397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.558397 (E_RNA) where: Base-Base interactions energy: -651.883 where: short stacking energy: -287.732 Base-Backbone interact. energy: -2.749 local terms energy: -321.926616 where: bonds (distance) C4'-P energy: -63.811 bonds (distance) P-C4' energy: -57.355 flat angles C4'-P-C4' energy: -67.253 flat angles P-C4'-P energy: -39.138 tors. eta vs tors. theta energy: -94.370 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: 3, replica: 1 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -889.831488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.831488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.831488 (E_RNA) where: Base-Base interactions energy: -581.145 where: short stacking energy: -265.561 Base-Backbone interact. energy: 0.634 local terms energy: -309.320776 where: bonds (distance) C4'-P energy: -61.959 bonds (distance) P-C4' energy: -52.594 flat angles C4'-P-C4' energy: -68.302 flat angles P-C4'-P energy: -47.340 tors. eta vs tors. theta energy: -79.126 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: 4, replica: 8 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -888.879918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.879918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.879918 (E_RNA) where: Base-Base interactions energy: -595.359 where: short stacking energy: -265.723 Base-Backbone interact. energy: 0.049 local terms energy: -293.569251 where: bonds (distance) C4'-P energy: -54.197 bonds (distance) P-C4' energy: -61.496 flat angles C4'-P-C4' energy: -64.333 flat angles P-C4'-P energy: -42.705 tors. eta vs tors. theta energy: -70.839 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: 3 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -735.802469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.802469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.802469 (E_RNA) where: Base-Base interactions energy: -482.199 where: short stacking energy: -225.943 Base-Backbone interact. energy: -0.847 local terms energy: -252.755709 where: bonds (distance) C4'-P energy: -50.833 bonds (distance) P-C4' energy: -57.590 flat angles C4'-P-C4' energy: -61.216 flat angles P-C4'-P energy: -29.836 tors. eta vs tors. theta energy: -53.281 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: 6, replica: 10 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -686.670394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.670394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.670394 (E_RNA) where: Base-Base interactions energy: -450.299 where: short stacking energy: -204.109 Base-Backbone interact. energy: -1.990 local terms energy: -234.381568 where: bonds (distance) C4'-P energy: -43.489 bonds (distance) P-C4' energy: -54.354 flat angles C4'-P-C4' energy: -48.576 flat angles P-C4'-P energy: -41.479 tors. eta vs tors. theta energy: -46.483 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: 7, replica: 4 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -630.877887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.877887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.877887 (E_RNA) where: Base-Base interactions energy: -400.344 where: short stacking energy: -195.653 Base-Backbone interact. energy: -0.960 local terms energy: -229.573817 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -52.877 flat angles C4'-P-C4' energy: -56.815 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -45.098 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: 8, replica: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -448.549337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.549337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.549337 (E_RNA) where: Base-Base interactions energy: -248.254 where: short stacking energy: -131.423 Base-Backbone interact. energy: -0.851 local terms energy: -199.444666 where: bonds (distance) C4'-P energy: -48.066 bonds (distance) P-C4' energy: -59.209 flat angles C4'-P-C4' energy: -43.257 flat angles P-C4'-P energy: -28.331 tors. eta vs tors. theta energy: -20.581 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: 9, replica: 2 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -358.585367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.585367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.585367 (E_RNA) where: Base-Base interactions energy: -166.316 where: short stacking energy: -98.100 Base-Backbone interact. energy: 0.128 local terms energy: -192.396532 where: bonds (distance) C4'-P energy: -56.234 bonds (distance) P-C4' energy: -64.728 flat angles C4'-P-C4' energy: -42.292 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -3.737 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: 7 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -253.998893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.998893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.998893 (E_RNA) where: Base-Base interactions energy: -94.556 where: short stacking energy: -74.707 Base-Backbone interact. energy: -1.521 local terms energy: -157.921384 where: bonds (distance) C4'-P energy: -42.059 bonds (distance) P-C4' energy: -59.602 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -3.056 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: 9 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -989.814507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.814507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.814507 (E_RNA) where: Base-Base interactions energy: -666.065 where: short stacking energy: -280.768 Base-Backbone interact. energy: -2.169 local terms energy: -321.580746 where: bonds (distance) C4'-P energy: -64.144 bonds (distance) P-C4' energy: -63.712 flat angles C4'-P-C4' energy: -74.749 flat angles P-C4'-P energy: -43.748 tors. eta vs tors. theta energy: -75.227 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: 6 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -957.697750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.697750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.697750 (E_RNA) where: Base-Base interactions energy: -635.791 where: short stacking energy: -267.008 Base-Backbone interact. energy: -0.871 local terms energy: -321.035413 where: bonds (distance) C4'-P energy: -57.271 bonds (distance) P-C4' energy: -67.436 flat angles C4'-P-C4' energy: -64.596 flat angles P-C4'-P energy: -44.192 tors. eta vs tors. theta energy: -87.540 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: 1 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -922.089684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.089684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.089684 (E_RNA) where: Base-Base interactions energy: -617.763 where: short stacking energy: -287.242 Base-Backbone interact. energy: -1.515 local terms energy: -302.811671 where: bonds (distance) C4'-P energy: -61.113 bonds (distance) P-C4' energy: -44.843 flat angles C4'-P-C4' energy: -66.228 flat angles P-C4'-P energy: -44.894 tors. eta vs tors. theta energy: -85.734 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: 8 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -874.250116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.250116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.250116 (E_RNA) where: Base-Base interactions energy: -591.546 where: short stacking energy: -256.083 Base-Backbone interact. energy: 1.414 local terms energy: -284.117576 where: bonds (distance) C4'-P energy: -56.532 bonds (distance) P-C4' energy: -64.058 flat angles C4'-P-C4' energy: -51.696 flat angles P-C4'-P energy: -40.779 tors. eta vs tors. theta energy: -71.052 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: 5, replica: 3 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -747.159842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.159842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.159842 (E_RNA) where: Base-Base interactions energy: -477.407 where: short stacking energy: -222.927 Base-Backbone interact. energy: -2.475 local terms energy: -267.276949 where: bonds (distance) C4'-P energy: -46.529 bonds (distance) P-C4' energy: -62.088 flat angles C4'-P-C4' energy: -63.894 flat angles P-C4'-P energy: -38.036 tors. eta vs tors. theta energy: -56.729 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: 6, replica: 4 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -669.169100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.169100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.169100 (E_RNA) where: Base-Base interactions energy: -419.273 where: short stacking energy: -208.499 Base-Backbone interact. energy: 1.033 local terms energy: -250.928523 where: bonds (distance) C4'-P energy: -46.100 bonds (distance) P-C4' energy: -48.663 flat angles C4'-P-C4' energy: -63.494 flat angles P-C4'-P energy: -39.072 tors. eta vs tors. theta energy: -53.599 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: 7, replica: 10 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -617.503049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.503049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.503049 (E_RNA) where: Base-Base interactions energy: -384.152 where: short stacking energy: -178.051 Base-Backbone interact. energy: -1.490 local terms energy: -231.860419 where: bonds (distance) C4'-P energy: -49.163 bonds (distance) P-C4' energy: -50.921 flat angles C4'-P-C4' energy: -60.281 flat angles P-C4'-P energy: -33.520 tors. eta vs tors. theta energy: -37.975 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: 8, replica: 5 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -482.828600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.828600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.828600 (E_RNA) where: Base-Base interactions energy: -276.160 where: short stacking energy: -141.087 Base-Backbone interact. energy: -1.953 local terms energy: -204.715797 where: bonds (distance) C4'-P energy: -56.831 bonds (distance) P-C4' energy: -43.386 flat angles C4'-P-C4' energy: -41.067 flat angles P-C4'-P energy: -41.407 tors. eta vs tors. theta energy: -22.025 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: 9, replica: 2 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -353.033667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.033667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.033667 (E_RNA) where: Base-Base interactions energy: -173.148 where: short stacking energy: -108.779 Base-Backbone interact. energy: 0.972 local terms energy: -180.857700 where: bonds (distance) C4'-P energy: -42.797 bonds (distance) P-C4' energy: -55.587 flat angles C4'-P-C4' energy: -39.646 flat angles P-C4'-P energy: -28.794 tors. eta vs tors. theta energy: -14.033 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: 10, replica: 7 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -251.055794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.055794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.055794 (E_RNA) where: Base-Base interactions energy: -100.772 where: short stacking energy: -83.932 Base-Backbone interact. energy: -0.268 local terms energy: -150.015755 where: bonds (distance) C4'-P energy: -47.478 bonds (distance) P-C4' energy: -59.880 flat angles C4'-P-C4' energy: -40.315 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: 16.043 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: 1, replica: 6 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -987.223547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.223547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.223547 (E_RNA) where: Base-Base interactions energy: -646.413 where: short stacking energy: -300.859 Base-Backbone interact. energy: -0.769 local terms energy: -340.042235 where: bonds (distance) C4'-P energy: -68.535 bonds (distance) P-C4' energy: -68.861 flat angles C4'-P-C4' energy: -61.534 flat angles P-C4'-P energy: -49.429 tors. eta vs tors. theta energy: -91.684 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: 2, replica: 9 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -984.185966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.185966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.185966 (E_RNA) where: Base-Base interactions energy: -654.340 where: short stacking energy: -273.008 Base-Backbone interact. energy: -2.475 local terms energy: -327.370508 where: bonds (distance) C4'-P energy: -69.087 bonds (distance) P-C4' energy: -56.176 flat angles C4'-P-C4' energy: -69.653 flat angles P-C4'-P energy: -45.819 tors. eta vs tors. theta energy: -86.635 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: 8 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -895.928172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.928172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.928172 (E_RNA) where: Base-Base interactions energy: -591.293 where: short stacking energy: -234.261 Base-Backbone interact. energy: 0.357 local terms energy: -304.992730 where: bonds (distance) C4'-P energy: -62.577 bonds (distance) P-C4' energy: -60.041 flat angles C4'-P-C4' energy: -62.859 flat angles P-C4'-P energy: -53.392 tors. eta vs tors. theta energy: -66.123 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: 1 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -881.810916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.810916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.810916 (E_RNA) where: Base-Base interactions energy: -596.906 where: short stacking energy: -274.048 Base-Backbone interact. energy: -1.885 local terms energy: -283.019868 where: bonds (distance) C4'-P energy: -45.870 bonds (distance) P-C4' energy: -60.310 flat angles C4'-P-C4' energy: -63.396 flat angles P-C4'-P energy: -30.800 tors. eta vs tors. theta energy: -82.643 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: 5, replica: 3 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -744.791560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.791560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.791560 (E_RNA) where: Base-Base interactions energy: -476.374 where: short stacking energy: -228.168 Base-Backbone interact. energy: -1.375 local terms energy: -267.042158 where: bonds (distance) C4'-P energy: -50.366 bonds (distance) P-C4' energy: -60.003 flat angles C4'-P-C4' energy: -61.239 flat angles P-C4'-P energy: -34.344 tors. eta vs tors. theta energy: -61.089 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: 6, replica: 4 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -659.804441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.804441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.804441 (E_RNA) where: Base-Base interactions energy: -425.305 where: short stacking energy: -194.749 Base-Backbone interact. energy: -2.836 local terms energy: -231.663500 where: bonds (distance) C4'-P energy: -57.367 bonds (distance) P-C4' energy: -49.411 flat angles C4'-P-C4' energy: -52.682 flat angles P-C4'-P energy: -28.702 tors. eta vs tors. theta energy: -43.501 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: 7, replica: 10 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -625.632744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.632744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.632744 (E_RNA) where: Base-Base interactions energy: -391.151 where: short stacking energy: -169.553 Base-Backbone interact. energy: -1.509 local terms energy: -232.971985 where: bonds (distance) C4'-P energy: -59.007 bonds (distance) P-C4' energy: -54.602 flat angles C4'-P-C4' energy: -52.763 flat angles P-C4'-P energy: -36.583 tors. eta vs tors. theta energy: -30.017 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: 8, replica: 5 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -517.337098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.337098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.337098 (E_RNA) where: Base-Base interactions energy: -300.837 where: short stacking energy: -159.260 Base-Backbone interact. energy: 0.352 local terms energy: -216.852083 where: bonds (distance) C4'-P energy: -43.345 bonds (distance) P-C4' energy: -51.534 flat angles C4'-P-C4' energy: -53.344 flat angles P-C4'-P energy: -36.564 tors. eta vs tors. theta energy: -32.065 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: 9, replica: 2 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -307.731623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.731623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.731623 (E_RNA) where: Base-Base interactions energy: -144.012 where: short stacking energy: -106.310 Base-Backbone interact. energy: 2.529 local terms energy: -166.248618 where: bonds (distance) C4'-P energy: -52.785 bonds (distance) P-C4' energy: -47.292 flat angles C4'-P-C4' energy: -50.855 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: 5.740 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: 10, replica: 7 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -283.143250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.143250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.143250 (E_RNA) where: Base-Base interactions energy: -113.873 where: short stacking energy: -69.104 Base-Backbone interact. energy: -1.771 local terms energy: -167.499160 where: bonds (distance) C4'-P energy: -44.459 bonds (distance) P-C4' energy: -54.502 flat angles C4'-P-C4' energy: -54.150 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: 6.925 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: 6 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -990.080256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.080256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.080256 (E_RNA) where: Base-Base interactions energy: -654.022 where: short stacking energy: -305.065 Base-Backbone interact. energy: -0.512 local terms energy: -335.545643 where: bonds (distance) C4'-P energy: -64.820 bonds (distance) P-C4' energy: -72.003 flat angles C4'-P-C4' energy: -66.152 flat angles P-C4'-P energy: -43.409 tors. eta vs tors. theta energy: -89.162 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: 2, replica: 9 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -991.525589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.525589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.525589 (E_RNA) where: Base-Base interactions energy: -682.662 where: short stacking energy: -285.307 Base-Backbone interact. energy: -1.437 local terms energy: -307.426930 where: bonds (distance) C4'-P energy: -64.932 bonds (distance) P-C4' energy: -61.137 flat angles C4'-P-C4' energy: -64.321 flat angles P-C4'-P energy: -39.434 tors. eta vs tors. theta energy: -77.601 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: 3, replica: 8 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -924.664576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.664576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.664576 (E_RNA) where: Base-Base interactions energy: -606.356 where: short stacking energy: -298.752 Base-Backbone interact. energy: -1.304 local terms energy: -317.005207 where: bonds (distance) C4'-P energy: -56.274 bonds (distance) P-C4' energy: -67.968 flat angles C4'-P-C4' energy: -65.167 flat angles P-C4'-P energy: -45.646 tors. eta vs tors. theta energy: -81.951 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: 4, replica: 1 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -895.015134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.015134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.015134 (E_RNA) where: Base-Base interactions energy: -590.390 where: short stacking energy: -285.916 Base-Backbone interact. energy: -0.812 local terms energy: -303.813708 where: bonds (distance) C4'-P energy: -56.278 bonds (distance) P-C4' energy: -60.708 flat angles C4'-P-C4' energy: -66.653 flat angles P-C4'-P energy: -45.903 tors. eta vs tors. theta energy: -74.271 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: 3 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -704.606844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.606844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.606844 (E_RNA) where: Base-Base interactions energy: -462.544 where: short stacking energy: -216.285 Base-Backbone interact. energy: 0.804 local terms energy: -242.867636 where: bonds (distance) C4'-P energy: -59.673 bonds (distance) P-C4' energy: -49.805 flat angles C4'-P-C4' energy: -55.571 flat angles P-C4'-P energy: -39.329 tors. eta vs tors. theta energy: -38.490 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: 6, replica: 4 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -653.155650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.155650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.155650 (E_RNA) where: Base-Base interactions energy: -392.650 where: short stacking energy: -197.558 Base-Backbone interact. energy: -1.137 local terms energy: -259.368859 where: bonds (distance) C4'-P energy: -58.618 bonds (distance) P-C4' energy: -61.881 flat angles C4'-P-C4' energy: -59.970 flat angles P-C4'-P energy: -27.683 tors. eta vs tors. theta energy: -51.217 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: 7, replica: 10 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -625.344665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.344665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.344665 (E_RNA) where: Base-Base interactions energy: -389.401 where: short stacking energy: -179.570 Base-Backbone interact. energy: -0.762 local terms energy: -235.181360 where: bonds (distance) C4'-P energy: -67.354 bonds (distance) P-C4' energy: -59.343 flat angles C4'-P-C4' energy: -46.962 flat angles P-C4'-P energy: -34.338 tors. eta vs tors. theta energy: -27.185 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: 8, replica: 5 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -536.152174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.152174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.152174 (E_RNA) where: Base-Base interactions energy: -321.398 where: short stacking energy: -166.633 Base-Backbone interact. energy: -0.419 local terms energy: -214.335673 where: bonds (distance) C4'-P energy: -54.634 bonds (distance) P-C4' energy: -41.405 flat angles C4'-P-C4' energy: -60.063 flat angles P-C4'-P energy: -29.845 tors. eta vs tors. theta energy: -28.389 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: 9, replica: 2 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -373.519301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.519301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.519301 (E_RNA) where: Base-Base interactions energy: -195.866 where: short stacking energy: -117.289 Base-Backbone interact. energy: -0.785 local terms energy: -176.868900 where: bonds (distance) C4'-P energy: -51.778 bonds (distance) P-C4' energy: -60.787 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -33.701 tors. eta vs tors. theta energy: 1.875 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: 10, replica: 7 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -243.090566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.090566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.090566 (E_RNA) where: Base-Base interactions energy: -85.428 where: short stacking energy: -70.256 Base-Backbone interact. energy: -1.254 local terms energy: -156.408917 where: bonds (distance) C4'-P energy: -43.415 bonds (distance) P-C4' energy: -48.430 flat angles C4'-P-C4' energy: -39.743 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: 1.895 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: 1, replica: 9 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -1003.867785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.867785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.867785 (E_RNA) where: Base-Base interactions energy: -696.914 where: short stacking energy: -291.270 Base-Backbone interact. energy: -1.975 local terms energy: -304.979155 where: bonds (distance) C4'-P energy: -57.830 bonds (distance) P-C4' energy: -53.688 flat angles C4'-P-C4' energy: -68.936 flat angles P-C4'-P energy: -48.850 tors. eta vs tors. theta energy: -75.675 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: 312 Temperature: 0.950000 Total energy: -967.971159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.971159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.971159 (E_RNA) where: Base-Base interactions energy: -639.652 where: short stacking energy: -288.925 Base-Backbone interact. energy: -1.477 local terms energy: -326.842132 where: bonds (distance) C4'-P energy: -59.434 bonds (distance) P-C4' energy: -63.138 flat angles C4'-P-C4' energy: -66.236 flat angles P-C4'-P energy: -46.215 tors. eta vs tors. theta energy: -91.819 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: 8 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -881.773329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.773329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.773329 (E_RNA) where: Base-Base interactions energy: -603.249 where: short stacking energy: -261.501 Base-Backbone interact. energy: -1.154 local terms energy: -277.369459 where: bonds (distance) C4'-P energy: -62.482 bonds (distance) P-C4' energy: -59.944 flat angles C4'-P-C4' energy: -60.492 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -69.326 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: 4, replica: 1 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -898.552370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.552370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.552370 (E_RNA) where: Base-Base interactions energy: -610.705 where: short stacking energy: -281.649 Base-Backbone interact. energy: 1.218 local terms energy: -289.065458 where: bonds (distance) C4'-P energy: -49.328 bonds (distance) P-C4' energy: -51.904 flat angles C4'-P-C4' energy: -74.576 flat angles P-C4'-P energy: -38.145 tors. eta vs tors. theta energy: -75.112 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: 5, replica: 3 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -722.329321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.329321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.329321 (E_RNA) where: Base-Base interactions energy: -476.723 where: short stacking energy: -193.471 Base-Backbone interact. energy: 2.230 local terms energy: -247.836369 where: bonds (distance) C4'-P energy: -50.159 bonds (distance) P-C4' energy: -58.722 flat angles C4'-P-C4' energy: -56.355 flat angles P-C4'-P energy: -39.287 tors. eta vs tors. theta energy: -43.314 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: 4 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -684.787283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.787283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.787283 (E_RNA) where: Base-Base interactions energy: -422.289 where: short stacking energy: -202.336 Base-Backbone interact. energy: -0.500 local terms energy: -261.998108 where: bonds (distance) C4'-P energy: -45.010 bonds (distance) P-C4' energy: -62.407 flat angles C4'-P-C4' energy: -66.587 flat angles P-C4'-P energy: -36.517 tors. eta vs tors. theta energy: -51.478 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: 7, replica: 10 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -626.689613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.689613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.689613 (E_RNA) where: Base-Base interactions energy: -422.298 where: short stacking energy: -173.551 Base-Backbone interact. energy: -1.656 local terms energy: -202.735753 where: bonds (distance) C4'-P energy: -51.958 bonds (distance) P-C4' energy: -54.858 flat angles C4'-P-C4' energy: -51.851 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -23.862 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: 5 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -533.374196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.374196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.374196 (E_RNA) where: Base-Base interactions energy: -331.540 where: short stacking energy: -152.037 Base-Backbone interact. energy: -1.154 local terms energy: -200.680173 where: bonds (distance) C4'-P energy: -53.653 bonds (distance) P-C4' energy: -51.423 flat angles C4'-P-C4' energy: -40.870 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -27.808 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: 9, replica: 2 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -361.781259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.781259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.781259 (E_RNA) where: Base-Base interactions energy: -180.984 where: short stacking energy: -109.294 Base-Backbone interact. energy: -1.995 local terms energy: -178.801461 where: bonds (distance) C4'-P energy: -37.595 bonds (distance) P-C4' energy: -56.101 flat angles C4'-P-C4' energy: -50.859 flat angles P-C4'-P energy: -33.942 tors. eta vs tors. theta energy: -0.305 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: 10, replica: 7 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -270.201191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.201191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.201191 (E_RNA) where: Base-Base interactions energy: -83.316 where: short stacking energy: -76.517 Base-Backbone interact. energy: 2.041 local terms energy: -188.926569 where: bonds (distance) C4'-P energy: -41.630 bonds (distance) P-C4' energy: -60.004 flat angles C4'-P-C4' energy: -59.851 flat angles P-C4'-P energy: -32.469 tors. eta vs tors. theta energy: 5.027 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: 9 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -994.877986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.877986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.877986 (E_RNA) where: Base-Base interactions energy: -688.717 where: short stacking energy: -285.206 Base-Backbone interact. energy: -3.453 local terms energy: -302.708062 where: bonds (distance) C4'-P energy: -53.021 bonds (distance) P-C4' energy: -59.564 flat angles C4'-P-C4' energy: -63.789 flat angles P-C4'-P energy: -48.908 tors. eta vs tors. theta energy: -77.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -979.631289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.631289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.631289 (E_RNA) where: Base-Base interactions energy: -664.034 where: short stacking energy: -291.548 Base-Backbone interact. energy: -0.079 local terms energy: -315.518095 where: bonds (distance) C4'-P energy: -51.979 bonds (distance) P-C4' energy: -56.545 flat angles C4'-P-C4' energy: -69.519 flat angles P-C4'-P energy: -45.447 tors. eta vs tors. theta energy: -92.027 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: 3, replica: 8 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -901.865843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.865843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.865843 (E_RNA) where: Base-Base interactions energy: -589.968 where: short stacking energy: -274.594 Base-Backbone interact. energy: -0.352 local terms energy: -311.545682 where: bonds (distance) C4'-P energy: -61.246 bonds (distance) P-C4' energy: -54.073 flat angles C4'-P-C4' energy: -65.336 flat angles P-C4'-P energy: -47.246 tors. eta vs tors. theta energy: -83.645 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: 4, replica: 1 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -851.435777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.435777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.435777 (E_RNA) where: Base-Base interactions energy: -574.827 where: short stacking energy: -243.893 Base-Backbone interact. energy: 1.476 local terms energy: -278.084540 where: bonds (distance) C4'-P energy: -52.341 bonds (distance) P-C4' energy: -61.072 flat angles C4'-P-C4' energy: -58.871 flat angles P-C4'-P energy: -38.462 tors. eta vs tors. theta energy: -67.338 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: 5, replica: 3 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -781.933698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.933698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.933698 (E_RNA) where: Base-Base interactions energy: -506.342 where: short stacking energy: -256.441 Base-Backbone interact. energy: 2.794 local terms energy: -278.385829 where: bonds (distance) C4'-P energy: -49.266 bonds (distance) P-C4' energy: -63.278 flat angles C4'-P-C4' energy: -64.393 flat angles P-C4'-P energy: -43.170 tors. eta vs tors. theta energy: -58.278 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: 6, replica: 4 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -647.245355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.245355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.245355 (E_RNA) where: Base-Base interactions energy: -396.744 where: short stacking energy: -190.649 Base-Backbone interact. energy: -1.284 local terms energy: -249.217203 where: bonds (distance) C4'-P energy: -55.068 bonds (distance) P-C4' energy: -54.604 flat angles C4'-P-C4' energy: -62.287 flat angles P-C4'-P energy: -27.789 tors. eta vs tors. theta energy: -49.469 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: 7, replica: 10 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -586.311133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.311133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.311133 (E_RNA) where: Base-Base interactions energy: -379.032 where: short stacking energy: -166.283 Base-Backbone interact. energy: -0.976 local terms energy: -206.303100 where: bonds (distance) C4'-P energy: -47.841 bonds (distance) P-C4' energy: -56.359 flat angles C4'-P-C4' energy: -46.301 flat angles P-C4'-P energy: -32.419 tors. eta vs tors. theta energy: -23.383 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: 8, replica: 5 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -570.936047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.936047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.936047 (E_RNA) where: Base-Base interactions energy: -347.820 where: short stacking energy: -165.989 Base-Backbone interact. energy: -0.851 local terms energy: -222.265071 where: bonds (distance) C4'-P energy: -45.595 bonds (distance) P-C4' energy: -53.003 flat angles C4'-P-C4' energy: -59.300 flat angles P-C4'-P energy: -31.691 tors. eta vs tors. theta energy: -32.675 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: 9, replica: 2 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -350.461306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.461306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.461306 (E_RNA) where: Base-Base interactions energy: -161.779 where: short stacking energy: -103.768 Base-Backbone interact. energy: 1.739 local terms energy: -190.420906 where: bonds (distance) C4'-P energy: -53.132 bonds (distance) P-C4' energy: -61.279 flat angles C4'-P-C4' energy: -48.745 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -2.898 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: 7 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -269.864344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.864344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.864344 (E_RNA) where: Base-Base interactions energy: -113.267 where: short stacking energy: -102.242 Base-Backbone interact. energy: -1.266 local terms energy: -155.331083 where: bonds (distance) C4'-P energy: -47.769 bonds (distance) P-C4' energy: -51.131 flat angles C4'-P-C4' energy: -35.006 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: 3.076 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: 1, replica: 9 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -1000.047649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.047649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.047649 (E_RNA) where: Base-Base interactions energy: -687.610 where: short stacking energy: -283.842 Base-Backbone interact. energy: -1.245 local terms energy: -311.192927 where: bonds (distance) C4'-P energy: -60.437 bonds (distance) P-C4' energy: -56.686 flat angles C4'-P-C4' energy: -67.467 flat angles P-C4'-P energy: -47.437 tors. eta vs tors. theta energy: -79.165 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: 2, replica: 6 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -967.622917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.622917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.622917 (E_RNA) where: Base-Base interactions energy: -635.360 where: short stacking energy: -288.882 Base-Backbone interact. energy: 0.100 local terms energy: -332.363582 where: bonds (distance) C4'-P energy: -64.453 bonds (distance) P-C4' energy: -68.725 flat angles C4'-P-C4' energy: -68.390 flat angles P-C4'-P energy: -43.650 tors. eta vs tors. theta energy: -87.145 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: 3, replica: 8 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -900.336818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.336818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.336818 (E_RNA) where: Base-Base interactions energy: -594.862 where: short stacking energy: -255.527 Base-Backbone interact. energy: -0.724 local terms energy: -304.750656 where: bonds (distance) C4'-P energy: -63.213 bonds (distance) P-C4' energy: -59.425 flat angles C4'-P-C4' energy: -67.402 flat angles P-C4'-P energy: -41.642 tors. eta vs tors. theta energy: -73.068 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: 4, replica: 1 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -857.748673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.748673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.748673 (E_RNA) where: Base-Base interactions energy: -554.636 where: short stacking energy: -259.106 Base-Backbone interact. energy: -2.162 local terms energy: -300.949905 where: bonds (distance) C4'-P energy: -54.130 bonds (distance) P-C4' energy: -66.194 flat angles C4'-P-C4' energy: -65.339 flat angles P-C4'-P energy: -40.457 tors. eta vs tors. theta energy: -74.830 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: 5, replica: 3 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -751.084827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.084827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.084827 (E_RNA) where: Base-Base interactions energy: -476.207 where: short stacking energy: -249.297 Base-Backbone interact. energy: 0.404 local terms energy: -275.281963 where: bonds (distance) C4'-P energy: -53.152 bonds (distance) P-C4' energy: -52.384 flat angles C4'-P-C4' energy: -66.629 flat angles P-C4'-P energy: -33.141 tors. eta vs tors. theta energy: -69.976 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: 6, replica: 4 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -646.040457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.040457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.040457 (E_RNA) where: Base-Base interactions energy: -415.767 where: short stacking energy: -204.362 Base-Backbone interact. energy: 1.395 local terms energy: -231.667757 where: bonds (distance) C4'-P energy: -44.736 bonds (distance) P-C4' energy: -47.014 flat angles C4'-P-C4' energy: -47.692 flat angles P-C4'-P energy: -37.468 tors. eta vs tors. theta energy: -54.758 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: 7, replica: 10 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -611.091667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.091667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.091667 (E_RNA) where: Base-Base interactions energy: -387.090 where: short stacking energy: -185.370 Base-Backbone interact. energy: -0.564 local terms energy: -223.438328 where: bonds (distance) C4'-P energy: -52.384 bonds (distance) P-C4' energy: -59.069 flat angles C4'-P-C4' energy: -52.372 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -35.421 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: 8, replica: 5 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -559.354819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.354819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.354819 (E_RNA) where: Base-Base interactions energy: -344.937 where: short stacking energy: -164.312 Base-Backbone interact. energy: 0.733 local terms energy: -215.150682 where: bonds (distance) C4'-P energy: -46.259 bonds (distance) P-C4' energy: -51.217 flat angles C4'-P-C4' energy: -42.818 flat angles P-C4'-P energy: -35.847 tors. eta vs tors. theta energy: -39.010 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: 9, replica: 2 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -363.036072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.036072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.036072 (E_RNA) where: Base-Base interactions energy: -185.023 where: short stacking energy: -102.612 Base-Backbone interact. energy: -1.063 local terms energy: -176.949957 where: bonds (distance) C4'-P energy: -48.044 bonds (distance) P-C4' energy: -54.889 flat angles C4'-P-C4' energy: -59.034 flat angles P-C4'-P energy: -7.529 tors. eta vs tors. theta energy: -7.454 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: 10, replica: 7 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -250.270726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.270726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.270726 (E_RNA) where: Base-Base interactions energy: -86.854 where: short stacking energy: -80.351 Base-Backbone interact. energy: -0.879 local terms energy: -162.537449 where: bonds (distance) C4'-P energy: -56.180 bonds (distance) P-C4' energy: -46.625 flat angles C4'-P-C4' energy: -38.859 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -2.441 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: 1, replica: 9 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1006.045858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.045858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.045858 (E_RNA) where: Base-Base interactions energy: -684.305 where: short stacking energy: -290.645 Base-Backbone interact. energy: -1.293 local terms energy: -320.447747 where: bonds (distance) C4'-P energy: -64.298 bonds (distance) P-C4' energy: -57.384 flat angles C4'-P-C4' energy: -70.911 flat angles P-C4'-P energy: -47.254 tors. eta vs tors. theta energy: -80.601 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: 2, replica: 6 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -976.764713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.764713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.764713 (E_RNA) where: Base-Base interactions energy: -646.514 where: short stacking energy: -303.011 Base-Backbone interact. energy: -0.579 local terms energy: -329.671612 where: bonds (distance) C4'-P energy: -58.763 bonds (distance) P-C4' energy: -65.905 flat angles C4'-P-C4' energy: -64.975 flat angles P-C4'-P energy: -50.403 tors. eta vs tors. theta energy: -89.625 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: 3, replica: 8 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -923.409217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.409217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.409217 (E_RNA) where: Base-Base interactions energy: -613.314 where: short stacking energy: -262.705 Base-Backbone interact. energy: -0.143 local terms energy: -309.952087 where: bonds (distance) C4'-P energy: -58.499 bonds (distance) P-C4' energy: -67.269 flat angles C4'-P-C4' energy: -66.079 flat angles P-C4'-P energy: -50.801 tors. eta vs tors. theta energy: -67.303 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: 4, replica: 1 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -836.925518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.925518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.925518 (E_RNA) where: Base-Base interactions energy: -541.813 where: short stacking energy: -254.025 Base-Backbone interact. energy: -1.094 local terms energy: -294.018950 where: bonds (distance) C4'-P energy: -60.364 bonds (distance) P-C4' energy: -56.510 flat angles C4'-P-C4' energy: -62.503 flat angles P-C4'-P energy: -42.995 tors. eta vs tors. theta energy: -71.648 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: 5, replica: 3 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -753.398071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.398071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.398071 (E_RNA) where: Base-Base interactions energy: -483.489 where: short stacking energy: -225.105 Base-Backbone interact. energy: -1.948 local terms energy: -267.961487 where: bonds (distance) C4'-P energy: -54.373 bonds (distance) P-C4' energy: -57.158 flat angles C4'-P-C4' energy: -58.947 flat angles P-C4'-P energy: -37.773 tors. eta vs tors. theta energy: -59.712 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: 6, replica: 10 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -640.383518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.383518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.383518 (E_RNA) where: Base-Base interactions energy: -405.806 where: short stacking energy: -195.262 Base-Backbone interact. energy: 4.357 local terms energy: -238.933720 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -64.398 flat angles C4'-P-C4' energy: -58.722 flat angles P-C4'-P energy: -42.933 tors. eta vs tors. theta energy: -43.279 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: 7, replica: 4 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -606.157799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.157799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.157799 (E_RNA) where: Base-Base interactions energy: -378.585 where: short stacking energy: -177.970 Base-Backbone interact. energy: -0.174 local terms energy: -227.398112 where: bonds (distance) C4'-P energy: -56.839 bonds (distance) P-C4' energy: -47.911 flat angles C4'-P-C4' energy: -45.053 flat angles P-C4'-P energy: -36.265 tors. eta vs tors. theta energy: -41.329 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: 5 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -539.321468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.321468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.321468 (E_RNA) where: Base-Base interactions energy: -319.341 where: short stacking energy: -151.755 Base-Backbone interact. energy: -0.453 local terms energy: -219.527691 where: bonds (distance) C4'-P energy: -58.868 bonds (distance) P-C4' energy: -63.469 flat angles C4'-P-C4' energy: -42.246 flat angles P-C4'-P energy: -31.553 tors. eta vs tors. theta energy: -23.391 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: 9, replica: 2 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -358.814192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.814192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.814192 (E_RNA) where: Base-Base interactions energy: -174.134 where: short stacking energy: -110.482 Base-Backbone interact. energy: -1.495 local terms energy: -183.185422 where: bonds (distance) C4'-P energy: -47.053 bonds (distance) P-C4' energy: -63.981 flat angles C4'-P-C4' energy: -40.567 flat angles P-C4'-P energy: -30.086 tors. eta vs tors. theta energy: -1.499 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: 10, replica: 7 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -251.064227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.064227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.064227 (E_RNA) where: Base-Base interactions energy: -103.276 where: short stacking energy: -78.840 Base-Backbone interact. energy: 2.284 local terms energy: -150.072088 where: bonds (distance) C4'-P energy: -46.873 bonds (distance) P-C4' energy: -48.615 flat angles C4'-P-C4' energy: -41.159 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: 5.563 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: 1, replica: 9 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -985.299378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.299378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.299378 (E_RNA) where: Base-Base interactions energy: -662.067 where: short stacking energy: -281.572 Base-Backbone interact. energy: -3.359 local terms energy: -319.873907 where: bonds (distance) C4'-P energy: -57.339 bonds (distance) P-C4' energy: -64.251 flat angles C4'-P-C4' energy: -68.810 flat angles P-C4'-P energy: -53.014 tors. eta vs tors. theta energy: -76.460 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: 2, replica: 6 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -991.812320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.812320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.812320 (E_RNA) where: Base-Base interactions energy: -648.929 where: short stacking energy: -304.394 Base-Backbone interact. energy: -0.134 local terms energy: -342.749312 where: bonds (distance) C4'-P energy: -64.475 bonds (distance) P-C4' energy: -61.830 flat angles C4'-P-C4' energy: -74.930 flat angles P-C4'-P energy: -48.427 tors. eta vs tors. theta energy: -93.088 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: 8 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -906.753433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.753433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.753433 (E_RNA) where: Base-Base interactions energy: -622.541 where: short stacking energy: -254.812 Base-Backbone interact. energy: -2.493 local terms energy: -281.719087 where: bonds (distance) C4'-P energy: -66.184 bonds (distance) P-C4' energy: -50.988 flat angles C4'-P-C4' energy: -59.373 flat angles P-C4'-P energy: -40.695 tors. eta vs tors. theta energy: -64.479 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: 1 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -828.746123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.746123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.746123 (E_RNA) where: Base-Base interactions energy: -540.220 where: short stacking energy: -250.949 Base-Backbone interact. energy: -1.557 local terms energy: -286.969704 where: bonds (distance) C4'-P energy: -65.565 bonds (distance) P-C4' energy: -66.878 flat angles C4'-P-C4' energy: -52.706 flat angles P-C4'-P energy: -42.854 tors. eta vs tors. theta energy: -58.966 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: 5, replica: 3 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -744.538598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.538598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.538598 (E_RNA) where: Base-Base interactions energy: -490.501 where: short stacking energy: -220.507 Base-Backbone interact. energy: -1.190 local terms energy: -252.846967 where: bonds (distance) C4'-P energy: -54.143 bonds (distance) P-C4' energy: -47.194 flat angles C4'-P-C4' energy: -61.256 flat angles P-C4'-P energy: -29.761 tors. eta vs tors. theta energy: -60.493 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: 6, replica: 10 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -625.394342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.394342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.394342 (E_RNA) where: Base-Base interactions energy: -405.780 where: short stacking energy: -178.006 Base-Backbone interact. energy: -1.398 local terms energy: -218.216332 where: bonds (distance) C4'-P energy: -43.434 bonds (distance) P-C4' energy: -54.532 flat angles C4'-P-C4' energy: -59.388 flat angles P-C4'-P energy: -34.244 tors. eta vs tors. theta energy: -26.618 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: 7, replica: 4 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -636.518490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.518490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.518490 (E_RNA) where: Base-Base interactions energy: -404.633 where: short stacking energy: -185.305 Base-Backbone interact. energy: -0.984 local terms energy: -230.901478 where: bonds (distance) C4'-P energy: -49.085 bonds (distance) P-C4' energy: -48.785 flat angles C4'-P-C4' energy: -53.902 flat angles P-C4'-P energy: -31.338 tors. eta vs tors. theta energy: -47.790 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: 8, replica: 5 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -540.007180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.007180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.007180 (E_RNA) where: Base-Base interactions energy: -315.083 where: short stacking energy: -148.579 Base-Backbone interact. energy: -0.276 local terms energy: -224.648796 where: bonds (distance) C4'-P energy: -55.492 bonds (distance) P-C4' energy: -49.995 flat angles C4'-P-C4' energy: -58.407 flat angles P-C4'-P energy: -35.827 tors. eta vs tors. theta energy: -24.927 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: 2 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -344.582642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.582642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.582642 (E_RNA) where: Base-Base interactions energy: -174.427 where: short stacking energy: -111.220 Base-Backbone interact. energy: 1.160 local terms energy: -171.316134 where: bonds (distance) C4'-P energy: -40.512 bonds (distance) P-C4' energy: -60.575 flat angles C4'-P-C4' energy: -40.184 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -4.132 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: 10, replica: 7 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -247.195578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.195578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.195578 (E_RNA) where: Base-Base interactions energy: -76.443 where: short stacking energy: -74.523 Base-Backbone interact. energy: 0.321 local terms energy: -171.073753 where: bonds (distance) C4'-P energy: -57.616 bonds (distance) P-C4' energy: -59.024 flat angles C4'-P-C4' energy: -39.923 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: 6.595 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: 1, replica: 9 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -994.898915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.898915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.898915 (E_RNA) where: Base-Base interactions energy: -676.584 where: short stacking energy: -288.307 Base-Backbone interact. energy: -3.502 local terms energy: -314.813313 where: bonds (distance) C4'-P energy: -60.620 bonds (distance) P-C4' energy: -60.847 flat angles C4'-P-C4' energy: -66.186 flat angles P-C4'-P energy: -55.199 tors. eta vs tors. theta energy: -71.962 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: 2, replica: 6 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -950.928786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.928786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.928786 (E_RNA) where: Base-Base interactions energy: -638.984 where: short stacking energy: -295.651 Base-Backbone interact. energy: -0.476 local terms energy: -311.468142 where: bonds (distance) C4'-P energy: -57.298 bonds (distance) P-C4' energy: -62.962 flat angles C4'-P-C4' energy: -68.012 flat angles P-C4'-P energy: -35.940 tors. eta vs tors. theta energy: -87.256 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: 3, replica: 8 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -923.447259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.447259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.447259 (E_RNA) where: Base-Base interactions energy: -611.786 where: short stacking energy: -250.011 Base-Backbone interact. energy: -3.613 local terms energy: -308.048467 where: bonds (distance) C4'-P energy: -56.425 bonds (distance) P-C4' energy: -66.327 flat angles C4'-P-C4' energy: -65.224 flat angles P-C4'-P energy: -44.214 tors. eta vs tors. theta energy: -75.859 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: 4, replica: 1 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -800.766525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.766525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.766525 (E_RNA) where: Base-Base interactions energy: -539.790 where: short stacking energy: -250.331 Base-Backbone interact. energy: 0.064 local terms energy: -261.040654 where: bonds (distance) C4'-P energy: -47.510 bonds (distance) P-C4' energy: -58.902 flat angles C4'-P-C4' energy: -57.323 flat angles P-C4'-P energy: -37.242 tors. eta vs tors. theta energy: -60.065 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: 5, replica: 3 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -741.739625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.739625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.739625 (E_RNA) where: Base-Base interactions energy: -480.080 where: short stacking energy: -225.366 Base-Backbone interact. energy: -0.792 local terms energy: -260.868118 where: bonds (distance) C4'-P energy: -42.951 bonds (distance) P-C4' energy: -65.227 flat angles C4'-P-C4' energy: -62.269 flat angles P-C4'-P energy: -29.909 tors. eta vs tors. theta energy: -60.511 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: 6, replica: 4 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -671.151658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.151658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.151658 (E_RNA) where: Base-Base interactions energy: -414.452 where: short stacking energy: -189.351 Base-Backbone interact. energy: -1.653 local terms energy: -255.047013 where: bonds (distance) C4'-P energy: -50.785 bonds (distance) P-C4' energy: -65.355 flat angles C4'-P-C4' energy: -54.773 flat angles P-C4'-P energy: -42.547 tors. eta vs tors. theta energy: -41.587 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: 7, replica: 10 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -577.282326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.282326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.282326 (E_RNA) where: Base-Base interactions energy: -354.518 where: short stacking energy: -155.794 Base-Backbone interact. energy: -1.285 local terms energy: -221.479841 where: bonds (distance) C4'-P energy: -55.098 bonds (distance) P-C4' energy: -50.846 flat angles C4'-P-C4' energy: -51.890 flat angles P-C4'-P energy: -33.118 tors. eta vs tors. theta energy: -30.528 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: 8, replica: 5 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -509.773981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.773981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.773981 (E_RNA) where: Base-Base interactions energy: -293.916 where: short stacking energy: -151.983 Base-Backbone interact. energy: -0.482 local terms energy: -215.375465 where: bonds (distance) C4'-P energy: -55.336 bonds (distance) P-C4' energy: -53.537 flat angles C4'-P-C4' energy: -43.973 flat angles P-C4'-P energy: -29.715 tors. eta vs tors. theta energy: -32.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -333.918634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.918634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.918634 (E_RNA) where: Base-Base interactions energy: -170.647 where: short stacking energy: -100.514 Base-Backbone interact. energy: -1.642 local terms energy: -161.629161 where: bonds (distance) C4'-P energy: -51.666 bonds (distance) P-C4' energy: -44.500 flat angles C4'-P-C4' energy: -37.925 flat angles P-C4'-P energy: -29.377 tors. eta vs tors. theta energy: 1.839 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: 10, replica: 7 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -255.286882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.286882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.286882 (E_RNA) where: Base-Base interactions energy: -88.757 where: short stacking energy: -79.067 Base-Backbone interact. energy: 1.821 local terms energy: -168.351637 where: bonds (distance) C4'-P energy: -57.948 bonds (distance) P-C4' energy: -51.946 flat angles C4'-P-C4' energy: -39.091 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: 6.879 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: 1, replica: 9 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1014.806333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.806333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.806333 (E_RNA) where: Base-Base interactions energy: -703.007 where: short stacking energy: -295.328 Base-Backbone interact. energy: -3.298 local terms energy: -308.501498 where: bonds (distance) C4'-P energy: -59.950 bonds (distance) P-C4' energy: -59.953 flat angles C4'-P-C4' energy: -65.473 flat angles P-C4'-P energy: -45.631 tors. eta vs tors. theta energy: -77.494 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: 2, replica: 6 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -963.676031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.676031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.676031 (E_RNA) where: Base-Base interactions energy: -629.957 where: short stacking energy: -278.723 Base-Backbone interact. energy: -1.392 local terms energy: -332.326815 where: bonds (distance) C4'-P energy: -63.202 bonds (distance) P-C4' energy: -71.505 flat angles C4'-P-C4' energy: -66.314 flat angles P-C4'-P energy: -46.835 tors. eta vs tors. theta energy: -84.471 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: 3, replica: 8 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -910.121808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.121808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.121808 (E_RNA) where: Base-Base interactions energy: -617.182 where: short stacking energy: -265.796 Base-Backbone interact. energy: -0.177 local terms energy: -292.762928 where: bonds (distance) C4'-P energy: -50.515 bonds (distance) P-C4' energy: -64.531 flat angles C4'-P-C4' energy: -54.864 flat angles P-C4'-P energy: -46.560 tors. eta vs tors. theta energy: -76.293 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: 4, replica: 1 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -824.055612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.055612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.055612 (E_RNA) where: Base-Base interactions energy: -539.839 where: short stacking energy: -226.079 Base-Backbone interact. energy: -1.192 local terms energy: -283.024637 where: bonds (distance) C4'-P energy: -59.926 bonds (distance) P-C4' energy: -64.005 flat angles C4'-P-C4' energy: -56.815 flat angles P-C4'-P energy: -43.041 tors. eta vs tors. theta energy: -59.237 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: 5, replica: 4 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -699.430032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.430032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.430032 (E_RNA) where: Base-Base interactions energy: -429.622 where: short stacking energy: -202.698 Base-Backbone interact. energy: 0.217 local terms energy: -270.025396 where: bonds (distance) C4'-P energy: -57.176 bonds (distance) P-C4' energy: -66.777 flat angles C4'-P-C4' energy: -53.265 flat angles P-C4'-P energy: -42.932 tors. eta vs tors. theta energy: -49.875 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: 6, replica: 3 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -668.720672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.720672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.720672 (E_RNA) where: Base-Base interactions energy: -414.615 where: short stacking energy: -193.832 Base-Backbone interact. energy: -0.624 local terms energy: -253.482479 where: bonds (distance) C4'-P energy: -57.646 bonds (distance) P-C4' energy: -55.357 flat angles C4'-P-C4' energy: -54.381 flat angles P-C4'-P energy: -44.507 tors. eta vs tors. theta energy: -41.591 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: 7, replica: 10 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -593.539811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.539811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.539811 (E_RNA) where: Base-Base interactions energy: -358.020 where: short stacking energy: -161.963 Base-Backbone interact. energy: -1.750 local terms energy: -233.769396 where: bonds (distance) C4'-P energy: -59.203 bonds (distance) P-C4' energy: -58.712 flat angles C4'-P-C4' energy: -48.928 flat angles P-C4'-P energy: -37.609 tors. eta vs tors. theta energy: -29.317 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: 8, replica: 5 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -534.066871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.066871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.066871 (E_RNA) where: Base-Base interactions energy: -337.307 where: short stacking energy: -152.058 Base-Backbone interact. energy: -1.561 local terms energy: -195.198904 where: bonds (distance) C4'-P energy: -46.459 bonds (distance) P-C4' energy: -56.566 flat angles C4'-P-C4' energy: -49.456 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -18.185 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: 9, replica: 2 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -364.570154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.570154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.570154 (E_RNA) where: Base-Base interactions energy: -181.642 where: short stacking energy: -109.463 Base-Backbone interact. energy: 0.077 local terms energy: -183.005122 where: bonds (distance) C4'-P energy: -51.688 bonds (distance) P-C4' energy: -55.921 flat angles C4'-P-C4' energy: -44.132 flat angles P-C4'-P energy: -35.498 tors. eta vs tors. theta energy: 4.235 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: 7 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -264.813236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.813236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.813236 (E_RNA) where: Base-Base interactions energy: -97.886 where: short stacking energy: -91.208 Base-Backbone interact. energy: 1.887 local terms energy: -168.814588 where: bonds (distance) C4'-P energy: -57.931 bonds (distance) P-C4' energy: -44.413 flat angles C4'-P-C4' energy: -41.956 flat angles P-C4'-P energy: -28.405 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: 9 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1019.749918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.749918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.749918 (E_RNA) where: Base-Base interactions energy: -697.749 where: short stacking energy: -303.016 Base-Backbone interact. energy: -1.902 local terms energy: -320.098965 where: bonds (distance) C4'-P energy: -58.860 bonds (distance) P-C4' energy: -61.900 flat angles C4'-P-C4' energy: -68.816 flat angles P-C4'-P energy: -49.223 tors. eta vs tors. theta energy: -81.300 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: 2, replica: 6 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -971.020817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.020817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.020817 (E_RNA) where: Base-Base interactions energy: -633.393 where: short stacking energy: -293.553 Base-Backbone interact. energy: -2.433 local terms energy: -335.194155 where: bonds (distance) C4'-P energy: -57.198 bonds (distance) P-C4' energy: -59.913 flat angles C4'-P-C4' energy: -72.886 flat angles P-C4'-P energy: -47.310 tors. eta vs tors. theta energy: -97.887 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: 3, replica: 8 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -934.104046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.104046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.104046 (E_RNA) where: Base-Base interactions energy: -628.656 where: short stacking energy: -271.061 Base-Backbone interact. energy: -2.415 local terms energy: -303.033155 where: bonds (distance) C4'-P energy: -57.279 bonds (distance) P-C4' energy: -58.433 flat angles C4'-P-C4' energy: -56.921 flat angles P-C4'-P energy: -47.930 tors. eta vs tors. theta energy: -82.469 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: 1 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -809.558997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.558997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.558997 (E_RNA) where: Base-Base interactions energy: -542.717 where: short stacking energy: -239.187 Base-Backbone interact. energy: -2.429 local terms energy: -264.412507 where: bonds (distance) C4'-P energy: -57.153 bonds (distance) P-C4' energy: -58.841 flat angles C4'-P-C4' energy: -48.644 flat angles P-C4'-P energy: -40.239 tors. eta vs tors. theta energy: -59.535 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: 5, replica: 4 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -698.039562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.039562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.039562 (E_RNA) where: Base-Base interactions energy: -448.485 where: short stacking energy: -233.449 Base-Backbone interact. energy: 0.152 local terms energy: -249.706613 where: bonds (distance) C4'-P energy: -50.408 bonds (distance) P-C4' energy: -56.326 flat angles C4'-P-C4' energy: -57.444 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -58.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -711.441949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.441949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.441949 (E_RNA) where: Base-Base interactions energy: -448.986 where: short stacking energy: -222.656 Base-Backbone interact. energy: -1.538 local terms energy: -260.917032 where: bonds (distance) C4'-P energy: -49.126 bonds (distance) P-C4' energy: -54.646 flat angles C4'-P-C4' energy: -57.446 flat angles P-C4'-P energy: -34.842 tors. eta vs tors. theta energy: -64.857 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: 7, replica: 10 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -561.277003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.277003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.277003 (E_RNA) where: Base-Base interactions energy: -359.058 where: short stacking energy: -176.371 Base-Backbone interact. energy: -2.327 local terms energy: -199.892005 where: bonds (distance) C4'-P energy: -51.741 bonds (distance) P-C4' energy: -38.256 flat angles C4'-P-C4' energy: -47.916 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -34.545 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: 8, replica: 5 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -542.435699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.435699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.435699 (E_RNA) where: Base-Base interactions energy: -325.402 where: short stacking energy: -156.044 Base-Backbone interact. energy: -0.652 local terms energy: -216.381430 where: bonds (distance) C4'-P energy: -47.132 bonds (distance) P-C4' energy: -48.292 flat angles C4'-P-C4' energy: -51.698 flat angles P-C4'-P energy: -31.584 tors. eta vs tors. theta energy: -37.676 Dist. restrs. and SS energy: 0.000 (S_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: 319 Temperature: 1.300000 Total energy: -399.412387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.412387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.412387 (E_RNA) where: Base-Base interactions energy: -203.719 where: short stacking energy: -115.711 Base-Backbone interact. energy: 1.074 local terms energy: -196.766851 where: bonds (distance) C4'-P energy: -51.983 bonds (distance) P-C4' energy: -40.166 flat angles C4'-P-C4' energy: -48.370 flat angles P-C4'-P energy: -33.016 tors. eta vs tors. theta energy: -23.233 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: 10, replica: 7 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -271.688401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.688401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.688401 (E_RNA) where: Base-Base interactions energy: -92.444 where: short stacking energy: -75.987 Base-Backbone interact. energy: -0.838 local terms energy: -178.406277 where: bonds (distance) C4'-P energy: -42.559 bonds (distance) P-C4' energy: -63.672 flat angles C4'-P-C4' energy: -43.028 flat angles P-C4'-P energy: -33.227 tors. eta vs tors. theta energy: 4.080 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: 9 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -996.256777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.256777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.256777 (E_RNA) where: Base-Base interactions energy: -682.422 where: short stacking energy: -276.986 Base-Backbone interact. energy: -1.814 local terms energy: -312.020280 where: bonds (distance) C4'-P energy: -64.343 bonds (distance) P-C4' energy: -65.159 flat angles C4'-P-C4' energy: -62.029 flat angles P-C4'-P energy: -43.637 tors. eta vs tors. theta energy: -76.853 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: 2, replica: 6 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -983.453971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.453971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.453971 (E_RNA) where: Base-Base interactions energy: -672.081 where: short stacking energy: -299.713 Base-Backbone interact. energy: 0.355 local terms energy: -311.727733 where: bonds (distance) C4'-P energy: -57.585 bonds (distance) P-C4' energy: -47.465 flat angles C4'-P-C4' energy: -67.343 flat angles P-C4'-P energy: -53.232 tors. eta vs tors. theta energy: -86.103 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: 3, replica: 8 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -903.163412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.163412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.163412 (E_RNA) where: Base-Base interactions energy: -610.589 where: short stacking energy: -246.435 Base-Backbone interact. energy: -1.778 local terms energy: -290.797251 where: bonds (distance) C4'-P energy: -60.955 bonds (distance) P-C4' energy: -67.788 flat angles C4'-P-C4' energy: -64.889 flat angles P-C4'-P energy: -35.163 tors. eta vs tors. theta energy: -62.002 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: 4, replica: 1 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -808.352230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.352230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.352230 (E_RNA) where: Base-Base interactions energy: -550.943 where: short stacking energy: -229.970 Base-Backbone interact. energy: -1.527 local terms energy: -255.882602 where: bonds (distance) C4'-P energy: -57.361 bonds (distance) P-C4' energy: -47.488 flat angles C4'-P-C4' energy: -55.350 flat angles P-C4'-P energy: -36.772 tors. eta vs tors. theta energy: -58.912 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: 5, replica: 4 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -719.473791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.473791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.473791 (E_RNA) where: Base-Base interactions energy: -433.116 where: short stacking energy: -191.370 Base-Backbone interact. energy: -1.442 local terms energy: -284.915806 where: bonds (distance) C4'-P energy: -70.526 bonds (distance) P-C4' energy: -60.276 flat angles C4'-P-C4' energy: -60.491 flat angles P-C4'-P energy: -40.986 tors. eta vs tors. theta energy: -52.636 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: 6, replica: 3 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -692.186137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.186137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.186137 (E_RNA) where: Base-Base interactions energy: -435.483 where: short stacking energy: -212.731 Base-Backbone interact. energy: -1.489 local terms energy: -255.214839 where: bonds (distance) C4'-P energy: -47.002 bonds (distance) P-C4' energy: -62.685 flat angles C4'-P-C4' energy: -56.602 flat angles P-C4'-P energy: -38.036 tors. eta vs tors. theta energy: -50.889 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: 7, replica: 5 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -566.415828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.415828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.415828 (E_RNA) where: Base-Base interactions energy: -343.615 where: short stacking energy: -168.962 Base-Backbone interact. energy: -0.470 local terms energy: -222.330566 where: bonds (distance) C4'-P energy: -42.535 bonds (distance) P-C4' energy: -58.169 flat angles C4'-P-C4' energy: -51.762 flat angles P-C4'-P energy: -37.029 tors. eta vs tors. theta energy: -32.835 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: 10 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -540.448022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.448022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.448022 (E_RNA) where: Base-Base interactions energy: -308.954 where: short stacking energy: -141.163 Base-Backbone interact. energy: -0.541 local terms energy: -230.952718 where: bonds (distance) C4'-P energy: -51.680 bonds (distance) P-C4' energy: -63.330 flat angles C4'-P-C4' energy: -43.627 flat angles P-C4'-P energy: -41.017 tors. eta vs tors. theta energy: -31.298 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: 2 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -361.934547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.934547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.934547 (E_RNA) where: Base-Base interactions energy: -174.716 where: short stacking energy: -111.538 Base-Backbone interact. energy: 0.000 local terms energy: -187.218894 where: bonds (distance) C4'-P energy: -41.974 bonds (distance) P-C4' energy: -53.216 flat angles C4'-P-C4' energy: -56.719 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -9.889 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: 10, replica: 7 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -267.550853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.550853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.550853 (E_RNA) where: Base-Base interactions energy: -98.420 where: short stacking energy: -74.733 Base-Backbone interact. energy: 1.385 local terms energy: -170.516032 where: bonds (distance) C4'-P energy: -49.218 bonds (distance) P-C4' energy: -48.903 flat angles C4'-P-C4' energy: -49.138 flat angles P-C4'-P energy: -38.850 tors. eta vs tors. theta energy: 15.593 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: 1, replica: 9 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1021.219834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.219834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.219834 (E_RNA) where: Base-Base interactions energy: -691.813 where: short stacking energy: -301.364 Base-Backbone interact. energy: -1.227 local terms energy: -328.179509 where: bonds (distance) C4'-P energy: -59.725 bonds (distance) P-C4' energy: -67.271 flat angles C4'-P-C4' energy: -67.580 flat angles P-C4'-P energy: -54.941 tors. eta vs tors. theta energy: -78.664 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: 2, replica: 6 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -1000.370763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.370763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.370763 (E_RNA) where: Base-Base interactions energy: -669.842 where: short stacking energy: -329.283 Base-Backbone interact. energy: 0.188 local terms energy: -330.716735 where: bonds (distance) C4'-P energy: -56.229 bonds (distance) P-C4' energy: -58.112 flat angles C4'-P-C4' energy: -75.744 flat angles P-C4'-P energy: -44.876 tors. eta vs tors. theta energy: -95.756 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: 3, replica: 8 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -902.160473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.160473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.160473 (E_RNA) where: Base-Base interactions energy: -618.315 where: short stacking energy: -249.636 Base-Backbone interact. energy: -3.803 local terms energy: -280.042418 where: bonds (distance) C4'-P energy: -49.280 bonds (distance) P-C4' energy: -57.521 flat angles C4'-P-C4' energy: -65.740 flat angles P-C4'-P energy: -42.450 tors. eta vs tors. theta energy: -65.051 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: 4, replica: 1 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -854.855832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.855832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.855832 (E_RNA) where: Base-Base interactions energy: -575.345 where: short stacking energy: -266.056 Base-Backbone interact. energy: 1.492 local terms energy: -281.002833 where: bonds (distance) C4'-P energy: -57.398 bonds (distance) P-C4' energy: -63.723 flat angles C4'-P-C4' energy: -56.687 flat angles P-C4'-P energy: -33.782 tors. eta vs tors. theta energy: -69.413 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: 5, replica: 4 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -731.279247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.279247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.279247 (E_RNA) where: Base-Base interactions energy: -472.224 where: short stacking energy: -214.295 Base-Backbone interact. energy: -0.319 local terms energy: -258.736474 where: bonds (distance) C4'-P energy: -64.633 bonds (distance) P-C4' energy: -41.522 flat angles C4'-P-C4' energy: -62.916 flat angles P-C4'-P energy: -41.123 tors. eta vs tors. theta energy: -48.542 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: 3 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -724.603409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.603409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.603409 (E_RNA) where: Base-Base interactions energy: -473.501 where: short stacking energy: -222.890 Base-Backbone interact. energy: -1.296 local terms energy: -249.806618 where: bonds (distance) C4'-P energy: -52.254 bonds (distance) P-C4' energy: -56.022 flat angles C4'-P-C4' energy: -53.329 flat angles P-C4'-P energy: -34.996 tors. eta vs tors. theta energy: -53.206 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: 5 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -570.018999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.018999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.018999 (E_RNA) where: Base-Base interactions energy: -341.607 where: short stacking energy: -154.499 Base-Backbone interact. energy: -0.423 local terms energy: -227.988934 where: bonds (distance) C4'-P energy: -51.354 bonds (distance) P-C4' energy: -52.008 flat angles C4'-P-C4' energy: -60.677 flat angles P-C4'-P energy: -35.552 tors. eta vs tors. theta energy: -28.397 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: 10 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -472.005230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.005230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.005230 (E_RNA) where: Base-Base interactions energy: -266.609 where: short stacking energy: -133.016 Base-Backbone interact. energy: -0.257 local terms energy: -205.139747 where: bonds (distance) C4'-P energy: -48.431 bonds (distance) P-C4' energy: -57.660 flat angles C4'-P-C4' energy: -49.300 flat angles P-C4'-P energy: -29.031 tors. eta vs tors. theta energy: -20.717 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: 9, replica: 2 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -386.199512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.199512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.199512 (E_RNA) where: Base-Base interactions energy: -211.283 where: short stacking energy: -124.947 Base-Backbone interact. energy: -0.609 local terms energy: -174.307124 where: bonds (distance) C4'-P energy: -44.950 bonds (distance) P-C4' energy: -50.206 flat angles C4'-P-C4' energy: -45.208 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -9.993 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: 10, replica: 7 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -268.626510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.626510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.626510 (E_RNA) where: Base-Base interactions energy: -98.343 where: short stacking energy: -93.612 Base-Backbone interact. energy: -1.227 local terms energy: -169.056575 where: bonds (distance) C4'-P energy: -39.590 bonds (distance) P-C4' energy: -47.173 flat angles C4'-P-C4' energy: -43.390 flat angles P-C4'-P energy: -43.977 tors. eta vs tors. theta energy: 5.074 Dist. restrs. and SS energy: 0.000 (S_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: 322 Temperature: 0.900000 Total energy: -1011.738083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.738083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.738083 (E_RNA) where: Base-Base interactions energy: -693.836 where: short stacking energy: -289.786 Base-Backbone interact. energy: -2.406 local terms energy: -315.495772 where: bonds (distance) C4'-P energy: -61.748 bonds (distance) P-C4' energy: -63.891 flat angles C4'-P-C4' energy: -64.094 flat angles P-C4'-P energy: -41.234 tors. eta vs tors. theta energy: -84.528 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: 2, replica: 6 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -987.843168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.843168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.843168 (E_RNA) where: Base-Base interactions energy: -659.016 where: short stacking energy: -303.216 Base-Backbone interact. energy: -1.380 local terms energy: -327.447354 where: bonds (distance) C4'-P energy: -57.815 bonds (distance) P-C4' energy: -60.406 flat angles C4'-P-C4' energy: -71.660 flat angles P-C4'-P energy: -45.536 tors. eta vs tors. theta energy: -92.030 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: 3, replica: 8 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -922.422125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.422125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.422125 (E_RNA) where: Base-Base interactions energy: -617.492 where: short stacking energy: -266.769 Base-Backbone interact. energy: -3.229 local terms energy: -301.701398 where: bonds (distance) C4'-P energy: -67.909 bonds (distance) P-C4' energy: -57.297 flat angles C4'-P-C4' energy: -69.091 flat angles P-C4'-P energy: -37.926 tors. eta vs tors. theta energy: -69.479 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: 1 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -890.677538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.677538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.677538 (E_RNA) where: Base-Base interactions energy: -607.192 where: short stacking energy: -270.728 Base-Backbone interact. energy: -0.770 local terms energy: -282.714776 where: bonds (distance) C4'-P energy: -59.622 bonds (distance) P-C4' energy: -58.123 flat angles C4'-P-C4' energy: -55.631 flat angles P-C4'-P energy: -41.201 tors. eta vs tors. theta energy: -68.137 Dist. restrs. and SS energy: 0.000 (S_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: 322 Temperature: 1.100000 Total energy: -743.526415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.526415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.526415 (E_RNA) where: Base-Base interactions energy: -484.038 where: short stacking energy: -237.672 Base-Backbone interact. energy: -1.751 local terms energy: -257.737626 where: bonds (distance) C4'-P energy: -56.571 bonds (distance) P-C4' energy: -48.708 flat angles C4'-P-C4' energy: -57.688 flat angles P-C4'-P energy: -41.626 tors. eta vs tors. theta energy: -53.144 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: 6, replica: 3 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -733.809837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.809837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.809837 (E_RNA) where: Base-Base interactions energy: -475.348 where: short stacking energy: -222.216 Base-Backbone interact. energy: -0.221 local terms energy: -258.241077 where: bonds (distance) C4'-P energy: -52.640 bonds (distance) P-C4' energy: -53.924 flat angles C4'-P-C4' energy: -59.759 flat angles P-C4'-P energy: -34.302 tors. eta vs tors. theta energy: -57.616 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: 7, replica: 5 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -544.266031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.266031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.266031 (E_RNA) where: Base-Base interactions energy: -318.585 where: short stacking energy: -153.772 Base-Backbone interact. energy: -0.648 local terms energy: -225.032529 where: bonds (distance) C4'-P energy: -56.407 bonds (distance) P-C4' energy: -59.762 flat angles C4'-P-C4' energy: -48.786 flat angles P-C4'-P energy: -28.460 tors. eta vs tors. theta energy: -31.617 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: 322 Temperature: 1.250000 Total energy: -515.355054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.355054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.355054 (E_RNA) where: Base-Base interactions energy: -320.093 where: short stacking energy: -153.904 Base-Backbone interact. energy: 0.125 local terms energy: -195.386218 where: bonds (distance) C4'-P energy: -49.397 bonds (distance) P-C4' energy: -47.740 flat angles C4'-P-C4' energy: -49.266 flat angles P-C4'-P energy: -32.975 tors. eta vs tors. theta energy: -16.008 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: 2 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -343.688587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.688587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.688587 (E_RNA) where: Base-Base interactions energy: -186.471 where: short stacking energy: -101.423 Base-Backbone interact. energy: -0.970 local terms energy: -156.246869 where: bonds (distance) C4'-P energy: -30.066 bonds (distance) P-C4' energy: -55.727 flat angles C4'-P-C4' energy: -48.609 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -0.707 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: 10, replica: 7 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -249.510110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.510110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.510110 (E_RNA) where: Base-Base interactions energy: -100.553 where: short stacking energy: -89.302 Base-Backbone interact. energy: -0.062 local terms energy: -148.894726 where: bonds (distance) C4'-P energy: -45.218 bonds (distance) P-C4' energy: -44.850 flat angles C4'-P-C4' energy: -50.261 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: 6.439 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: 9 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -1029.209334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.209334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.209334 (E_RNA) where: Base-Base interactions energy: -710.948 where: short stacking energy: -308.732 Base-Backbone interact. energy: -4.034 local terms energy: -314.227271 where: bonds (distance) C4'-P energy: -65.536 bonds (distance) P-C4' energy: -64.913 flat angles C4'-P-C4' energy: -68.546 flat angles P-C4'-P energy: -35.576 tors. eta vs tors. theta energy: -79.655 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: 2, replica: 8 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -934.883891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.883891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.883891 (E_RNA) where: Base-Base interactions energy: -628.917 where: short stacking energy: -272.076 Base-Backbone interact. energy: -0.595 local terms energy: -305.371597 where: bonds (distance) C4'-P energy: -50.782 bonds (distance) P-C4' energy: -61.022 flat angles C4'-P-C4' energy: -73.642 flat angles P-C4'-P energy: -48.772 tors. eta vs tors. theta energy: -71.154 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: 3, replica: 6 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -953.824020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.824020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.824020 (E_RNA) where: Base-Base interactions energy: -625.906 where: short stacking energy: -280.632 Base-Backbone interact. energy: 2.535 local terms energy: -330.452470 where: bonds (distance) C4'-P energy: -58.072 bonds (distance) P-C4' energy: -59.658 flat angles C4'-P-C4' energy: -66.411 flat angles P-C4'-P energy: -51.626 tors. eta vs tors. theta energy: -94.686 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: 4, replica: 1 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -846.012665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.012665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.012665 (E_RNA) where: Base-Base interactions energy: -568.143 where: short stacking energy: -249.581 Base-Backbone interact. energy: -1.320 local terms energy: -276.549759 where: bonds (distance) C4'-P energy: -54.292 bonds (distance) P-C4' energy: -58.726 flat angles C4'-P-C4' energy: -50.171 flat angles P-C4'-P energy: -41.620 tors. eta vs tors. theta energy: -71.740 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: 5, replica: 4 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -710.598621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.598621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.598621 (E_RNA) where: Base-Base interactions energy: -441.274 where: short stacking energy: -221.139 Base-Backbone interact. energy: -1.687 local terms energy: -267.637246 where: bonds (distance) C4'-P energy: -58.903 bonds (distance) P-C4' energy: -53.076 flat angles C4'-P-C4' energy: -59.344 flat angles P-C4'-P energy: -44.654 tors. eta vs tors. theta energy: -51.660 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: 3 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -695.691053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.691053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.691053 (E_RNA) where: Base-Base interactions energy: -446.426 where: short stacking energy: -211.550 Base-Backbone interact. energy: 1.479 local terms energy: -250.743623 where: bonds (distance) C4'-P energy: -42.166 bonds (distance) P-C4' energy: -57.281 flat angles C4'-P-C4' energy: -59.530 flat angles P-C4'-P energy: -41.800 tors. eta vs tors. theta energy: -49.966 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: 7, replica: 5 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -564.144443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.144443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.144443 (E_RNA) where: Base-Base interactions energy: -352.018 where: short stacking energy: -193.197 Base-Backbone interact. energy: -0.806 local terms energy: -211.320424 where: bonds (distance) C4'-P energy: -47.892 bonds (distance) P-C4' energy: -51.203 flat angles C4'-P-C4' energy: -48.651 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -38.753 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: 10 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -534.702721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.702721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.702721 (E_RNA) where: Base-Base interactions energy: -321.717 where: short stacking energy: -149.272 Base-Backbone interact. energy: -2.377 local terms energy: -210.608834 where: bonds (distance) C4'-P energy: -46.160 bonds (distance) P-C4' energy: -51.018 flat angles C4'-P-C4' energy: -61.818 flat angles P-C4'-P energy: -38.330 tors. eta vs tors. theta energy: -13.283 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: 9, replica: 2 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -342.229912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.229912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.229912 (E_RNA) where: Base-Base interactions energy: -151.801 where: short stacking energy: -81.576 Base-Backbone interact. energy: 3.088 local terms energy: -193.517064 where: bonds (distance) C4'-P energy: -43.466 bonds (distance) P-C4' energy: -64.817 flat angles C4'-P-C4' energy: -55.698 flat angles P-C4'-P energy: -42.049 tors. eta vs tors. theta energy: 12.513 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: 7 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -268.210663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.210663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.210663 (E_RNA) where: Base-Base interactions energy: -95.249 where: short stacking energy: -89.154 Base-Backbone interact. energy: 0.280 local terms energy: -173.241343 where: bonds (distance) C4'-P energy: -37.331 bonds (distance) P-C4' energy: -55.972 flat angles C4'-P-C4' energy: -58.684 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: 6.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -1029.195476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.195476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.195476 (E_RNA) where: Base-Base interactions energy: -703.437 where: short stacking energy: -278.017 Base-Backbone interact. energy: -2.542 local terms energy: -323.216468 where: bonds (distance) C4'-P energy: -66.619 bonds (distance) P-C4' energy: -63.581 flat angles C4'-P-C4' energy: -67.004 flat angles P-C4'-P energy: -46.101 tors. eta vs tors. theta energy: -79.911 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: 8 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -940.361931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.361931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.361931 (E_RNA) where: Base-Base interactions energy: -636.160 where: short stacking energy: -267.952 Base-Backbone interact. energy: -3.083 local terms energy: -301.118389 where: bonds (distance) C4'-P energy: -55.642 bonds (distance) P-C4' energy: -58.491 flat angles C4'-P-C4' energy: -64.158 flat angles P-C4'-P energy: -42.022 tors. eta vs tors. theta energy: -80.805 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: 3, replica: 6 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -962.111121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.111121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.111121 (E_RNA) where: Base-Base interactions energy: -645.428 where: short stacking energy: -286.910 Base-Backbone interact. energy: -0.781 local terms energy: -315.901532 where: bonds (distance) C4'-P energy: -60.709 bonds (distance) P-C4' energy: -62.460 flat angles C4'-P-C4' energy: -62.856 flat angles P-C4'-P energy: -37.569 tors. eta vs tors. theta energy: -92.307 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: 324 Temperature: 1.050000 Total energy: -861.864711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.864711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.864711 (E_RNA) where: Base-Base interactions energy: -583.948 where: short stacking energy: -270.426 Base-Backbone interact. energy: -1.808 local terms energy: -276.108669 where: bonds (distance) C4'-P energy: -52.451 bonds (distance) P-C4' energy: -45.873 flat angles C4'-P-C4' energy: -61.163 flat angles P-C4'-P energy: -45.777 tors. eta vs tors. theta energy: -70.845 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: 5, replica: 3 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -777.544109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.544109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.544109 (E_RNA) where: Base-Base interactions energy: -509.474 where: short stacking energy: -243.906 Base-Backbone interact. energy: -0.842 local terms energy: -267.227771 where: bonds (distance) C4'-P energy: -60.779 bonds (distance) P-C4' energy: -54.442 flat angles C4'-P-C4' energy: -61.250 flat angles P-C4'-P energy: -34.442 tors. eta vs tors. theta energy: -56.316 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: 4 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -668.792250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.792250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.792250 (E_RNA) where: Base-Base interactions energy: -415.161 where: short stacking energy: -192.876 Base-Backbone interact. energy: 2.709 local terms energy: -256.340321 where: bonds (distance) C4'-P energy: -51.256 bonds (distance) P-C4' energy: -55.700 flat angles C4'-P-C4' energy: -73.700 flat angles P-C4'-P energy: -32.219 tors. eta vs tors. theta energy: -43.465 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: 7, replica: 5 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -561.761221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.761221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.761221 (E_RNA) where: Base-Base interactions energy: -331.147 where: short stacking energy: -157.338 Base-Backbone interact. energy: -0.165 local terms energy: -230.449076 where: bonds (distance) C4'-P energy: -48.272 bonds (distance) P-C4' energy: -49.130 flat angles C4'-P-C4' energy: -54.277 flat angles P-C4'-P energy: -42.396 tors. eta vs tors. theta energy: -36.374 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: 8, replica: 10 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -515.047972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.047972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.047972 (E_RNA) where: Base-Base interactions energy: -308.238 where: short stacking energy: -140.109 Base-Backbone interact. energy: -0.491 local terms energy: -206.318821 where: bonds (distance) C4'-P energy: -48.264 bonds (distance) P-C4' energy: -54.070 flat angles C4'-P-C4' energy: -44.926 flat angles P-C4'-P energy: -34.456 tors. eta vs tors. theta energy: -24.603 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: 9, replica: 2 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -385.885275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.885275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.885275 (E_RNA) where: Base-Base interactions energy: -191.708 where: short stacking energy: -115.254 Base-Backbone interact. energy: 2.663 local terms energy: -196.840346 where: bonds (distance) C4'-P energy: -49.308 bonds (distance) P-C4' energy: -56.572 flat angles C4'-P-C4' energy: -54.011 flat angles P-C4'-P energy: -31.107 tors. eta vs tors. theta energy: -5.841 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: 10, replica: 7 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -253.085473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.085473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.085473 (E_RNA) where: Base-Base interactions energy: -106.312 where: short stacking energy: -91.859 Base-Backbone interact. energy: -1.867 local terms energy: -144.906632 where: bonds (distance) C4'-P energy: -39.254 bonds (distance) P-C4' energy: -51.752 flat angles C4'-P-C4' energy: -40.887 flat angles P-C4'-P energy: -24.496 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: 1, replica: 9 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1023.367363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.367363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.367363 (E_RNA) where: Base-Base interactions energy: -711.155 where: short stacking energy: -282.179 Base-Backbone interact. energy: -2.101 local terms energy: -310.111164 where: bonds (distance) C4'-P energy: -63.640 bonds (distance) P-C4' energy: -52.368 flat angles C4'-P-C4' energy: -75.837 flat angles P-C4'-P energy: -45.214 tors. eta vs tors. theta energy: -73.052 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: 2, replica: 6 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -982.210047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.210047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.210047 (E_RNA) where: Base-Base interactions energy: -664.456 where: short stacking energy: -307.598 Base-Backbone interact. energy: 0.906 local terms energy: -318.660192 where: bonds (distance) C4'-P energy: -55.362 bonds (distance) P-C4' energy: -60.291 flat angles C4'-P-C4' energy: -68.755 flat angles P-C4'-P energy: -48.507 tors. eta vs tors. theta energy: -85.745 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: 8 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -904.474983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.474983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.474983 (E_RNA) where: Base-Base interactions energy: -611.839 where: short stacking energy: -244.722 Base-Backbone interact. energy: -2.343 local terms energy: -290.292818 where: bonds (distance) C4'-P energy: -45.514 bonds (distance) P-C4' energy: -65.871 flat angles C4'-P-C4' energy: -59.813 flat angles P-C4'-P energy: -49.437 tors. eta vs tors. theta energy: -69.658 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: 1 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -863.255218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.255218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.255218 (E_RNA) where: Base-Base interactions energy: -566.088 where: short stacking energy: -263.856 Base-Backbone interact. energy: -1.737 local terms energy: -295.430549 where: bonds (distance) C4'-P energy: -63.770 bonds (distance) P-C4' energy: -48.981 flat angles C4'-P-C4' energy: -67.003 flat angles P-C4'-P energy: -40.663 tors. eta vs tors. theta energy: -75.013 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: 5, replica: 3 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -724.794549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.794549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.794549 (E_RNA) where: Base-Base interactions energy: -475.032 where: short stacking energy: -222.539 Base-Backbone interact. energy: -1.047 local terms energy: -248.715082 where: bonds (distance) C4'-P energy: -42.996 bonds (distance) P-C4' energy: -57.413 flat angles C4'-P-C4' energy: -62.687 flat angles P-C4'-P energy: -36.174 tors. eta vs tors. theta energy: -49.445 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: 6, replica: 4 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -652.073040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.073040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.073040 (E_RNA) where: Base-Base interactions energy: -416.898 where: short stacking energy: -202.653 Base-Backbone interact. energy: -1.360 local terms energy: -233.815293 where: bonds (distance) C4'-P energy: -53.988 bonds (distance) P-C4' energy: -52.025 flat angles C4'-P-C4' energy: -62.386 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -41.682 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: 5 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -595.701898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.701898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.701898 (E_RNA) where: Base-Base interactions energy: -380.932 where: short stacking energy: -177.435 Base-Backbone interact. energy: -1.347 local terms energy: -213.422718 where: bonds (distance) C4'-P energy: -40.969 bonds (distance) P-C4' energy: -59.789 flat angles C4'-P-C4' energy: -57.792 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -35.008 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: 10 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -509.845323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.845323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.845323 (E_RNA) where: Base-Base interactions energy: -315.195 where: short stacking energy: -152.013 Base-Backbone interact. energy: 0.691 local terms energy: -195.341586 where: bonds (distance) C4'-P energy: -34.440 bonds (distance) P-C4' energy: -56.962 flat angles C4'-P-C4' energy: -49.870 flat angles P-C4'-P energy: -34.168 tors. eta vs tors. theta energy: -19.901 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: 9, replica: 2 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -373.210545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.210545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.210545 (E_RNA) where: Base-Base interactions energy: -192.238 where: short stacking energy: -102.744 Base-Backbone interact. energy: -0.596 local terms energy: -180.376754 where: bonds (distance) C4'-P energy: -44.709 bonds (distance) P-C4' energy: -58.663 flat angles C4'-P-C4' energy: -39.409 flat angles P-C4'-P energy: -28.082 tors. eta vs tors. theta energy: -9.514 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: 10, replica: 7 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -254.200907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.200907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.200907 (E_RNA) where: Base-Base interactions energy: -91.493 where: short stacking energy: -74.014 Base-Backbone interact. energy: 0.979 local terms energy: -163.687333 where: bonds (distance) C4'-P energy: -53.400 bonds (distance) P-C4' energy: -53.435 flat angles C4'-P-C4' energy: -37.539 flat angles P-C4'-P energy: -31.138 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: 9 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1010.835726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.835726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.835726 (E_RNA) where: Base-Base interactions energy: -712.211 where: short stacking energy: -289.890 Base-Backbone interact. energy: -3.633 local terms energy: -294.991261 where: bonds (distance) C4'-P energy: -53.288 bonds (distance) P-C4' energy: -58.213 flat angles C4'-P-C4' energy: -66.014 flat angles P-C4'-P energy: -48.777 tors. eta vs tors. theta energy: -68.699 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: 2, replica: 6 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -963.922198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.922198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.922198 (E_RNA) where: Base-Base interactions energy: -635.772 where: short stacking energy: -308.012 Base-Backbone interact. energy: -0.192 local terms energy: -327.957834 where: bonds (distance) C4'-P energy: -66.950 bonds (distance) P-C4' energy: -60.230 flat angles C4'-P-C4' energy: -67.957 flat angles P-C4'-P energy: -39.558 tors. eta vs tors. theta energy: -93.264 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: 3, replica: 8 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -922.542992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.542992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.542992 (E_RNA) where: Base-Base interactions energy: -625.173 where: short stacking energy: -270.222 Base-Backbone interact. energy: -0.769 local terms energy: -296.601895 where: bonds (distance) C4'-P energy: -56.743 bonds (distance) P-C4' energy: -59.214 flat angles C4'-P-C4' energy: -61.299 flat angles P-C4'-P energy: -48.074 tors. eta vs tors. theta energy: -71.271 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: 4, replica: 1 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -900.782509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.782509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.782509 (E_RNA) where: Base-Base interactions energy: -598.344 where: short stacking energy: -286.546 Base-Backbone interact. energy: -2.419 local terms energy: -300.019956 where: bonds (distance) C4'-P energy: -57.872 bonds (distance) P-C4' energy: -58.543 flat angles C4'-P-C4' energy: -63.658 flat angles P-C4'-P energy: -38.170 tors. eta vs tors. theta energy: -81.778 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: 5, replica: 3 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -717.667035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.667035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.667035 (E_RNA) where: Base-Base interactions energy: -451.154 where: short stacking energy: -214.807 Base-Backbone interact. energy: 3.573 local terms energy: -270.085605 where: bonds (distance) C4'-P energy: -57.367 bonds (distance) P-C4' energy: -57.126 flat angles C4'-P-C4' energy: -64.602 flat angles P-C4'-P energy: -38.437 tors. eta vs tors. theta energy: -52.554 Dist. restrs. and SS energy: 0.000 (S_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: 326 Temperature: 1.150000 Total energy: -656.717086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.717086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.717086 (E_RNA) where: Base-Base interactions energy: -412.321 where: short stacking energy: -214.231 Base-Backbone interact. energy: -1.256 local terms energy: -243.139425 where: bonds (distance) C4'-P energy: -57.577 bonds (distance) P-C4' energy: -59.924 flat angles C4'-P-C4' energy: -46.686 flat angles P-C4'-P energy: -36.588 tors. eta vs tors. theta energy: -42.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -571.948778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.948778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.948778 (E_RNA) where: Base-Base interactions energy: -349.811 where: short stacking energy: -158.008 Base-Backbone interact. energy: -0.392 local terms energy: -221.745945 where: bonds (distance) C4'-P energy: -55.589 bonds (distance) P-C4' energy: -58.545 flat angles C4'-P-C4' energy: -42.343 flat angles P-C4'-P energy: -41.533 tors. eta vs tors. theta energy: -23.735 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: 8, replica: 10 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -524.399726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.399726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.399726 (E_RNA) where: Base-Base interactions energy: -314.143 where: short stacking energy: -149.623 Base-Backbone interact. energy: 3.207 local terms energy: -213.463783 where: bonds (distance) C4'-P energy: -49.843 bonds (distance) P-C4' energy: -62.976 flat angles C4'-P-C4' energy: -45.400 flat angles P-C4'-P energy: -32.569 tors. eta vs tors. theta energy: -22.676 Dist. restrs. and SS energy: 0.000 (S_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: 326 Temperature: 1.300000 Total energy: -363.660945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.660945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.660945 (E_RNA) where: Base-Base interactions energy: -168.884 where: short stacking energy: -98.651 Base-Backbone interact. energy: -1.066 local terms energy: -193.710674 where: bonds (distance) C4'-P energy: -60.310 bonds (distance) P-C4' energy: -52.687 flat angles C4'-P-C4' energy: -50.358 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -7.893 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: 10, replica: 7 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -257.051581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.051581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.051581 (E_RNA) where: Base-Base interactions energy: -88.626 where: short stacking energy: -72.914 Base-Backbone interact. energy: -3.734 local terms energy: -164.691222 where: bonds (distance) C4'-P energy: -46.976 bonds (distance) P-C4' energy: -54.543 flat angles C4'-P-C4' energy: -47.098 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: 8.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -1017.550437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.550437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.550437 (E_RNA) where: Base-Base interactions energy: -702.627 where: short stacking energy: -299.127 Base-Backbone interact. energy: -1.882 local terms energy: -313.041788 where: bonds (distance) C4'-P energy: -53.291 bonds (distance) P-C4' energy: -63.473 flat angles C4'-P-C4' energy: -64.564 flat angles P-C4'-P energy: -49.974 tors. eta vs tors. theta energy: -81.740 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: 2, replica: 6 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -971.624723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.624723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.624723 (E_RNA) where: Base-Base interactions energy: -650.423 where: short stacking energy: -274.923 Base-Backbone interact. energy: -1.722 local terms energy: -319.479460 where: bonds (distance) C4'-P energy: -53.059 bonds (distance) P-C4' energy: -52.001 flat angles C4'-P-C4' energy: -67.295 flat angles P-C4'-P energy: -54.975 tors. eta vs tors. theta energy: -92.150 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: 3, replica: 8 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -911.449371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.449371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.449371 (E_RNA) where: Base-Base interactions energy: -641.378 where: short stacking energy: -272.331 Base-Backbone interact. energy: -0.999 local terms energy: -269.072480 where: bonds (distance) C4'-P energy: -42.931 bonds (distance) P-C4' energy: -53.781 flat angles C4'-P-C4' energy: -63.964 flat angles P-C4'-P energy: -40.720 tors. eta vs tors. theta energy: -67.677 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: 4, replica: 1 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -883.376044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.376044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.376044 (E_RNA) where: Base-Base interactions energy: -591.895 where: short stacking energy: -272.283 Base-Backbone interact. energy: -2.219 local terms energy: -289.261601 where: bonds (distance) C4'-P energy: -59.190 bonds (distance) P-C4' energy: -58.841 flat angles C4'-P-C4' energy: -62.440 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -81.551 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: 327 Temperature: 1.100000 Total energy: -723.093356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.093356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.093356 (E_RNA) where: Base-Base interactions energy: -475.973 where: short stacking energy: -217.699 Base-Backbone interact. energy: -0.883 local terms energy: -246.237237 where: bonds (distance) C4'-P energy: -39.192 bonds (distance) P-C4' energy: -62.717 flat angles C4'-P-C4' energy: -53.178 flat angles P-C4'-P energy: -37.889 tors. eta vs tors. theta energy: -53.261 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: 4 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -634.497838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.497838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.497838 (E_RNA) where: Base-Base interactions energy: -399.499 where: short stacking energy: -197.698 Base-Backbone interact. energy: 1.531 local terms energy: -236.529225 where: bonds (distance) C4'-P energy: -56.248 bonds (distance) P-C4' energy: -48.378 flat angles C4'-P-C4' energy: -52.675 flat angles P-C4'-P energy: -38.070 tors. eta vs tors. theta energy: -41.159 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: 5 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -557.529916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.529916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.529916 (E_RNA) where: Base-Base interactions energy: -325.403 where: short stacking energy: -180.827 Base-Backbone interact. energy: 0.255 local terms energy: -232.381567 where: bonds (distance) C4'-P energy: -50.620 bonds (distance) P-C4' energy: -48.698 flat angles C4'-P-C4' energy: -55.251 flat angles P-C4'-P energy: -33.412 tors. eta vs tors. theta energy: -44.400 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: 8, replica: 10 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -530.592202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.592202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.592202 (E_RNA) where: Base-Base interactions energy: -329.314 where: short stacking energy: -164.000 Base-Backbone interact. energy: -0.502 local terms energy: -200.776979 where: bonds (distance) C4'-P energy: -48.067 bonds (distance) P-C4' energy: -58.166 flat angles C4'-P-C4' energy: -45.988 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -24.965 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: 9, replica: 2 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -370.008317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.008317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.008317 (E_RNA) where: Base-Base interactions energy: -216.466 where: short stacking energy: -101.267 Base-Backbone interact. energy: -0.057 local terms energy: -153.484699 where: bonds (distance) C4'-P energy: -39.489 bonds (distance) P-C4' energy: -52.232 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -5.084 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: 10, replica: 7 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -247.380164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.380164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.380164 (E_RNA) where: Base-Base interactions energy: -90.919 where: short stacking energy: -76.686 Base-Backbone interact. energy: -3.459 local terms energy: -153.002331 where: bonds (distance) C4'-P energy: -45.897 bonds (distance) P-C4' energy: -58.580 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: 1.365 Dist. restrs. and SS energy: 0.000 (S_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: 328 Temperature: 0.900000 Total energy: -1003.328006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.328006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.328006 (E_RNA) where: Base-Base interactions energy: -679.781 where: short stacking energy: -281.018 Base-Backbone interact. energy: -1.968 local terms energy: -321.578725 where: bonds (distance) C4'-P energy: -58.511 bonds (distance) P-C4' energy: -69.684 flat angles C4'-P-C4' energy: -66.451 flat angles P-C4'-P energy: -47.285 tors. eta vs tors. theta energy: -79.648 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: 2, replica: 6 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -979.937457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.937457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.937457 (E_RNA) where: Base-Base interactions energy: -652.163 where: short stacking energy: -299.345 Base-Backbone interact. energy: -0.387 local terms energy: -327.387373 where: bonds (distance) C4'-P energy: -62.783 bonds (distance) P-C4' energy: -52.531 flat angles C4'-P-C4' energy: -73.609 flat angles P-C4'-P energy: -42.711 tors. eta vs tors. theta energy: -95.754 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: 3, replica: 1 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -895.627420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.627420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.627420 (E_RNA) where: Base-Base interactions energy: -609.232 where: short stacking energy: -277.330 Base-Backbone interact. energy: 1.572 local terms energy: -287.967306 where: bonds (distance) C4'-P energy: -46.385 bonds (distance) P-C4' energy: -63.587 flat angles C4'-P-C4' energy: -68.014 flat angles P-C4'-P energy: -33.045 tors. eta vs tors. theta energy: -76.937 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: 4, replica: 8 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -875.309677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.309677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.309677 (E_RNA) where: Base-Base interactions energy: -590.835 where: short stacking energy: -243.739 Base-Backbone interact. energy: -0.755 local terms energy: -283.720311 where: bonds (distance) C4'-P energy: -49.231 bonds (distance) P-C4' energy: -62.086 flat angles C4'-P-C4' energy: -61.823 flat angles P-C4'-P energy: -49.762 tors. eta vs tors. theta energy: -60.818 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: 5, replica: 3 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -748.859346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.859346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.859346 (E_RNA) where: Base-Base interactions energy: -476.888 where: short stacking energy: -233.927 Base-Backbone interact. energy: -1.189 local terms energy: -270.781442 where: bonds (distance) C4'-P energy: -59.262 bonds (distance) P-C4' energy: -49.555 flat angles C4'-P-C4' energy: -58.310 flat angles P-C4'-P energy: -47.119 tors. eta vs tors. theta energy: -56.536 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: 6, replica: 4 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -605.380003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.380003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.380003 (E_RNA) where: Base-Base interactions energy: -370.270 where: short stacking energy: -183.982 Base-Backbone interact. energy: 4.073 local terms energy: -239.183932 where: bonds (distance) C4'-P energy: -55.185 bonds (distance) P-C4' energy: -55.858 flat angles C4'-P-C4' energy: -47.733 flat angles P-C4'-P energy: -34.316 tors. eta vs tors. theta energy: -46.093 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: 328 Temperature: 1.200000 Total energy: -560.291246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.291246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.291246 (E_RNA) where: Base-Base interactions energy: -344.951 where: short stacking energy: -162.367 Base-Backbone interact. energy: -0.901 local terms energy: -214.439353 where: bonds (distance) C4'-P energy: -43.895 bonds (distance) P-C4' energy: -53.754 flat angles C4'-P-C4' energy: -57.130 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -36.962 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: 8, replica: 5 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -524.859622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.859622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.859622 (E_RNA) where: Base-Base interactions energy: -307.835 where: short stacking energy: -161.023 Base-Backbone interact. energy: 4.191 local terms energy: -221.215510 where: bonds (distance) C4'-P energy: -56.339 bonds (distance) P-C4' energy: -54.479 flat angles C4'-P-C4' energy: -49.155 flat angles P-C4'-P energy: -36.922 tors. eta vs tors. theta energy: -24.321 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: 9, replica: 2 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -337.806003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.806003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.806003 (E_RNA) where: Base-Base interactions energy: -146.809 where: short stacking energy: -72.950 Base-Backbone interact. energy: -0.929 local terms energy: -190.067382 where: bonds (distance) C4'-P energy: -55.438 bonds (distance) P-C4' energy: -58.896 flat angles C4'-P-C4' energy: -47.499 flat angles P-C4'-P energy: -31.199 tors. eta vs tors. theta energy: 2.964 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: 10, replica: 7 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -243.021848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.021848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.021848 (E_RNA) where: Base-Base interactions energy: -81.632 where: short stacking energy: -77.925 Base-Backbone interact. energy: 1.837 local terms energy: -163.227129 where: bonds (distance) C4'-P energy: -63.020 bonds (distance) P-C4' energy: -55.112 flat angles C4'-P-C4' energy: -40.384 flat angles P-C4'-P energy: -12.542 tors. eta vs tors. theta energy: 7.830 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: 1, replica: 9 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -1020.287857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.287857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.287857 (E_RNA) where: Base-Base interactions energy: -696.880 where: short stacking energy: -302.316 Base-Backbone interact. energy: -1.944 local terms energy: -321.464200 where: bonds (distance) C4'-P energy: -61.152 bonds (distance) P-C4' energy: -57.155 flat angles C4'-P-C4' energy: -70.330 flat angles P-C4'-P energy: -45.438 tors. eta vs tors. theta energy: -87.388 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: 2, replica: 6 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -1005.498422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.498422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.498422 (E_RNA) where: Base-Base interactions energy: -679.512 where: short stacking energy: -306.243 Base-Backbone interact. energy: 3.125 local terms energy: -329.111658 where: bonds (distance) C4'-P energy: -57.857 bonds (distance) P-C4' energy: -64.922 flat angles C4'-P-C4' energy: -66.918 flat angles P-C4'-P energy: -45.183 tors. eta vs tors. theta energy: -94.233 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: 3, replica: 1 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -913.109099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.109099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.109099 (E_RNA) where: Base-Base interactions energy: -607.426 where: short stacking energy: -276.068 Base-Backbone interact. energy: -2.527 local terms energy: -303.156814 where: bonds (distance) C4'-P energy: -64.309 bonds (distance) P-C4' energy: -58.839 flat angles C4'-P-C4' energy: -66.095 flat angles P-C4'-P energy: -37.300 tors. eta vs tors. theta energy: -76.614 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: 4, replica: 8 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -852.955103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.955103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.955103 (E_RNA) where: Base-Base interactions energy: -585.192 where: short stacking energy: -243.892 Base-Backbone interact. energy: -0.899 local terms energy: -266.863588 where: bonds (distance) C4'-P energy: -57.119 bonds (distance) P-C4' energy: -55.345 flat angles C4'-P-C4' energy: -69.284 flat angles P-C4'-P energy: -26.023 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: 5, replica: 3 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -725.601484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.601484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.601484 (E_RNA) where: Base-Base interactions energy: -460.695 where: short stacking energy: -204.083 Base-Backbone interact. energy: 1.012 local terms energy: -265.918603 where: bonds (distance) C4'-P energy: -52.623 bonds (distance) P-C4' energy: -54.122 flat angles C4'-P-C4' energy: -62.441 flat angles P-C4'-P energy: -43.972 tors. eta vs tors. theta energy: -52.760 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: 6, replica: 10 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -566.904559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.904559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.904559 (E_RNA) where: Base-Base interactions energy: -367.426 where: short stacking energy: -168.010 Base-Backbone interact. energy: 0.088 local terms energy: -199.566372 where: bonds (distance) C4'-P energy: -42.545 bonds (distance) P-C4' energy: -43.225 flat angles C4'-P-C4' energy: -51.349 flat angles P-C4'-P energy: -35.456 tors. eta vs tors. theta energy: -26.991 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: 7, replica: 4 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -529.439540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.439540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.439540 (E_RNA) where: Base-Base interactions energy: -307.635 where: short stacking energy: -146.099 Base-Backbone interact. energy: -0.962 local terms energy: -220.842894 where: bonds (distance) C4'-P energy: -49.649 bonds (distance) P-C4' energy: -64.836 flat angles C4'-P-C4' energy: -50.562 flat angles P-C4'-P energy: -31.308 tors. eta vs tors. theta energy: -24.487 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: 8, replica: 5 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -496.332509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.332509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.332509 (E_RNA) where: Base-Base interactions energy: -276.728 where: short stacking energy: -135.435 Base-Backbone interact. energy: 1.116 local terms energy: -220.720596 where: bonds (distance) C4'-P energy: -50.288 bonds (distance) P-C4' energy: -65.151 flat angles C4'-P-C4' energy: -57.228 flat angles P-C4'-P energy: -32.863 tors. eta vs tors. theta energy: -15.191 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: 9, replica: 2 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -342.725769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.725769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.725769 (E_RNA) where: Base-Base interactions energy: -152.412 where: short stacking energy: -88.481 Base-Backbone interact. energy: -2.046 local terms energy: -188.267607 where: bonds (distance) C4'-P energy: -56.732 bonds (distance) P-C4' energy: -57.774 flat angles C4'-P-C4' energy: -38.682 flat angles P-C4'-P energy: -28.711 tors. eta vs tors. theta energy: -6.369 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: 10, replica: 7 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -255.205267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.205267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.205267 (E_RNA) where: Base-Base interactions energy: -75.294 where: short stacking energy: -65.595 Base-Backbone interact. energy: -1.588 local terms energy: -178.323685 where: bonds (distance) C4'-P energy: -51.199 bonds (distance) P-C4' energy: -55.197 flat angles C4'-P-C4' energy: -41.944 flat angles P-C4'-P energy: -35.395 tors. eta vs tors. theta energy: 5.412 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: 1, replica: 9 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1029.841103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.841103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.841103 (E_RNA) where: Base-Base interactions energy: -706.459 where: short stacking energy: -291.821 Base-Backbone interact. energy: -3.599 local terms energy: -319.783105 where: bonds (distance) C4'-P energy: -57.202 bonds (distance) P-C4' energy: -68.741 flat angles C4'-P-C4' energy: -57.075 flat angles P-C4'-P energy: -48.130 tors. eta vs tors. theta energy: -88.635 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: 2, replica: 6 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -990.856575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.856575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.856575 (E_RNA) where: Base-Base interactions energy: -669.182 where: short stacking energy: -307.503 Base-Backbone interact. energy: -0.688 local terms energy: -320.986808 where: bonds (distance) C4'-P energy: -52.364 bonds (distance) P-C4' energy: -56.487 flat angles C4'-P-C4' energy: -67.619 flat angles P-C4'-P energy: -46.744 tors. eta vs tors. theta energy: -97.773 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: 3, replica: 1 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -913.064103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.064103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.064103 (E_RNA) where: Base-Base interactions energy: -611.813 where: short stacking energy: -293.612 Base-Backbone interact. energy: -1.198 local terms energy: -300.052863 where: bonds (distance) C4'-P energy: -62.026 bonds (distance) P-C4' energy: -50.317 flat angles C4'-P-C4' energy: -69.317 flat angles P-C4'-P energy: -46.556 tors. eta vs tors. theta energy: -71.838 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: 4, replica: 8 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -883.293529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.293529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.293529 (E_RNA) where: Base-Base interactions energy: -576.094 where: short stacking energy: -248.665 Base-Backbone interact. energy: -1.046 local terms energy: -306.153335 where: bonds (distance) C4'-P energy: -66.580 bonds (distance) P-C4' energy: -69.669 flat angles C4'-P-C4' energy: -62.489 flat angles P-C4'-P energy: -42.584 tors. eta vs tors. theta energy: -64.831 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: 5, replica: 3 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -714.567481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.567481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.567481 (E_RNA) where: Base-Base interactions energy: -470.208 where: short stacking energy: -236.808 Base-Backbone interact. energy: 1.587 local terms energy: -245.946562 where: bonds (distance) C4'-P energy: -53.562 bonds (distance) P-C4' energy: -50.457 flat angles C4'-P-C4' energy: -58.064 flat angles P-C4'-P energy: -29.379 tors. eta vs tors. theta energy: -54.485 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: 6, replica: 10 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -595.299323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.299323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.299323 (E_RNA) where: Base-Base interactions energy: -385.320 where: short stacking energy: -178.386 Base-Backbone interact. energy: -0.986 local terms energy: -208.993044 where: bonds (distance) C4'-P energy: -59.041 bonds (distance) P-C4' energy: -50.556 flat angles C4'-P-C4' energy: -49.334 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -25.105 Dist. restrs. and SS energy: 0.000 (S_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: 330 Temperature: 1.200000 Total energy: -536.526574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.526574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.526574 (E_RNA) where: Base-Base interactions energy: -316.134 where: short stacking energy: -177.151 Base-Backbone interact. energy: 0.690 local terms energy: -221.082799 where: bonds (distance) C4'-P energy: -55.605 bonds (distance) P-C4' energy: -49.098 flat angles C4'-P-C4' energy: -45.123 flat angles P-C4'-P energy: -40.649 tors. eta vs tors. theta energy: -30.608 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: 8, replica: 5 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -486.413645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.413645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.413645 (E_RNA) where: Base-Base interactions energy: -258.094 where: short stacking energy: -132.062 Base-Backbone interact. energy: -2.630 local terms energy: -225.689695 where: bonds (distance) C4'-P energy: -56.287 bonds (distance) P-C4' energy: -57.073 flat angles C4'-P-C4' energy: -56.559 flat angles P-C4'-P energy: -32.835 tors. eta vs tors. theta energy: -22.935 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: 9, replica: 2 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -369.314078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.314078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.314078 (E_RNA) where: Base-Base interactions energy: -193.026 where: short stacking energy: -121.044 Base-Backbone interact. energy: 0.912 local terms energy: -177.200631 where: bonds (distance) C4'-P energy: -46.507 bonds (distance) P-C4' energy: -45.673 flat angles C4'-P-C4' energy: -50.298 flat angles P-C4'-P energy: -34.402 tors. eta vs tors. theta energy: -0.321 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: 10, replica: 7 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -260.986490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.986490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.986490 (E_RNA) where: Base-Base interactions energy: -101.098 where: short stacking energy: -72.055 Base-Backbone interact. energy: 3.051 local terms energy: -162.938773 where: bonds (distance) C4'-P energy: -39.144 bonds (distance) P-C4' energy: -55.043 flat angles C4'-P-C4' energy: -47.873 flat angles P-C4'-P energy: -29.280 tors. eta vs tors. theta energy: 8.400 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: 9 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1007.553733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.553733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.553733 (E_RNA) where: Base-Base interactions energy: -679.346 where: short stacking energy: -277.133 Base-Backbone interact. energy: -0.746 local terms energy: -327.462227 where: bonds (distance) C4'-P energy: -70.249 bonds (distance) P-C4' energy: -57.845 flat angles C4'-P-C4' energy: -68.401 flat angles P-C4'-P energy: -50.917 tors. eta vs tors. theta energy: -80.049 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: 2, replica: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -991.016442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.016442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.016442 (E_RNA) where: Base-Base interactions energy: -659.490 where: short stacking energy: -310.557 Base-Backbone interact. energy: 2.224 local terms energy: -333.750245 where: bonds (distance) C4'-P energy: -57.857 bonds (distance) P-C4' energy: -63.606 flat angles C4'-P-C4' energy: -70.233 flat angles P-C4'-P energy: -45.199 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: 3, replica: 1 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -920.352710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.352710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.352710 (E_RNA) where: Base-Base interactions energy: -615.039 where: short stacking energy: -289.070 Base-Backbone interact. energy: -1.699 local terms energy: -303.613902 where: bonds (distance) C4'-P energy: -51.535 bonds (distance) P-C4' energy: -55.207 flat angles C4'-P-C4' energy: -69.408 flat angles P-C4'-P energy: -42.502 tors. eta vs tors. theta energy: -84.962 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: 4, replica: 8 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -883.964229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.964229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.964229 (E_RNA) where: Base-Base interactions energy: -593.818 where: short stacking energy: -246.468 Base-Backbone interact. energy: -1.960 local terms energy: -288.185730 where: bonds (distance) C4'-P energy: -59.921 bonds (distance) P-C4' energy: -53.935 flat angles C4'-P-C4' energy: -65.473 flat angles P-C4'-P energy: -46.231 tors. eta vs tors. theta energy: -62.626 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: 5, replica: 3 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -727.030282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.030282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.030282 (E_RNA) where: Base-Base interactions energy: -481.263 where: short stacking energy: -236.498 Base-Backbone interact. energy: -1.113 local terms energy: -244.654687 where: bonds (distance) C4'-P energy: -54.200 bonds (distance) P-C4' energy: -48.926 flat angles C4'-P-C4' energy: -68.921 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -46.124 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: 4 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -629.674259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.674259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.674259 (E_RNA) where: Base-Base interactions energy: -373.491 where: short stacking energy: -190.328 Base-Backbone interact. energy: -0.999 local terms energy: -255.184081 where: bonds (distance) C4'-P energy: -59.914 bonds (distance) P-C4' energy: -46.552 flat angles C4'-P-C4' energy: -59.149 flat angles P-C4'-P energy: -45.256 tors. eta vs tors. theta energy: -44.313 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: 10 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -560.388787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.388787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.388787 (E_RNA) where: Base-Base interactions energy: -331.964 where: short stacking energy: -159.662 Base-Backbone interact. energy: 0.947 local terms energy: -229.371953 where: bonds (distance) C4'-P energy: -38.163 bonds (distance) P-C4' energy: -57.376 flat angles C4'-P-C4' energy: -61.203 flat angles P-C4'-P energy: -38.253 tors. eta vs tors. theta energy: -34.378 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: 5 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -511.281529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.281529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.281529 (E_RNA) where: Base-Base interactions energy: -295.543 where: short stacking energy: -172.224 Base-Backbone interact. energy: 0.026 local terms energy: -215.764463 where: bonds (distance) C4'-P energy: -40.659 bonds (distance) P-C4' energy: -60.885 flat angles C4'-P-C4' energy: -51.521 flat angles P-C4'-P energy: -32.199 tors. eta vs tors. theta energy: -30.501 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: 2 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -384.405174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.405174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.405174 (E_RNA) where: Base-Base interactions energy: -185.562 where: short stacking energy: -111.926 Base-Backbone interact. energy: 1.447 local terms energy: -200.290565 where: bonds (distance) C4'-P energy: -58.499 bonds (distance) P-C4' energy: -52.471 flat angles C4'-P-C4' energy: -48.690 flat angles P-C4'-P energy: -34.238 tors. eta vs tors. theta energy: -6.392 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: 10, replica: 7 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -264.896357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.896357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.896357 (E_RNA) where: Base-Base interactions energy: -82.810 where: short stacking energy: -79.262 Base-Backbone interact. energy: 4.319 local terms energy: -186.405738 where: bonds (distance) C4'-P energy: -58.337 bonds (distance) P-C4' energy: -54.093 flat angles C4'-P-C4' energy: -41.550 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -6.201 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: 1, replica: 9 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1017.467294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.467294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.467294 (E_RNA) where: Base-Base interactions energy: -702.678 where: short stacking energy: -269.550 Base-Backbone interact. energy: -0.794 local terms energy: -313.995212 where: bonds (distance) C4'-P energy: -56.124 bonds (distance) P-C4' energy: -61.486 flat angles C4'-P-C4' energy: -70.786 flat angles P-C4'-P energy: -48.565 tors. eta vs tors. theta energy: -77.035 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: 2, replica: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -974.789694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.789694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.789694 (E_RNA) where: Base-Base interactions energy: -643.177 where: short stacking energy: -290.745 Base-Backbone interact. energy: -0.932 local terms energy: -330.680232 where: bonds (distance) C4'-P energy: -60.331 bonds (distance) P-C4' energy: -65.194 flat angles C4'-P-C4' energy: -68.717 flat angles P-C4'-P energy: -49.850 tors. eta vs tors. theta energy: -86.589 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: 1 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -934.350408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.350408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.350408 (E_RNA) where: Base-Base interactions energy: -631.419 where: short stacking energy: -297.026 Base-Backbone interact. energy: -1.893 local terms energy: -301.038309 where: bonds (distance) C4'-P energy: -50.362 bonds (distance) P-C4' energy: -55.272 flat angles C4'-P-C4' energy: -71.263 flat angles P-C4'-P energy: -47.109 tors. eta vs tors. theta energy: -77.032 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: 4, replica: 8 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -901.999605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.999605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.999605 (E_RNA) where: Base-Base interactions energy: -610.683 where: short stacking energy: -261.891 Base-Backbone interact. energy: -1.662 local terms energy: -289.653888 where: bonds (distance) C4'-P energy: -62.682 bonds (distance) P-C4' energy: -62.828 flat angles C4'-P-C4' energy: -54.536 flat angles P-C4'-P energy: -41.730 tors. eta vs tors. theta energy: -67.878 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: 3 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -772.905559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.905559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.905559 (E_RNA) where: Base-Base interactions energy: -486.553 where: short stacking energy: -242.247 Base-Backbone interact. energy: -0.256 local terms energy: -286.096499 where: bonds (distance) C4'-P energy: -46.747 bonds (distance) P-C4' energy: -63.633 flat angles C4'-P-C4' energy: -66.045 flat angles P-C4'-P energy: -46.728 tors. eta vs tors. theta energy: -62.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -687.044335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.044335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.044335 (E_RNA) where: Base-Base interactions energy: -440.240 where: short stacking energy: -209.344 Base-Backbone interact. energy: -0.519 local terms energy: -246.284447 where: bonds (distance) C4'-P energy: -54.933 bonds (distance) P-C4' energy: -45.236 flat angles C4'-P-C4' energy: -54.301 flat angles P-C4'-P energy: -43.815 tors. eta vs tors. theta energy: -48.000 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: 7, replica: 10 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -554.654888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.654888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.654888 (E_RNA) where: Base-Base interactions energy: -309.362 where: short stacking energy: -155.936 Base-Backbone interact. energy: -0.664 local terms energy: -244.628765 where: bonds (distance) C4'-P energy: -59.450 bonds (distance) P-C4' energy: -67.650 flat angles C4'-P-C4' energy: -55.545 flat angles P-C4'-P energy: -33.671 tors. eta vs tors. theta energy: -28.313 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: 8, replica: 5 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -463.399425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.399425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.399425 (E_RNA) where: Base-Base interactions energy: -276.545 where: short stacking energy: -154.384 Base-Backbone interact. energy: 4.346 local terms energy: -191.200310 where: bonds (distance) C4'-P energy: -45.088 bonds (distance) P-C4' energy: -53.338 flat angles C4'-P-C4' energy: -45.977 flat angles P-C4'-P energy: -29.196 tors. eta vs tors. theta energy: -17.602 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: 9, replica: 2 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -394.169104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.169104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.169104 (E_RNA) where: Base-Base interactions energy: -213.295 where: short stacking energy: -108.898 Base-Backbone interact. energy: 4.916 local terms energy: -185.789387 where: bonds (distance) C4'-P energy: -49.618 bonds (distance) P-C4' energy: -61.586 flat angles C4'-P-C4' energy: -49.075 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -0.395 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: 10, replica: 7 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -285.450622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.450622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.450622 (E_RNA) where: Base-Base interactions energy: -109.607 where: short stacking energy: -91.281 Base-Backbone interact. energy: -1.280 local terms energy: -174.563328 where: bonds (distance) C4'-P energy: -56.887 bonds (distance) P-C4' energy: -48.375 flat angles C4'-P-C4' energy: -49.811 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: 4.867 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: 1, replica: 9 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1024.460861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.460861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.460861 (E_RNA) where: Base-Base interactions energy: -720.640 where: short stacking energy: -286.104 Base-Backbone interact. energy: -1.750 local terms energy: -302.071167 where: bonds (distance) C4'-P energy: -65.449 bonds (distance) P-C4' energy: -60.158 flat angles C4'-P-C4' energy: -59.644 flat angles P-C4'-P energy: -45.544 tors. eta vs tors. theta energy: -71.276 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: 2, replica: 1 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -966.809782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.809782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.809782 (E_RNA) where: Base-Base interactions energy: -647.904 where: short stacking energy: -311.497 Base-Backbone interact. energy: -0.442 local terms energy: -318.464112 where: bonds (distance) C4'-P energy: -52.907 bonds (distance) P-C4' energy: -66.777 flat angles C4'-P-C4' energy: -69.254 flat angles P-C4'-P energy: -46.554 tors. eta vs tors. theta energy: -82.973 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: 3, replica: 6 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -965.354063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.354063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.354063 (E_RNA) where: Base-Base interactions energy: -646.608 where: short stacking energy: -291.027 Base-Backbone interact. energy: -2.860 local terms energy: -315.885663 where: bonds (distance) C4'-P energy: -56.612 bonds (distance) P-C4' energy: -53.589 flat angles C4'-P-C4' energy: -67.633 flat angles P-C4'-P energy: -49.687 tors. eta vs tors. theta energy: -88.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -885.606770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.606770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.606770 (E_RNA) where: Base-Base interactions energy: -594.299 where: short stacking energy: -259.939 Base-Backbone interact. energy: -0.841 local terms energy: -290.465988 where: bonds (distance) C4'-P energy: -43.202 bonds (distance) P-C4' energy: -58.842 flat angles C4'-P-C4' energy: -66.821 flat angles P-C4'-P energy: -46.862 tors. eta vs tors. theta energy: -74.739 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: 5, replica: 3 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -743.728331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.728331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.728331 (E_RNA) where: Base-Base interactions energy: -483.945 where: short stacking energy: -232.495 Base-Backbone interact. energy: -0.539 local terms energy: -259.243816 where: bonds (distance) C4'-P energy: -54.526 bonds (distance) P-C4' energy: -60.193 flat angles C4'-P-C4' energy: -60.690 flat angles P-C4'-P energy: -29.582 tors. eta vs tors. theta energy: -54.252 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: 4 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -711.097801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.097801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.097801 (E_RNA) where: Base-Base interactions energy: -471.045 where: short stacking energy: -223.378 Base-Backbone interact. energy: -0.523 local terms energy: -239.529642 where: bonds (distance) C4'-P energy: -52.551 bonds (distance) P-C4' energy: -52.787 flat angles C4'-P-C4' energy: -54.448 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -54.602 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: 333 Temperature: 1.200000 Total energy: -576.360075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.360075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.360075 (E_RNA) where: Base-Base interactions energy: -341.170 where: short stacking energy: -150.273 Base-Backbone interact. energy: -0.416 local terms energy: -234.774351 where: bonds (distance) C4'-P energy: -60.927 bonds (distance) P-C4' energy: -52.981 flat angles C4'-P-C4' energy: -60.554 flat angles P-C4'-P energy: -41.950 tors. eta vs tors. theta energy: -18.361 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: 8, replica: 5 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -478.881327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.881327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.881327 (E_RNA) where: Base-Base interactions energy: -265.624 where: short stacking energy: -117.914 Base-Backbone interact. energy: -0.648 local terms energy: -212.609169 where: bonds (distance) C4'-P energy: -49.180 bonds (distance) P-C4' energy: -53.558 flat angles C4'-P-C4' energy: -58.234 flat angles P-C4'-P energy: -37.412 tors. eta vs tors. theta energy: -14.225 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: 9, replica: 2 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -405.530412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.530412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.530412 (E_RNA) where: Base-Base interactions energy: -208.538 where: short stacking energy: -127.469 Base-Backbone interact. energy: 0.435 local terms energy: -197.427312 where: bonds (distance) C4'-P energy: -41.630 bonds (distance) P-C4' energy: -53.954 flat angles C4'-P-C4' energy: -57.890 flat angles P-C4'-P energy: -28.979 tors. eta vs tors. theta energy: -14.974 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: 7 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -263.514576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.514576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.514576 (E_RNA) where: Base-Base interactions energy: -109.324 where: short stacking energy: -93.637 Base-Backbone interact. energy: -2.110 local terms energy: -152.081356 where: bonds (distance) C4'-P energy: -52.822 bonds (distance) P-C4' energy: -44.483 flat angles C4'-P-C4' energy: -48.008 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: 4.721 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: 1, replica: 9 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1018.754203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.754203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.754203 (E_RNA) where: Base-Base interactions energy: -708.815 where: short stacking energy: -279.718 Base-Backbone interact. energy: -1.966 local terms energy: -307.972683 where: bonds (distance) C4'-P energy: -55.898 bonds (distance) P-C4' energy: -68.475 flat angles C4'-P-C4' energy: -61.176 flat angles P-C4'-P energy: -48.536 tors. eta vs tors. theta energy: -73.888 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: 1 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -935.212308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.212308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.212308 (E_RNA) where: Base-Base interactions energy: -635.842 where: short stacking energy: -282.769 Base-Backbone interact. energy: -1.955 local terms energy: -297.414778 where: bonds (distance) C4'-P energy: -56.746 bonds (distance) P-C4' energy: -54.890 flat angles C4'-P-C4' energy: -66.069 flat angles P-C4'-P energy: -46.644 tors. eta vs tors. theta energy: -73.066 Dist. restrs. and SS energy: 0.000 (S_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: 334 Temperature: 1.000000 Total energy: -973.097284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.097284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.097284 (E_RNA) where: Base-Base interactions energy: -651.846 where: short stacking energy: -301.878 Base-Backbone interact. energy: -1.965 local terms energy: -319.286587 where: bonds (distance) C4'-P energy: -59.017 bonds (distance) P-C4' energy: -57.421 flat angles C4'-P-C4' energy: -66.851 flat angles P-C4'-P energy: -41.647 tors. eta vs tors. theta energy: -94.351 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: 4, replica: 8 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -896.649630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.649630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.649630 (E_RNA) where: Base-Base interactions energy: -598.939 where: short stacking energy: -250.225 Base-Backbone interact. energy: -2.846 local terms energy: -294.864826 where: bonds (distance) C4'-P energy: -58.138 bonds (distance) P-C4' energy: -63.556 flat angles C4'-P-C4' energy: -64.070 flat angles P-C4'-P energy: -42.435 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: 5, replica: 3 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -714.186898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.186898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.186898 (E_RNA) where: Base-Base interactions energy: -453.413 where: short stacking energy: -206.982 Base-Backbone interact. energy: -4.155 local terms energy: -256.619118 where: bonds (distance) C4'-P energy: -41.593 bonds (distance) P-C4' energy: -67.659 flat angles C4'-P-C4' energy: -59.100 flat angles P-C4'-P energy: -41.435 tors. eta vs tors. theta energy: -46.832 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: 6, replica: 4 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -697.608776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.608776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.608776 (E_RNA) where: Base-Base interactions energy: -443.524 where: short stacking energy: -208.851 Base-Backbone interact. energy: -1.400 local terms energy: -252.684993 where: bonds (distance) C4'-P energy: -40.448 bonds (distance) P-C4' energy: -63.277 flat angles C4'-P-C4' energy: -68.398 flat angles P-C4'-P energy: -33.000 tors. eta vs tors. theta energy: -47.562 Dist. restrs. and SS energy: 0.000 (S_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: 334 Temperature: 1.200000 Total energy: -523.433756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.433756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.433756 (E_RNA) where: Base-Base interactions energy: -306.813 where: short stacking energy: -145.844 Base-Backbone interact. energy: -0.422 local terms energy: -216.198673 where: bonds (distance) C4'-P energy: -51.209 bonds (distance) P-C4' energy: -47.870 flat angles C4'-P-C4' energy: -56.898 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -35.125 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: 8, replica: 5 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -456.443092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.443092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.443092 (E_RNA) where: Base-Base interactions energy: -263.632 where: short stacking energy: -120.171 Base-Backbone interact. energy: -2.050 local terms energy: -190.760477 where: bonds (distance) C4'-P energy: -54.229 bonds (distance) P-C4' energy: -46.390 flat angles C4'-P-C4' energy: -44.095 flat angles P-C4'-P energy: -34.907 tors. eta vs tors. theta energy: -11.140 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: 2 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -409.583000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.583000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.583000 (E_RNA) where: Base-Base interactions energy: -227.970 where: short stacking energy: -130.371 Base-Backbone interact. energy: 2.863 local terms energy: -184.476325 where: bonds (distance) C4'-P energy: -45.496 bonds (distance) P-C4' energy: -49.864 flat angles C4'-P-C4' energy: -47.391 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -16.840 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: 10, replica: 7 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -256.897257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.897257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.897257 (E_RNA) where: Base-Base interactions energy: -111.120 where: short stacking energy: -74.135 Base-Backbone interact. energy: -0.695 local terms energy: -145.082435 where: bonds (distance) C4'-P energy: -45.784 bonds (distance) P-C4' energy: -50.600 flat angles C4'-P-C4' energy: -41.869 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: 11.004 Dist. restrs. and SS energy: 0.000 (S_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: 335 Temperature: 0.900000 Total energy: -1003.932530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.932530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.932530 (E_RNA) where: Base-Base interactions energy: -690.508 where: short stacking energy: -281.948 Base-Backbone interact. energy: -1.571 local terms energy: -311.853623 where: bonds (distance) C4'-P energy: -65.538 bonds (distance) P-C4' energy: -55.334 flat angles C4'-P-C4' energy: -68.453 flat angles P-C4'-P energy: -45.885 tors. eta vs tors. theta energy: -76.642 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: 2, replica: 6 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -973.603673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.603673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.603673 (E_RNA) where: Base-Base interactions energy: -640.901 where: short stacking energy: -292.460 Base-Backbone interact. energy: -2.567 local terms energy: -330.136153 where: bonds (distance) C4'-P energy: -60.417 bonds (distance) P-C4' energy: -63.260 flat angles C4'-P-C4' energy: -69.539 flat angles P-C4'-P energy: -48.596 tors. eta vs tors. theta energy: -88.324 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: 3, replica: 1 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -925.720683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.720683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.720683 (E_RNA) where: Base-Base interactions energy: -629.129 where: short stacking energy: -286.210 Base-Backbone interact. energy: -0.968 local terms energy: -295.623037 where: bonds (distance) C4'-P energy: -50.739 bonds (distance) P-C4' energy: -54.472 flat angles C4'-P-C4' energy: -72.941 flat angles P-C4'-P energy: -45.295 tors. eta vs tors. theta energy: -72.176 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: 8 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -860.345678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.345678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.345678 (E_RNA) where: Base-Base interactions energy: -596.001 where: short stacking energy: -255.723 Base-Backbone interact. energy: -0.794 local terms energy: -263.549886 where: bonds (distance) C4'-P energy: -49.865 bonds (distance) P-C4' energy: -48.696 flat angles C4'-P-C4' energy: -62.117 flat angles P-C4'-P energy: -40.781 tors. eta vs tors. theta energy: -62.090 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: 3 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -741.592038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.592038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.592038 (E_RNA) where: Base-Base interactions energy: -477.121 where: short stacking energy: -215.805 Base-Backbone interact. energy: 0.270 local terms energy: -264.741113 where: bonds (distance) C4'-P energy: -58.317 bonds (distance) P-C4' energy: -58.593 flat angles C4'-P-C4' energy: -60.404 flat angles P-C4'-P energy: -42.570 tors. eta vs tors. theta energy: -44.857 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: 6, replica: 4 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -676.824398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.824398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.824398 (E_RNA) where: Base-Base interactions energy: -424.400 where: short stacking energy: -206.514 Base-Backbone interact. energy: 0.804 local terms energy: -253.228571 where: bonds (distance) C4'-P energy: -58.650 bonds (distance) P-C4' energy: -51.941 flat angles C4'-P-C4' energy: -60.285 flat angles P-C4'-P energy: -35.703 tors. eta vs tors. theta energy: -46.651 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: 7, replica: 10 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -525.710047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.710047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.710047 (E_RNA) where: Base-Base interactions energy: -309.737 where: short stacking energy: -170.849 Base-Backbone interact. energy: -1.236 local terms energy: -214.736803 where: bonds (distance) C4'-P energy: -53.770 bonds (distance) P-C4' energy: -55.057 flat angles C4'-P-C4' energy: -50.914 flat angles P-C4'-P energy: -33.708 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: 8, replica: 5 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -463.113008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.113008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.113008 (E_RNA) where: Base-Base interactions energy: -245.513 where: short stacking energy: -117.132 Base-Backbone interact. energy: -0.282 local terms energy: -217.317797 where: bonds (distance) C4'-P energy: -50.301 bonds (distance) P-C4' energy: -55.970 flat angles C4'-P-C4' energy: -55.971 flat angles P-C4'-P energy: -35.246 tors. eta vs tors. theta energy: -19.830 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: 9, replica: 2 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -361.092405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.092405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.092405 (E_RNA) where: Base-Base interactions energy: -190.851 where: short stacking energy: -90.016 Base-Backbone interact. energy: -1.073 local terms energy: -169.168945 where: bonds (distance) C4'-P energy: -51.641 bonds (distance) P-C4' energy: -58.947 flat angles C4'-P-C4' energy: -43.688 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: 1.103 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: 10, replica: 7 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -256.067644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.067644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.067644 (E_RNA) where: Base-Base interactions energy: -101.432 where: short stacking energy: -86.282 Base-Backbone interact. energy: 1.471 local terms energy: -156.106985 where: bonds (distance) C4'-P energy: -41.959 bonds (distance) P-C4' energy: -50.225 flat angles C4'-P-C4' energy: -52.097 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: 2.876 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: 1, replica: 9 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1011.076542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.076542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.076542 (E_RNA) where: Base-Base interactions energy: -691.115 where: short stacking energy: -287.665 Base-Backbone interact. energy: -1.258 local terms energy: -318.703130 where: bonds (distance) C4'-P energy: -60.966 bonds (distance) P-C4' energy: -55.948 flat angles C4'-P-C4' energy: -64.983 flat angles P-C4'-P energy: -60.878 tors. eta vs tors. theta energy: -75.929 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: 2, replica: 6 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -976.315660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.315660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.315660 (E_RNA) where: Base-Base interactions energy: -660.573 where: short stacking energy: -298.738 Base-Backbone interact. energy: -1.474 local terms energy: -314.268599 where: bonds (distance) C4'-P energy: -52.760 bonds (distance) P-C4' energy: -64.469 flat angles C4'-P-C4' energy: -63.931 flat angles P-C4'-P energy: -40.042 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: 3, replica: 1 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -932.784078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.784078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.784078 (E_RNA) where: Base-Base interactions energy: -623.806 where: short stacking energy: -282.363 Base-Backbone interact. energy: -0.955 local terms energy: -308.022861 where: bonds (distance) C4'-P energy: -52.024 bonds (distance) P-C4' energy: -64.077 flat angles C4'-P-C4' energy: -67.476 flat angles P-C4'-P energy: -40.554 tors. eta vs tors. theta energy: -83.892 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: 4, replica: 8 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -857.978965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.978965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.978965 (E_RNA) where: Base-Base interactions energy: -574.985 where: short stacking energy: -246.985 Base-Backbone interact. energy: 0.100 local terms energy: -283.093909 where: bonds (distance) C4'-P energy: -57.291 bonds (distance) P-C4' energy: -67.783 flat angles C4'-P-C4' energy: -56.879 flat angles P-C4'-P energy: -34.308 tors. eta vs tors. theta energy: -66.833 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: 5, replica: 3 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -734.771603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.771603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.771603 (E_RNA) where: Base-Base interactions energy: -501.966 where: short stacking energy: -214.095 Base-Backbone interact. energy: -1.402 local terms energy: -231.404034 where: bonds (distance) C4'-P energy: -53.534 bonds (distance) P-C4' energy: -47.096 flat angles C4'-P-C4' energy: -57.802 flat angles P-C4'-P energy: -35.426 tors. eta vs tors. theta energy: -37.546 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: 4 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -666.959894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.959894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.959894 (E_RNA) where: Base-Base interactions energy: -429.867 where: short stacking energy: -213.976 Base-Backbone interact. energy: 0.152 local terms energy: -237.244812 where: bonds (distance) C4'-P energy: -54.973 bonds (distance) P-C4' energy: -54.346 flat angles C4'-P-C4' energy: -55.265 flat angles P-C4'-P energy: -31.694 tors. eta vs tors. theta energy: -40.966 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: 7, replica: 5 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -460.026089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.026089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.026089 (E_RNA) where: Base-Base interactions energy: -241.015 where: short stacking energy: -129.959 Base-Backbone interact. energy: -0.840 local terms energy: -218.171088 where: bonds (distance) C4'-P energy: -55.705 bonds (distance) P-C4' energy: -58.918 flat angles C4'-P-C4' energy: -56.348 flat angles P-C4'-P energy: -35.435 tors. eta vs tors. theta energy: -11.765 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: 8, replica: 10 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -477.827330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.827330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.827330 (E_RNA) where: Base-Base interactions energy: -285.879 where: short stacking energy: -145.973 Base-Backbone interact. energy: -1.874 local terms energy: -190.074733 where: bonds (distance) C4'-P energy: -40.736 bonds (distance) P-C4' energy: -54.644 flat angles C4'-P-C4' energy: -53.973 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -19.916 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: 9, replica: 2 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -380.707690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.707690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.707690 (E_RNA) where: Base-Base interactions energy: -195.895 where: short stacking energy: -108.551 Base-Backbone interact. energy: -0.030 local terms energy: -184.782369 where: bonds (distance) C4'-P energy: -45.398 bonds (distance) P-C4' energy: -61.192 flat angles C4'-P-C4' energy: -45.576 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -10.849 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: 10, replica: 7 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -256.624148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.624148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.624148 (E_RNA) where: Base-Base interactions energy: -109.021 where: short stacking energy: -70.395 Base-Backbone interact. energy: 2.070 local terms energy: -149.673761 where: bonds (distance) C4'-P energy: -47.862 bonds (distance) P-C4' energy: -52.347 flat angles C4'-P-C4' energy: -38.490 flat angles P-C4'-P energy: -30.525 tors. eta vs tors. theta energy: 19.549 Dist. restrs. and SS energy: 0.000 (S_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: 337 Temperature: 0.900000 Total energy: -999.757476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.757476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.757476 (E_RNA) where: Base-Base interactions energy: -679.389 where: short stacking energy: -280.809 Base-Backbone interact. energy: -1.781 local terms energy: -318.588134 where: bonds (distance) C4'-P energy: -60.293 bonds (distance) P-C4' energy: -62.039 flat angles C4'-P-C4' energy: -71.273 flat angles P-C4'-P energy: -44.940 tors. eta vs tors. theta energy: -80.044 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: 6 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -994.885557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.885557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.885557 (E_RNA) where: Base-Base interactions energy: -670.394 where: short stacking energy: -309.192 Base-Backbone interact. energy: 0.192 local terms energy: -324.683828 where: bonds (distance) C4'-P energy: -66.685 bonds (distance) P-C4' energy: -56.729 flat angles C4'-P-C4' energy: -65.634 flat angles P-C4'-P energy: -44.870 tors. eta vs tors. theta energy: -90.766 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: 3, replica: 1 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -934.084751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.084751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.084751 (E_RNA) where: Base-Base interactions energy: -617.880 where: short stacking energy: -287.215 Base-Backbone interact. energy: -1.189 local terms energy: -315.015767 where: bonds (distance) C4'-P energy: -58.522 bonds (distance) P-C4' energy: -62.407 flat angles C4'-P-C4' energy: -67.872 flat angles P-C4'-P energy: -49.368 tors. eta vs tors. theta energy: -76.846 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: 8 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -883.806892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.806892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.806892 (E_RNA) where: Base-Base interactions energy: -597.411 where: short stacking energy: -250.352 Base-Backbone interact. energy: -2.609 local terms energy: -283.786728 where: bonds (distance) C4'-P energy: -59.371 bonds (distance) P-C4' energy: -62.370 flat angles C4'-P-C4' energy: -59.703 flat angles P-C4'-P energy: -42.696 tors. eta vs tors. theta energy: -59.646 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: 5, replica: 3 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -754.342538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.342538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.342538 (E_RNA) where: Base-Base interactions energy: -474.555 where: short stacking energy: -228.183 Base-Backbone interact. energy: -0.989 local terms energy: -278.798729 where: bonds (distance) C4'-P energy: -62.581 bonds (distance) P-C4' energy: -53.759 flat angles C4'-P-C4' energy: -63.596 flat angles P-C4'-P energy: -32.877 tors. eta vs tors. theta energy: -65.985 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: 6, replica: 4 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -694.291948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.291948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.291948 (E_RNA) where: Base-Base interactions energy: -450.913 where: short stacking energy: -204.986 Base-Backbone interact. energy: -2.142 local terms energy: -241.237689 where: bonds (distance) C4'-P energy: -64.098 bonds (distance) P-C4' energy: -54.774 flat angles C4'-P-C4' energy: -50.288 flat angles P-C4'-P energy: -31.497 tors. eta vs tors. theta energy: -40.580 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: 7, replica: 5 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -487.850663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.850663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.850663 (E_RNA) where: Base-Base interactions energy: -257.615 where: short stacking energy: -130.043 Base-Backbone interact. energy: -2.796 local terms energy: -227.439468 where: bonds (distance) C4'-P energy: -50.582 bonds (distance) P-C4' energy: -63.276 flat angles C4'-P-C4' energy: -62.243 flat angles P-C4'-P energy: -36.532 tors. eta vs tors. theta energy: -14.807 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: 8, replica: 10 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -487.885271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.885271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.885271 (E_RNA) where: Base-Base interactions energy: -259.971 where: short stacking energy: -140.552 Base-Backbone interact. energy: -1.314 local terms energy: -226.601071 where: bonds (distance) C4'-P energy: -53.798 bonds (distance) P-C4' energy: -58.033 flat angles C4'-P-C4' energy: -58.846 flat angles P-C4'-P energy: -34.569 tors. eta vs tors. theta energy: -21.356 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: 9, replica: 2 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -365.560592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.560592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.560592 (E_RNA) where: Base-Base interactions energy: -189.167 where: short stacking energy: -91.671 Base-Backbone interact. energy: -1.682 local terms energy: -174.712224 where: bonds (distance) C4'-P energy: -56.649 bonds (distance) P-C4' energy: -46.766 flat angles C4'-P-C4' energy: -46.284 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -3.033 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: 10, replica: 7 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -266.633556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.633556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.633556 (E_RNA) where: Base-Base interactions energy: -86.754 where: short stacking energy: -69.552 Base-Backbone interact. energy: -1.523 local terms energy: -178.357314 where: bonds (distance) C4'-P energy: -57.731 bonds (distance) P-C4' energy: -57.556 flat angles C4'-P-C4' energy: -52.862 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: 9.196 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: 1, replica: 6 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1010.989337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.989337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.989337 (E_RNA) where: Base-Base interactions energy: -679.814 where: short stacking energy: -320.217 Base-Backbone interact. energy: -1.282 local terms energy: -329.893171 where: bonds (distance) C4'-P energy: -55.817 bonds (distance) P-C4' energy: -51.918 flat angles C4'-P-C4' energy: -75.985 flat angles P-C4'-P energy: -45.091 tors. eta vs tors. theta energy: -101.082 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: 2, replica: 9 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -980.138542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.138542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.138542 (E_RNA) where: Base-Base interactions energy: -694.791 where: short stacking energy: -281.399 Base-Backbone interact. energy: -0.831 local terms energy: -284.516301 where: bonds (distance) C4'-P energy: -34.516 bonds (distance) P-C4' energy: -58.707 flat angles C4'-P-C4' energy: -66.613 flat angles P-C4'-P energy: -46.947 tors. eta vs tors. theta energy: -77.732 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: 3, replica: 1 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -943.273191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.273191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.273191 (E_RNA) where: Base-Base interactions energy: -635.334 where: short stacking energy: -296.497 Base-Backbone interact. energy: -1.596 local terms energy: -306.343820 where: bonds (distance) C4'-P energy: -55.991 bonds (distance) P-C4' energy: -59.838 flat angles C4'-P-C4' energy: -59.354 flat angles P-C4'-P energy: -43.066 tors. eta vs tors. theta energy: -88.096 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: 4, replica: 8 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -888.860774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.860774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.860774 (E_RNA) where: Base-Base interactions energy: -616.628 where: short stacking energy: -250.697 Base-Backbone interact. energy: -1.135 local terms energy: -271.097897 where: bonds (distance) C4'-P energy: -51.122 bonds (distance) P-C4' energy: -59.681 flat angles C4'-P-C4' energy: -63.726 flat angles P-C4'-P energy: -37.431 tors. eta vs tors. theta energy: -59.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -737.340798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.340798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.340798 (E_RNA) where: Base-Base interactions energy: -476.916 where: short stacking energy: -208.915 Base-Backbone interact. energy: -1.549 local terms energy: -258.875115 where: bonds (distance) C4'-P energy: -61.745 bonds (distance) P-C4' energy: -60.815 flat angles C4'-P-C4' energy: -55.380 flat angles P-C4'-P energy: -33.601 tors. eta vs tors. theta energy: -47.333 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: 6, replica: 4 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -704.088259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.088259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.088259 (E_RNA) where: Base-Base interactions energy: -462.886 where: short stacking energy: -205.493 Base-Backbone interact. energy: -0.973 local terms energy: -240.229592 where: bonds (distance) C4'-P energy: -57.742 bonds (distance) P-C4' energy: -49.201 flat angles C4'-P-C4' energy: -53.775 flat angles P-C4'-P energy: -36.443 tors. eta vs tors. theta energy: -43.069 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: 10 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -568.764597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.764597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.764597 (E_RNA) where: Base-Base interactions energy: -347.162 where: short stacking energy: -174.357 Base-Backbone interact. energy: 0.776 local terms energy: -222.379019 where: bonds (distance) C4'-P energy: -46.105 bonds (distance) P-C4' energy: -47.485 flat angles C4'-P-C4' energy: -57.642 flat angles P-C4'-P energy: -40.299 tors. eta vs tors. theta energy: -30.849 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: 8, replica: 5 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -472.400005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.400005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.400005 (E_RNA) where: Base-Base interactions energy: -284.859 where: short stacking energy: -154.858 Base-Backbone interact. energy: -0.430 local terms energy: -187.111244 where: bonds (distance) C4'-P energy: -50.368 bonds (distance) P-C4' energy: -35.612 flat angles C4'-P-C4' energy: -49.751 flat angles P-C4'-P energy: -32.258 tors. eta vs tors. theta energy: -19.122 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: 2 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -354.078969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.078969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.078969 (E_RNA) where: Base-Base interactions energy: -167.724 where: short stacking energy: -101.018 Base-Backbone interact. energy: 0.209 local terms energy: -186.564058 where: bonds (distance) C4'-P energy: -50.380 bonds (distance) P-C4' energy: -53.107 flat angles C4'-P-C4' energy: -43.323 flat angles P-C4'-P energy: -37.500 tors. eta vs tors. theta energy: -2.254 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: 7 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -259.773885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.773885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.773885 (E_RNA) where: Base-Base interactions energy: -79.946 where: short stacking energy: -73.202 Base-Backbone interact. energy: -0.793 local terms energy: -179.035269 where: bonds (distance) C4'-P energy: -48.801 bonds (distance) P-C4' energy: -51.337 flat angles C4'-P-C4' energy: -45.660 flat angles P-C4'-P energy: -35.392 tors. eta vs tors. theta energy: 2.154 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: 6 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -995.622374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.622374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.622374 (E_RNA) where: Base-Base interactions energy: -669.109 where: short stacking energy: -306.448 Base-Backbone interact. energy: -2.251 local terms energy: -324.262104 where: bonds (distance) C4'-P energy: -64.424 bonds (distance) P-C4' energy: -55.979 flat angles C4'-P-C4' energy: -66.465 flat angles P-C4'-P energy: -41.525 tors. eta vs tors. theta energy: -95.869 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: 1 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -953.467618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.467618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.467618 (E_RNA) where: Base-Base interactions energy: -642.489 where: short stacking energy: -297.721 Base-Backbone interact. energy: -2.837 local terms energy: -308.141862 where: bonds (distance) C4'-P energy: -51.067 bonds (distance) P-C4' energy: -59.361 flat angles C4'-P-C4' energy: -73.522 flat angles P-C4'-P energy: -43.104 tors. eta vs tors. theta energy: -81.089 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: 3, replica: 9 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -942.835274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.835274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.835274 (E_RNA) where: Base-Base interactions energy: -644.136 where: short stacking energy: -291.117 Base-Backbone interact. energy: -0.243 local terms energy: -298.456612 where: bonds (distance) C4'-P energy: -58.462 bonds (distance) P-C4' energy: -56.932 flat angles C4'-P-C4' energy: -68.950 flat angles P-C4'-P energy: -43.365 tors. eta vs tors. theta energy: -70.749 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: 4, replica: 8 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -849.336616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.336616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.336616 (E_RNA) where: Base-Base interactions energy: -584.499 where: short stacking energy: -245.087 Base-Backbone interact. energy: -1.543 local terms energy: -263.295240 where: bonds (distance) C4'-P energy: -51.683 bonds (distance) P-C4' energy: -56.394 flat angles C4'-P-C4' energy: -58.987 flat angles P-C4'-P energy: -33.906 tors. eta vs tors. theta energy: -62.325 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: 5, replica: 3 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -698.856289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.856289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.856289 (E_RNA) where: Base-Base interactions energy: -451.300 where: short stacking energy: -207.406 Base-Backbone interact. energy: -1.311 local terms energy: -246.244935 where: bonds (distance) C4'-P energy: -56.014 bonds (distance) P-C4' energy: -56.152 flat angles C4'-P-C4' energy: -53.846 flat angles P-C4'-P energy: -33.684 tors. eta vs tors. theta energy: -46.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -651.459499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.459499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.459499 (E_RNA) where: Base-Base interactions energy: -380.052 where: short stacking energy: -186.016 Base-Backbone interact. energy: -0.323 local terms energy: -271.084754 where: bonds (distance) C4'-P energy: -58.208 bonds (distance) P-C4' energy: -56.767 flat angles C4'-P-C4' energy: -62.167 flat angles P-C4'-P energy: -37.687 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: 7, replica: 10 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -491.776807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.776807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.776807 (E_RNA) where: Base-Base interactions energy: -291.606 where: short stacking energy: -145.495 Base-Backbone interact. energy: -1.849 local terms energy: -198.321529 where: bonds (distance) C4'-P energy: -37.403 bonds (distance) P-C4' energy: -53.122 flat angles C4'-P-C4' energy: -60.310 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -22.486 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: 8, replica: 5 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -472.608611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.608611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.608611 (E_RNA) where: Base-Base interactions energy: -283.309 where: short stacking energy: -140.366 Base-Backbone interact. energy: 1.412 local terms energy: -190.711474 where: bonds (distance) C4'-P energy: -46.348 bonds (distance) P-C4' energy: -53.839 flat angles C4'-P-C4' energy: -44.428 flat angles P-C4'-P energy: -36.495 tors. eta vs tors. theta energy: -9.600 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: 2 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -385.883849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.883849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.883849 (E_RNA) where: Base-Base interactions energy: -185.216 where: short stacking energy: -113.813 Base-Backbone interact. energy: 1.033 local terms energy: -201.701231 where: bonds (distance) C4'-P energy: -47.525 bonds (distance) P-C4' energy: -56.169 flat angles C4'-P-C4' energy: -51.372 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -20.646 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: 10, replica: 7 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -253.434031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.434031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.434031 (E_RNA) where: Base-Base interactions energy: -84.941 where: short stacking energy: -62.461 Base-Backbone interact. energy: 1.134 local terms energy: -169.627218 where: bonds (distance) C4'-P energy: -49.150 bonds (distance) P-C4' energy: -61.696 flat angles C4'-P-C4' energy: -46.053 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: 9.529 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: 1, replica: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1006.615217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.615217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.615217 (E_RNA) where: Base-Base interactions energy: -679.930 where: short stacking energy: -306.970 Base-Backbone interact. energy: 0.374 local terms energy: -327.059766 where: bonds (distance) C4'-P energy: -62.450 bonds (distance) P-C4' energy: -62.159 flat angles C4'-P-C4' energy: -68.602 flat angles P-C4'-P energy: -34.694 tors. eta vs tors. theta energy: -99.154 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: 2, replica: 1 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -972.000544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.000544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.000544 (E_RNA) where: Base-Base interactions energy: -645.799 where: short stacking energy: -295.598 Base-Backbone interact. energy: -1.003 local terms energy: -325.198345 where: bonds (distance) C4'-P energy: -65.577 bonds (distance) P-C4' energy: -60.929 flat angles C4'-P-C4' energy: -67.748 flat angles P-C4'-P energy: -44.920 tors. eta vs tors. theta energy: -86.023 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: 3, replica: 9 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -962.347960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.347960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.347960 (E_RNA) where: Base-Base interactions energy: -651.462 where: short stacking energy: -257.453 Base-Backbone interact. energy: -2.219 local terms energy: -308.667244 where: bonds (distance) C4'-P energy: -59.922 bonds (distance) P-C4' energy: -62.167 flat angles C4'-P-C4' energy: -64.950 flat angles P-C4'-P energy: -44.875 tors. eta vs tors. theta energy: -76.754 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: 4, replica: 8 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -869.046074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.046074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.046074 (E_RNA) where: Base-Base interactions energy: -598.690 where: short stacking energy: -247.731 Base-Backbone interact. energy: 1.024 local terms energy: -271.379299 where: bonds (distance) C4'-P energy: -47.640 bonds (distance) P-C4' energy: -53.120 flat angles C4'-P-C4' energy: -64.300 flat angles P-C4'-P energy: -50.285 tors. eta vs tors. theta energy: -56.034 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: 5, replica: 3 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -725.360573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.360573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.360573 (E_RNA) where: Base-Base interactions energy: -475.336 where: short stacking energy: -215.987 Base-Backbone interact. energy: -0.865 local terms energy: -249.160392 where: bonds (distance) C4'-P energy: -55.601 bonds (distance) P-C4' energy: -42.070 flat angles C4'-P-C4' energy: -52.312 flat angles P-C4'-P energy: -42.794 tors. eta vs tors. theta energy: -56.383 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: 6, replica: 4 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -628.391687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.391687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.391687 (E_RNA) where: Base-Base interactions energy: -395.473 where: short stacking energy: -173.907 Base-Backbone interact. energy: -1.035 local terms energy: -231.883786 where: bonds (distance) C4'-P energy: -54.141 bonds (distance) P-C4' energy: -54.635 flat angles C4'-P-C4' energy: -56.421 flat angles P-C4'-P energy: -36.593 tors. eta vs tors. theta energy: -30.094 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: 7, replica: 5 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -485.596407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.596407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.596407 (E_RNA) where: Base-Base interactions energy: -291.322 where: short stacking energy: -152.848 Base-Backbone interact. energy: -1.293 local terms energy: -192.981302 where: bonds (distance) C4'-P energy: -37.559 bonds (distance) P-C4' energy: -46.328 flat angles C4'-P-C4' energy: -53.368 flat angles P-C4'-P energy: -28.443 tors. eta vs tors. theta energy: -27.284 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: 10 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -465.473746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.473746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.473746 (E_RNA) where: Base-Base interactions energy: -258.877 where: short stacking energy: -123.965 Base-Backbone interact. energy: -2.159 local terms energy: -204.437931 where: bonds (distance) C4'-P energy: -47.869 bonds (distance) P-C4' energy: -51.049 flat angles C4'-P-C4' energy: -61.415 flat angles P-C4'-P energy: -32.607 tors. eta vs tors. theta energy: -11.497 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: 9, replica: 2 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -410.065951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.065951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.065951 (E_RNA) where: Base-Base interactions energy: -219.927 where: short stacking energy: -129.061 Base-Backbone interact. energy: -0.025 local terms energy: -190.114560 where: bonds (distance) C4'-P energy: -40.773 bonds (distance) P-C4' energy: -66.283 flat angles C4'-P-C4' energy: -58.529 flat angles P-C4'-P energy: -31.479 tors. eta vs tors. theta energy: 6.949 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: 10, replica: 7 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -245.850681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.850681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.850681 (E_RNA) where: Base-Base interactions energy: -79.592 where: short stacking energy: -56.014 Base-Backbone interact. energy: 4.658 local terms energy: -170.916182 where: bonds (distance) C4'-P energy: -43.998 bonds (distance) P-C4' energy: -59.838 flat angles C4'-P-C4' energy: -50.177 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: 6.462 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: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -1017.416330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.416330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.416330 (E_RNA) where: Base-Base interactions energy: -687.709 where: short stacking energy: -326.256 Base-Backbone interact. energy: -0.466 local terms energy: -329.241973 where: bonds (distance) C4'-P energy: -48.688 bonds (distance) P-C4' energy: -56.044 flat angles C4'-P-C4' energy: -79.580 flat angles P-C4'-P energy: -43.708 tors. eta vs tors. theta energy: -101.221 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: 2, replica: 9 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -999.193028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.193028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.193028 (E_RNA) where: Base-Base interactions energy: -702.269 where: short stacking energy: -288.227 Base-Backbone interact. energy: -1.373 local terms energy: -295.551311 where: bonds (distance) C4'-P energy: -57.428 bonds (distance) P-C4' energy: -64.258 flat angles C4'-P-C4' energy: -68.021 flat angles P-C4'-P energy: -34.054 tors. eta vs tors. theta energy: -71.790 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: 3, replica: 1 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -918.001721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.001721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.001721 (E_RNA) where: Base-Base interactions energy: -615.514 where: short stacking energy: -292.678 Base-Backbone interact. energy: -0.758 local terms energy: -301.729989 where: bonds (distance) C4'-P energy: -60.124 bonds (distance) P-C4' energy: -60.312 flat angles C4'-P-C4' energy: -70.972 flat angles P-C4'-P energy: -28.719 tors. eta vs tors. theta energy: -81.604 Dist. restrs. and SS energy: 0.000 (S_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: 341 Temperature: 1.050000 Total energy: -876.278068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.278068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.278068 (E_RNA) where: Base-Base interactions energy: -619.882 where: short stacking energy: -254.957 Base-Backbone interact. energy: -2.187 local terms energy: -254.209369 where: bonds (distance) C4'-P energy: -35.065 bonds (distance) P-C4' energy: -62.433 flat angles C4'-P-C4' energy: -64.877 flat angles P-C4'-P energy: -27.540 tors. eta vs tors. theta energy: -64.294 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: 5, replica: 3 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -751.135143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.135143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.135143 (E_RNA) where: Base-Base interactions energy: -498.368 where: short stacking energy: -222.441 Base-Backbone interact. energy: -1.977 local terms energy: -250.790004 where: bonds (distance) C4'-P energy: -35.425 bonds (distance) P-C4' energy: -62.060 flat angles C4'-P-C4' energy: -66.166 flat angles P-C4'-P energy: -43.367 tors. eta vs tors. theta energy: -43.772 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: 4 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -624.142833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.142833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.142833 (E_RNA) where: Base-Base interactions energy: -395.032 where: short stacking energy: -193.623 Base-Backbone interact. energy: -1.087 local terms energy: -228.023850 where: bonds (distance) C4'-P energy: -48.430 bonds (distance) P-C4' energy: -52.543 flat angles C4'-P-C4' energy: -60.502 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -45.185 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: 5 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -498.301845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.301845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.301845 (E_RNA) where: Base-Base interactions energy: -281.032 where: short stacking energy: -142.724 Base-Backbone interact. energy: -0.198 local terms energy: -217.071951 where: bonds (distance) C4'-P energy: -52.045 bonds (distance) P-C4' energy: -60.505 flat angles C4'-P-C4' energy: -48.352 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -30.941 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: 8, replica: 10 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -457.505960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.505960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.505960 (E_RNA) where: Base-Base interactions energy: -249.372 where: short stacking energy: -142.795 Base-Backbone interact. energy: 1.000 local terms energy: -209.133434 where: bonds (distance) C4'-P energy: -47.911 bonds (distance) P-C4' energy: -61.142 flat angles C4'-P-C4' energy: -51.589 flat angles P-C4'-P energy: -32.449 tors. eta vs tors. theta energy: -16.042 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: 2 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -367.499785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.499785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.499785 (E_RNA) where: Base-Base interactions energy: -194.671 where: short stacking energy: -116.056 Base-Backbone interact. energy: 2.971 local terms energy: -175.800088 where: bonds (distance) C4'-P energy: -44.828 bonds (distance) P-C4' energy: -51.674 flat angles C4'-P-C4' energy: -40.406 flat angles P-C4'-P energy: -29.102 tors. eta vs tors. theta energy: -9.790 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: 7 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -317.171405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.171405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.171405 (E_RNA) where: Base-Base interactions energy: -125.900 where: short stacking energy: -107.363 Base-Backbone interact. energy: 0.078 local terms energy: -191.349599 where: bonds (distance) C4'-P energy: -54.521 bonds (distance) P-C4' energy: -49.449 flat angles C4'-P-C4' energy: -48.255 flat angles P-C4'-P energy: -36.411 tors. eta vs tors. theta energy: -2.714 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: 1, replica: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1016.870484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.870484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.870484 (E_RNA) where: Base-Base interactions energy: -705.303 where: short stacking energy: -306.027 Base-Backbone interact. energy: -2.285 local terms energy: -309.282453 where: bonds (distance) C4'-P energy: -62.462 bonds (distance) P-C4' energy: -48.426 flat angles C4'-P-C4' energy: -67.802 flat angles P-C4'-P energy: -39.238 tors. eta vs tors. theta energy: -91.356 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: 2, replica: 9 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -986.004391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.004391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.004391 (E_RNA) where: Base-Base interactions energy: -690.417 where: short stacking energy: -275.720 Base-Backbone interact. energy: -1.337 local terms energy: -294.249894 where: bonds (distance) C4'-P energy: -55.946 bonds (distance) P-C4' energy: -57.521 flat angles C4'-P-C4' energy: -71.605 flat angles P-C4'-P energy: -42.837 tors. eta vs tors. theta energy: -66.341 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: 3, replica: 1 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -917.892026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.892026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.892026 (E_RNA) where: Base-Base interactions energy: -611.903 where: short stacking energy: -285.608 Base-Backbone interact. energy: -0.521 local terms energy: -305.467525 where: bonds (distance) C4'-P energy: -53.736 bonds (distance) P-C4' energy: -64.520 flat angles C4'-P-C4' energy: -60.402 flat angles P-C4'-P energy: -45.453 tors. eta vs tors. theta energy: -81.355 Dist. restrs. and SS energy: 0.000 (S_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: 342 Temperature: 1.050000 Total energy: -870.016785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.016785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.016785 (E_RNA) where: Base-Base interactions energy: -572.548 where: short stacking energy: -242.974 Base-Backbone interact. energy: -2.032 local terms energy: -295.436332 where: bonds (distance) C4'-P energy: -48.655 bonds (distance) P-C4' energy: -61.536 flat angles C4'-P-C4' energy: -62.066 flat angles P-C4'-P energy: -52.181 tors. eta vs tors. theta energy: -70.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -732.030950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.030950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.030950 (E_RNA) where: Base-Base interactions energy: -468.517 where: short stacking energy: -203.467 Base-Backbone interact. energy: -3.027 local terms energy: -260.486589 where: bonds (distance) C4'-P energy: -61.167 bonds (distance) P-C4' energy: -60.593 flat angles C4'-P-C4' energy: -54.187 flat angles P-C4'-P energy: -33.891 tors. eta vs tors. theta energy: -50.648 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: 6, replica: 4 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -668.584529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.584529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.584529 (E_RNA) where: Base-Base interactions energy: -419.631 where: short stacking energy: -192.667 Base-Backbone interact. energy: -2.090 local terms energy: -246.863686 where: bonds (distance) C4'-P energy: -53.511 bonds (distance) P-C4' energy: -58.077 flat angles C4'-P-C4' energy: -51.163 flat angles P-C4'-P energy: -39.431 tors. eta vs tors. theta energy: -44.682 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: 5 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -479.196783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.196783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.196783 (E_RNA) where: Base-Base interactions energy: -273.068 where: short stacking energy: -143.974 Base-Backbone interact. energy: 0.103 local terms energy: -206.231793 where: bonds (distance) C4'-P energy: -48.414 bonds (distance) P-C4' energy: -59.096 flat angles C4'-P-C4' energy: -50.748 flat angles P-C4'-P energy: -33.126 tors. eta vs tors. theta energy: -14.847 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: 8, replica: 10 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -486.932466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.932466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.932466 (E_RNA) where: Base-Base interactions energy: -285.762 where: short stacking energy: -154.486 Base-Backbone interact. energy: 0.435 local terms energy: -201.605573 where: bonds (distance) C4'-P energy: -52.138 bonds (distance) P-C4' energy: -54.088 flat angles C4'-P-C4' energy: -47.435 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -26.931 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: 9, replica: 2 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -405.093856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.093856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.093856 (E_RNA) where: Base-Base interactions energy: -224.256 where: short stacking energy: -119.649 Base-Backbone interact. energy: -0.485 local terms energy: -180.352736 where: bonds (distance) C4'-P energy: -40.139 bonds (distance) P-C4' energy: -47.399 flat angles C4'-P-C4' energy: -48.166 flat angles P-C4'-P energy: -34.666 tors. eta vs tors. theta energy: -9.983 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: 10, replica: 7 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -317.591091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.591091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.591091 (E_RNA) where: Base-Base interactions energy: -139.095 where: short stacking energy: -69.961 Base-Backbone interact. energy: -0.415 local terms energy: -178.080639 where: bonds (distance) C4'-P energy: -44.336 bonds (distance) P-C4' energy: -50.696 flat angles C4'-P-C4' energy: -49.793 flat angles P-C4'-P energy: -36.532 tors. eta vs tors. theta energy: 3.276 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: 1, replica: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -1000.462548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.462548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.462548 (E_RNA) where: Base-Base interactions energy: -676.998 where: short stacking energy: -289.653 Base-Backbone interact. energy: -1.032 local terms energy: -322.432164 where: bonds (distance) C4'-P energy: -63.775 bonds (distance) P-C4' energy: -50.956 flat angles C4'-P-C4' energy: -71.096 flat angles P-C4'-P energy: -41.112 tors. eta vs tors. theta energy: -95.493 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: 2, replica: 9 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -989.336677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.336677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.336677 (E_RNA) where: Base-Base interactions energy: -675.120 where: short stacking energy: -284.404 Base-Backbone interact. energy: -2.358 local terms energy: -311.858500 where: bonds (distance) C4'-P energy: -54.113 bonds (distance) P-C4' energy: -62.288 flat angles C4'-P-C4' energy: -62.619 flat angles P-C4'-P energy: -53.295 tors. eta vs tors. theta energy: -79.543 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: 3, replica: 1 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -890.701133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.701133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.701133 (E_RNA) where: Base-Base interactions energy: -578.770 where: short stacking energy: -262.697 Base-Backbone interact. energy: -0.029 local terms energy: -311.902188 where: bonds (distance) C4'-P energy: -60.165 bonds (distance) P-C4' energy: -64.770 flat angles C4'-P-C4' energy: -73.012 flat angles P-C4'-P energy: -41.577 tors. eta vs tors. theta energy: -72.379 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: 4, replica: 8 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -863.381704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.381704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.381704 (E_RNA) where: Base-Base interactions energy: -595.963 where: short stacking energy: -256.023 Base-Backbone interact. energy: -0.914 local terms energy: -266.504781 where: bonds (distance) C4'-P energy: -60.763 bonds (distance) P-C4' energy: -43.068 flat angles C4'-P-C4' energy: -54.709 flat angles P-C4'-P energy: -42.067 tors. eta vs tors. theta energy: -65.899 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: 3 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -737.236798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.236798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.236798 (E_RNA) where: Base-Base interactions energy: -477.556 where: short stacking energy: -216.758 Base-Backbone interact. energy: -1.854 local terms energy: -257.826622 where: bonds (distance) C4'-P energy: -56.520 bonds (distance) P-C4' energy: -49.034 flat angles C4'-P-C4' energy: -58.256 flat angles P-C4'-P energy: -39.235 tors. eta vs tors. theta energy: -54.781 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: 6, replica: 4 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -675.196613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.196613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.196613 (E_RNA) where: Base-Base interactions energy: -413.425 where: short stacking energy: -193.635 Base-Backbone interact. energy: 0.043 local terms energy: -261.815138 where: bonds (distance) C4'-P energy: -59.565 bonds (distance) P-C4' energy: -57.749 flat angles C4'-P-C4' energy: -53.139 flat angles P-C4'-P energy: -43.663 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: 7, replica: 5 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -503.511890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.511890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.511890 (E_RNA) where: Base-Base interactions energy: -295.923 where: short stacking energy: -139.500 Base-Backbone interact. energy: -1.368 local terms energy: -206.221232 where: bonds (distance) C4'-P energy: -48.916 bonds (distance) P-C4' energy: -59.458 flat angles C4'-P-C4' energy: -47.635 flat angles P-C4'-P energy: -32.380 tors. eta vs tors. theta energy: -17.832 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: 8, replica: 10 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -491.394670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.394670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.394670 (E_RNA) where: Base-Base interactions energy: -285.927 where: short stacking energy: -135.188 Base-Backbone interact. energy: 1.848 local terms energy: -207.316151 where: bonds (distance) C4'-P energy: -55.424 bonds (distance) P-C4' energy: -53.158 flat angles C4'-P-C4' energy: -55.988 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -24.371 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: 2 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -419.877788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.877788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.877788 (E_RNA) where: Base-Base interactions energy: -248.574 where: short stacking energy: -112.328 Base-Backbone interact. energy: 0.879 local terms energy: -172.183076 where: bonds (distance) C4'-P energy: -44.126 bonds (distance) P-C4' energy: -55.368 flat angles C4'-P-C4' energy: -42.627 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -13.819 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: 10, replica: 7 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -282.604183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.604183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.604183 (E_RNA) where: Base-Base interactions energy: -93.822 where: short stacking energy: -84.904 Base-Backbone interact. energy: 0.107 local terms energy: -188.889679 where: bonds (distance) C4'-P energy: -54.757 bonds (distance) P-C4' energy: -52.057 flat angles C4'-P-C4' energy: -50.574 flat angles P-C4'-P energy: -34.126 tors. eta vs tors. theta energy: 2.624 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: 9 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1026.456069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.456069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.456069 (E_RNA) where: Base-Base interactions energy: -710.396 where: short stacking energy: -278.668 Base-Backbone interact. energy: -3.168 local terms energy: -312.892790 where: bonds (distance) C4'-P energy: -52.189 bonds (distance) P-C4' energy: -66.341 flat angles C4'-P-C4' energy: -68.970 flat angles P-C4'-P energy: -47.032 tors. eta vs tors. theta energy: -78.361 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: 6 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -982.887570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.887570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.887570 (E_RNA) where: Base-Base interactions energy: -660.787 where: short stacking energy: -293.389 Base-Backbone interact. energy: -0.346 local terms energy: -321.754004 where: bonds (distance) C4'-P energy: -58.045 bonds (distance) P-C4' energy: -51.339 flat angles C4'-P-C4' energy: -69.457 flat angles P-C4'-P energy: -50.330 tors. eta vs tors. theta energy: -92.584 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: 8 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -894.737619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.737619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.737619 (E_RNA) where: Base-Base interactions energy: -597.242 where: short stacking energy: -274.210 Base-Backbone interact. energy: -1.341 local terms energy: -296.154485 where: bonds (distance) C4'-P energy: -55.011 bonds (distance) P-C4' energy: -56.180 flat angles C4'-P-C4' energy: -62.675 flat angles P-C4'-P energy: -53.515 tors. eta vs tors. theta energy: -68.772 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: 4, replica: 1 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -876.966268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.966268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.966268 (E_RNA) where: Base-Base interactions energy: -577.923 where: short stacking energy: -270.367 Base-Backbone interact. energy: -2.114 local terms energy: -296.929909 where: bonds (distance) C4'-P energy: -56.193 bonds (distance) P-C4' energy: -64.563 flat angles C4'-P-C4' energy: -60.803 flat angles P-C4'-P energy: -41.108 tors. eta vs tors. theta energy: -74.263 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: 5, replica: 3 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -773.364402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.364402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.364402 (E_RNA) where: Base-Base interactions energy: -518.092 where: short stacking energy: -233.746 Base-Backbone interact. energy: 1.503 local terms energy: -256.775035 where: bonds (distance) C4'-P energy: -47.769 bonds (distance) P-C4' energy: -53.933 flat angles C4'-P-C4' energy: -62.223 flat angles P-C4'-P energy: -34.310 tors. eta vs tors. theta energy: -58.540 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: 6, replica: 4 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -686.758850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.758850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.758850 (E_RNA) where: Base-Base interactions energy: -431.365 where: short stacking energy: -204.256 Base-Backbone interact. energy: -3.152 local terms energy: -252.241967 where: bonds (distance) C4'-P energy: -51.660 bonds (distance) P-C4' energy: -64.260 flat angles C4'-P-C4' energy: -54.360 flat angles P-C4'-P energy: -37.757 tors. eta vs tors. theta energy: -44.205 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: 344 Temperature: 1.200000 Total energy: -478.347378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.347378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.347378 (E_RNA) where: Base-Base interactions energy: -252.935 where: short stacking energy: -136.117 Base-Backbone interact. energy: -1.558 local terms energy: -223.854429 where: bonds (distance) C4'-P energy: -59.670 bonds (distance) P-C4' energy: -63.915 flat angles C4'-P-C4' energy: -50.357 flat angles P-C4'-P energy: -28.854 tors. eta vs tors. theta energy: -21.059 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: 8, replica: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -494.162833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.162833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.162833 (E_RNA) where: Base-Base interactions energy: -266.528 where: short stacking energy: -144.223 Base-Backbone interact. energy: -1.351 local terms energy: -226.283712 where: bonds (distance) C4'-P energy: -57.348 bonds (distance) P-C4' energy: -57.061 flat angles C4'-P-C4' energy: -37.198 flat angles P-C4'-P energy: -44.124 tors. eta vs tors. theta energy: -30.554 Dist. restrs. and SS energy: 0.000 (S_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: 344 Temperature: 1.300000 Total energy: -399.089375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.089375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.089375 (E_RNA) where: Base-Base interactions energy: -198.345 where: short stacking energy: -103.503 Base-Backbone interact. energy: 0.862 local terms energy: -201.605924 where: bonds (distance) C4'-P energy: -46.262 bonds (distance) P-C4' energy: -55.426 flat angles C4'-P-C4' energy: -57.512 flat angles P-C4'-P energy: -38.938 tors. eta vs tors. theta energy: -3.469 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: 10, replica: 7 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -253.859019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.859019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.859019 (E_RNA) where: Base-Base interactions energy: -85.290 where: short stacking energy: -71.237 Base-Backbone interact. energy: -1.492 local terms energy: -167.077150 where: bonds (distance) C4'-P energy: -51.308 bonds (distance) P-C4' energy: -60.585 flat angles C4'-P-C4' energy: -47.907 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: 13.914 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: 1, replica: 9 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -998.639650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.639650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.639650 (E_RNA) where: Base-Base interactions energy: -689.927 where: short stacking energy: -266.023 Base-Backbone interact. energy: -0.146 local terms energy: -308.566543 where: bonds (distance) C4'-P energy: -55.595 bonds (distance) P-C4' energy: -64.065 flat angles C4'-P-C4' energy: -71.271 flat angles P-C4'-P energy: -41.501 tors. eta vs tors. theta energy: -76.134 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: 2, replica: 6 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -984.564267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.564267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.564267 (E_RNA) where: Base-Base interactions energy: -660.238 where: short stacking energy: -296.502 Base-Backbone interact. energy: -1.773 local terms energy: -322.553072 where: bonds (distance) C4'-P energy: -53.879 bonds (distance) P-C4' energy: -62.631 flat angles C4'-P-C4' energy: -73.059 flat angles P-C4'-P energy: -33.907 tors. eta vs tors. theta energy: -99.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -853.808270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.808270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.808270 (E_RNA) where: Base-Base interactions energy: -561.303 where: short stacking energy: -253.116 Base-Backbone interact. energy: 0.091 local terms energy: -292.596551 where: bonds (distance) C4'-P energy: -65.899 bonds (distance) P-C4' energy: -47.434 flat angles C4'-P-C4' energy: -69.689 flat angles P-C4'-P energy: -42.315 tors. eta vs tors. theta energy: -67.260 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: 1 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -871.479210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.479210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.479210 (E_RNA) where: Base-Base interactions energy: -586.489 where: short stacking energy: -276.641 Base-Backbone interact. energy: -1.486 local terms energy: -283.504131 where: bonds (distance) C4'-P energy: -59.120 bonds (distance) P-C4' energy: -51.179 flat angles C4'-P-C4' energy: -56.604 flat angles P-C4'-P energy: -42.471 tors. eta vs tors. theta energy: -74.130 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: 5, replica: 3 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -814.564104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.564104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.564104 (E_RNA) where: Base-Base interactions energy: -543.488 where: short stacking energy: -235.526 Base-Backbone interact. energy: -1.020 local terms energy: -270.056632 where: bonds (distance) C4'-P energy: -50.343 bonds (distance) P-C4' energy: -61.782 flat angles C4'-P-C4' energy: -54.758 flat angles P-C4'-P energy: -45.640 tors. eta vs tors. theta energy: -57.535 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: 6, replica: 4 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -701.636766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.636766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.636766 (E_RNA) where: Base-Base interactions energy: -447.943 where: short stacking energy: -199.533 Base-Backbone interact. energy: -3.900 local terms energy: -249.794290 where: bonds (distance) C4'-P energy: -53.814 bonds (distance) P-C4' energy: -58.433 flat angles C4'-P-C4' energy: -50.420 flat angles P-C4'-P energy: -38.506 tors. eta vs tors. theta energy: -48.621 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: 7, replica: 10 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -485.701974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.701974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.701974 (E_RNA) where: Base-Base interactions energy: -257.063 where: short stacking energy: -135.593 Base-Backbone interact. energy: 1.606 local terms energy: -230.245344 where: bonds (distance) C4'-P energy: -57.080 bonds (distance) P-C4' energy: -62.360 flat angles C4'-P-C4' energy: -55.961 flat angles P-C4'-P energy: -40.988 tors. eta vs tors. theta energy: -13.857 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: 8, replica: 5 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -475.795797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.795797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.795797 (E_RNA) where: Base-Base interactions energy: -261.943 where: short stacking energy: -143.306 Base-Backbone interact. energy: -1.604 local terms energy: -212.248990 where: bonds (distance) C4'-P energy: -46.963 bonds (distance) P-C4' energy: -54.105 flat angles C4'-P-C4' energy: -53.424 flat angles P-C4'-P energy: -36.848 tors. eta vs tors. theta energy: -20.910 Dist. restrs. and SS energy: 0.000 (S_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: 345 Temperature: 1.300000 Total energy: -385.748138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.748138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.748138 (E_RNA) where: Base-Base interactions energy: -199.977 where: short stacking energy: -103.283 Base-Backbone interact. energy: 0.298 local terms energy: -186.069483 where: bonds (distance) C4'-P energy: -53.373 bonds (distance) P-C4' energy: -61.032 flat angles C4'-P-C4' energy: -36.222 flat angles P-C4'-P energy: -28.416 tors. eta vs tors. theta energy: -7.026 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: 10, replica: 7 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -329.031770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.031770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.031770 (E_RNA) where: Base-Base interactions energy: -154.523 where: short stacking energy: -93.768 Base-Backbone interact. energy: -0.572 local terms energy: -173.936215 where: bonds (distance) C4'-P energy: -53.840 bonds (distance) P-C4' energy: -52.450 flat angles C4'-P-C4' energy: -48.198 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: 2.638 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: 1, replica: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -994.153002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.153002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.153002 (E_RNA) where: Base-Base interactions energy: -659.448 where: short stacking energy: -296.469 Base-Backbone interact. energy: -1.172 local terms energy: -333.532811 where: bonds (distance) C4'-P energy: -61.995 bonds (distance) P-C4' energy: -58.251 flat angles C4'-P-C4' energy: -68.085 flat angles P-C4'-P energy: -53.527 tors. eta vs tors. theta energy: -91.675 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: 9 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -993.995211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.995211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.995211 (E_RNA) where: Base-Base interactions energy: -688.760 where: short stacking energy: -294.287 Base-Backbone interact. energy: -0.084 local terms energy: -305.150555 where: bonds (distance) C4'-P energy: -54.673 bonds (distance) P-C4' energy: -55.523 flat angles C4'-P-C4' energy: -66.389 flat angles P-C4'-P energy: -52.488 tors. eta vs tors. theta energy: -76.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -916.065344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.065344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.065344 (E_RNA) where: Base-Base interactions energy: -608.456 where: short stacking energy: -277.689 Base-Backbone interact. energy: -1.138 local terms energy: -306.472117 where: bonds (distance) C4'-P energy: -58.055 bonds (distance) P-C4' energy: -64.995 flat angles C4'-P-C4' energy: -64.158 flat angles P-C4'-P energy: -39.726 tors. eta vs tors. theta energy: -79.538 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: 4, replica: 8 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -869.673904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.673904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.673904 (E_RNA) where: Base-Base interactions energy: -591.592 where: short stacking energy: -268.970 Base-Backbone interact. energy: -0.223 local terms energy: -277.858343 where: bonds (distance) C4'-P energy: -51.333 bonds (distance) P-C4' energy: -54.734 flat angles C4'-P-C4' energy: -64.361 flat angles P-C4'-P energy: -48.950 tors. eta vs tors. theta energy: -58.481 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: 5, replica: 3 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -829.239860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.239860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.239860 (E_RNA) where: Base-Base interactions energy: -540.551 where: short stacking energy: -272.559 Base-Backbone interact. energy: -0.625 local terms energy: -288.063917 where: bonds (distance) C4'-P energy: -48.542 bonds (distance) P-C4' energy: -53.729 flat angles C4'-P-C4' energy: -69.577 flat angles P-C4'-P energy: -37.583 tors. eta vs tors. theta energy: -78.633 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: 4 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -691.971712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.971712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.971712 (E_RNA) where: Base-Base interactions energy: -457.534 where: short stacking energy: -213.342 Base-Backbone interact. energy: -0.856 local terms energy: -233.581925 where: bonds (distance) C4'-P energy: -53.592 bonds (distance) P-C4' energy: -47.836 flat angles C4'-P-C4' energy: -52.582 flat angles P-C4'-P energy: -30.353 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: 7, replica: 5 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -511.667085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.667085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.667085 (E_RNA) where: Base-Base interactions energy: -295.819 where: short stacking energy: -147.669 Base-Backbone interact. energy: -0.595 local terms energy: -215.253016 where: bonds (distance) C4'-P energy: -43.807 bonds (distance) P-C4' energy: -59.680 flat angles C4'-P-C4' energy: -57.422 flat angles P-C4'-P energy: -37.686 tors. eta vs tors. theta energy: -16.657 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: 8, replica: 10 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -486.825733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.825733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.825733 (E_RNA) where: Base-Base interactions energy: -264.485 where: short stacking energy: -141.077 Base-Backbone interact. energy: -0.814 local terms energy: -221.526674 where: bonds (distance) C4'-P energy: -58.471 bonds (distance) P-C4' energy: -57.364 flat angles C4'-P-C4' energy: -48.755 flat angles P-C4'-P energy: -32.514 tors. eta vs tors. theta energy: -24.421 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: 9, replica: 2 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -423.734545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.734545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.734545 (E_RNA) where: Base-Base interactions energy: -224.690 where: short stacking energy: -116.489 Base-Backbone interact. energy: -1.160 local terms energy: -197.884782 where: bonds (distance) C4'-P energy: -62.995 bonds (distance) P-C4' energy: -50.568 flat angles C4'-P-C4' energy: -47.421 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -12.677 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: 10, replica: 7 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -310.484358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.484358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.484358 (E_RNA) where: Base-Base interactions energy: -128.990 where: short stacking energy: -80.336 Base-Backbone interact. energy: 1.808 local terms energy: -183.302969 where: bonds (distance) C4'-P energy: -44.669 bonds (distance) P-C4' energy: -52.081 flat angles C4'-P-C4' energy: -57.801 flat angles P-C4'-P energy: -24.322 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: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -984.017515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.017515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.017515 (E_RNA) where: Base-Base interactions energy: -663.394 where: short stacking energy: -288.173 Base-Backbone interact. energy: -0.573 local terms energy: -320.050453 where: bonds (distance) C4'-P energy: -62.100 bonds (distance) P-C4' energy: -53.280 flat angles C4'-P-C4' energy: -67.365 flat angles P-C4'-P energy: -46.890 tors. eta vs tors. theta energy: -90.415 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: 2, replica: 1 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -941.810067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.810067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.810067 (E_RNA) where: Base-Base interactions energy: -622.737 where: short stacking energy: -291.539 Base-Backbone interact. energy: 0.516 local terms energy: -319.588570 where: bonds (distance) C4'-P energy: -59.188 bonds (distance) P-C4' energy: -62.830 flat angles C4'-P-C4' energy: -66.771 flat angles P-C4'-P energy: -45.721 tors. eta vs tors. theta energy: -85.079 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: 3, replica: 9 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -957.253958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.253958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.253958 (E_RNA) where: Base-Base interactions energy: -666.710 where: short stacking energy: -277.130 Base-Backbone interact. energy: 5.316 local terms energy: -295.860570 where: bonds (distance) C4'-P energy: -53.877 bonds (distance) P-C4' energy: -67.083 flat angles C4'-P-C4' energy: -70.868 flat angles P-C4'-P energy: -32.965 tors. eta vs tors. theta energy: -71.067 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: 8 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -843.020913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.020913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.020913 (E_RNA) where: Base-Base interactions energy: -566.804 where: short stacking energy: -247.683 Base-Backbone interact. energy: -1.255 local terms energy: -274.961050 where: bonds (distance) C4'-P energy: -58.195 bonds (distance) P-C4' energy: -61.977 flat angles C4'-P-C4' energy: -63.489 flat angles P-C4'-P energy: -28.023 tors. eta vs tors. theta energy: -63.276 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: 3 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -781.598746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.598746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.598746 (E_RNA) where: Base-Base interactions energy: -510.631 where: short stacking energy: -223.305 Base-Backbone interact. energy: -1.366 local terms energy: -269.601762 where: bonds (distance) C4'-P energy: -47.052 bonds (distance) P-C4' energy: -58.638 flat angles C4'-P-C4' energy: -59.104 flat angles P-C4'-P energy: -47.731 tors. eta vs tors. theta energy: -57.076 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: 6, replica: 4 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -708.632095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.632095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.632095 (E_RNA) where: Base-Base interactions energy: -477.212 where: short stacking energy: -214.963 Base-Backbone interact. energy: 0.320 local terms energy: -231.740034 where: bonds (distance) C4'-P energy: -49.995 bonds (distance) P-C4' energy: -49.674 flat angles C4'-P-C4' energy: -52.066 flat angles P-C4'-P energy: -35.710 tors. eta vs tors. theta energy: -44.296 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: 7, replica: 5 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -491.170915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.170915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.170915 (E_RNA) where: Base-Base interactions energy: -277.654 where: short stacking energy: -153.048 Base-Backbone interact. energy: -0.659 local terms energy: -212.858033 where: bonds (distance) C4'-P energy: -53.014 bonds (distance) P-C4' energy: -60.132 flat angles C4'-P-C4' energy: -55.853 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -19.809 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: 8, replica: 10 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -454.789239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.789239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.789239 (E_RNA) where: Base-Base interactions energy: -251.286 where: short stacking energy: -118.024 Base-Backbone interact. energy: -1.299 local terms energy: -202.204412 where: bonds (distance) C4'-P energy: -59.914 bonds (distance) P-C4' energy: -60.586 flat angles C4'-P-C4' energy: -37.338 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -18.955 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: 2 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -373.163767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.163767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.163767 (E_RNA) where: Base-Base interactions energy: -179.456 where: short stacking energy: -92.351 Base-Backbone interact. energy: 2.826 local terms energy: -196.534502 where: bonds (distance) C4'-P energy: -38.772 bonds (distance) P-C4' energy: -63.122 flat angles C4'-P-C4' energy: -49.065 flat angles P-C4'-P energy: -37.735 tors. eta vs tors. theta energy: -7.841 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: 10, replica: 7 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -343.209195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.209195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.209195 (E_RNA) where: Base-Base interactions energy: -155.346 where: short stacking energy: -88.536 Base-Backbone interact. energy: -0.237 local terms energy: -187.626859 where: bonds (distance) C4'-P energy: -59.140 bonds (distance) P-C4' energy: -52.732 flat angles C4'-P-C4' energy: -46.159 flat angles P-C4'-P energy: -28.179 tors. eta vs tors. theta energy: -1.418 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: 1, replica: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -1000.788799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.788799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.788799 (E_RNA) where: Base-Base interactions energy: -661.809 where: short stacking energy: -310.198 Base-Backbone interact. energy: -0.435 local terms energy: -338.545137 where: bonds (distance) C4'-P energy: -63.234 bonds (distance) P-C4' energy: -62.442 flat angles C4'-P-C4' energy: -73.333 flat angles P-C4'-P energy: -42.421 tors. eta vs tors. theta energy: -97.115 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: 2, replica: 1 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -952.764988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.764988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.764988 (E_RNA) where: Base-Base interactions energy: -634.540 where: short stacking energy: -300.948 Base-Backbone interact. energy: 2.346 local terms energy: -320.571347 where: bonds (distance) C4'-P energy: -56.166 bonds (distance) P-C4' energy: -58.050 flat angles C4'-P-C4' energy: -70.201 flat angles P-C4'-P energy: -51.887 tors. eta vs tors. theta energy: -84.267 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: 3, replica: 9 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -954.037401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.037401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.037401 (E_RNA) where: Base-Base interactions energy: -655.377 where: short stacking energy: -256.412 Base-Backbone interact. energy: -2.341 local terms energy: -296.319417 where: bonds (distance) C4'-P energy: -62.821 bonds (distance) P-C4' energy: -60.081 flat angles C4'-P-C4' energy: -62.594 flat angles P-C4'-P energy: -46.190 tors. eta vs tors. theta energy: -64.633 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: 4, replica: 8 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -839.482760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.482760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.482760 (E_RNA) where: Base-Base interactions energy: -571.278 where: short stacking energy: -236.512 Base-Backbone interact. energy: -1.122 local terms energy: -267.082693 where: bonds (distance) C4'-P energy: -57.434 bonds (distance) P-C4' energy: -55.298 flat angles C4'-P-C4' energy: -57.365 flat angles P-C4'-P energy: -43.145 tors. eta vs tors. theta energy: -53.840 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: 348 Temperature: 1.100000 Total energy: -750.121996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.121996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.121996 (E_RNA) where: Base-Base interactions energy: -501.778 where: short stacking energy: -232.598 Base-Backbone interact. energy: -1.750 local terms energy: -246.594032 where: bonds (distance) C4'-P energy: -54.668 bonds (distance) P-C4' energy: -52.277 flat angles C4'-P-C4' energy: -51.416 flat angles P-C4'-P energy: -30.542 tors. eta vs tors. theta energy: -57.691 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: 6, replica: 4 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -683.357608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.357608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.357608 (E_RNA) where: Base-Base interactions energy: -454.150 where: short stacking energy: -207.601 Base-Backbone interact. energy: 3.595 local terms energy: -232.802694 where: bonds (distance) C4'-P energy: -50.714 bonds (distance) P-C4' energy: -47.108 flat angles C4'-P-C4' energy: -61.038 flat angles P-C4'-P energy: -33.696 tors. eta vs tors. theta energy: -40.247 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: 7, replica: 5 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -465.734232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.734232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.734232 (E_RNA) where: Base-Base interactions energy: -259.077 where: short stacking energy: -146.335 Base-Backbone interact. energy: -1.951 local terms energy: -204.706782 where: bonds (distance) C4'-P energy: -52.676 bonds (distance) P-C4' energy: -54.484 flat angles C4'-P-C4' energy: -47.611 flat angles P-C4'-P energy: -32.599 tors. eta vs tors. theta energy: -17.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -458.774871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.774871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.774871 (E_RNA) where: Base-Base interactions energy: -245.761 where: short stacking energy: -133.682 Base-Backbone interact. energy: -2.783 local terms energy: -210.230805 where: bonds (distance) C4'-P energy: -39.806 bonds (distance) P-C4' energy: -58.646 flat angles C4'-P-C4' energy: -60.544 flat angles P-C4'-P energy: -33.317 tors. eta vs tors. theta energy: -17.918 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: 9, replica: 2 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -363.418006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.418006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.418006 (E_RNA) where: Base-Base interactions energy: -184.296 where: short stacking energy: -116.841 Base-Backbone interact. energy: 0.778 local terms energy: -179.899743 where: bonds (distance) C4'-P energy: -50.606 bonds (distance) P-C4' energy: -50.115 flat angles C4'-P-C4' energy: -40.741 flat angles P-C4'-P energy: -30.052 tors. eta vs tors. theta energy: -8.386 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: 10, replica: 7 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -306.786350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.786350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.786350 (E_RNA) where: Base-Base interactions energy: -149.514 where: short stacking energy: -77.579 Base-Backbone interact. energy: 0.682 local terms energy: -157.954407 where: bonds (distance) C4'-P energy: -48.218 bonds (distance) P-C4' energy: -46.794 flat angles C4'-P-C4' energy: -48.154 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: 7.969 Dist. restrs. and SS energy: 0.000 (S_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: 349 Temperature: 0.900000 Total energy: -1040.403382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.403382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.403382 (E_RNA) where: Base-Base interactions energy: -695.280 where: short stacking energy: -317.277 Base-Backbone interact. energy: -0.701 local terms energy: -344.422147 where: bonds (distance) C4'-P energy: -68.478 bonds (distance) P-C4' energy: -65.295 flat angles C4'-P-C4' energy: -69.674 flat angles P-C4'-P energy: -42.931 tors. eta vs tors. theta energy: -98.045 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: 2, replica: 9 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -997.870679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.870679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.870679 (E_RNA) where: Base-Base interactions energy: -680.986 where: short stacking energy: -272.075 Base-Backbone interact. energy: -3.994 local terms energy: -312.891188 where: bonds (distance) C4'-P energy: -63.083 bonds (distance) P-C4' energy: -57.235 flat angles C4'-P-C4' energy: -69.018 flat angles P-C4'-P energy: -48.250 tors. eta vs tors. theta energy: -75.305 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: 3, replica: 1 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -906.126742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.126742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.126742 (E_RNA) where: Base-Base interactions energy: -610.334 where: short stacking energy: -285.162 Base-Backbone interact. energy: -0.323 local terms energy: -295.469084 where: bonds (distance) C4'-P energy: -50.561 bonds (distance) P-C4' energy: -64.559 flat angles C4'-P-C4' energy: -67.031 flat angles P-C4'-P energy: -37.120 tors. eta vs tors. theta energy: -76.197 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: 4, replica: 8 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -851.051964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.051964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.051964 (E_RNA) where: Base-Base interactions energy: -580.394 where: short stacking energy: -243.494 Base-Backbone interact. energy: -1.219 local terms energy: -269.438131 where: bonds (distance) C4'-P energy: -53.048 bonds (distance) P-C4' energy: -49.312 flat angles C4'-P-C4' energy: -69.327 flat angles P-C4'-P energy: -35.912 tors. eta vs tors. theta energy: -61.839 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: 3 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -757.104220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.104220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.104220 (E_RNA) where: Base-Base interactions energy: -491.964 where: short stacking energy: -240.387 Base-Backbone interact. energy: -0.810 local terms energy: -264.330970 where: bonds (distance) C4'-P energy: -57.109 bonds (distance) P-C4' energy: -53.442 flat angles C4'-P-C4' energy: -57.885 flat angles P-C4'-P energy: -38.874 tors. eta vs tors. theta energy: -57.021 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: 6, replica: 4 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -709.210592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.210592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.210592 (E_RNA) where: Base-Base interactions energy: -454.343 where: short stacking energy: -204.975 Base-Backbone interact. energy: 0.069 local terms energy: -254.937343 where: bonds (distance) C4'-P energy: -53.104 bonds (distance) P-C4' energy: -58.344 flat angles C4'-P-C4' energy: -51.831 flat angles P-C4'-P energy: -33.347 tors. eta vs tors. theta energy: -58.312 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: 5 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -475.236140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.236140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.236140 (E_RNA) where: Base-Base interactions energy: -276.237 where: short stacking energy: -144.724 Base-Backbone interact. energy: 5.130 local terms energy: -204.129030 where: bonds (distance) C4'-P energy: -52.617 bonds (distance) P-C4' energy: -45.673 flat angles C4'-P-C4' energy: -60.191 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -19.466 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: 8, replica: 10 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -482.315989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.315989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.315989 (E_RNA) where: Base-Base interactions energy: -277.008 where: short stacking energy: -133.510 Base-Backbone interact. energy: 2.612 local terms energy: -207.920085 where: bonds (distance) C4'-P energy: -53.864 bonds (distance) P-C4' energy: -55.220 flat angles C4'-P-C4' energy: -54.903 flat angles P-C4'-P energy: -28.494 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: 9, replica: 2 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -400.977896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.977896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.977896 (E_RNA) where: Base-Base interactions energy: -212.217 where: short stacking energy: -115.175 Base-Backbone interact. energy: -0.830 local terms energy: -187.930455 where: bonds (distance) C4'-P energy: -62.195 bonds (distance) P-C4' energy: -49.363 flat angles C4'-P-C4' energy: -53.584 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -1.862 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: 7 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -345.099577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.099577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.099577 (E_RNA) where: Base-Base interactions energy: -163.613 where: short stacking energy: -101.651 Base-Backbone interact. energy: -1.014 local terms energy: -180.472404 where: bonds (distance) C4'-P energy: -59.730 bonds (distance) P-C4' energy: -40.540 flat angles C4'-P-C4' energy: -47.256 flat angles P-C4'-P energy: -28.690 tors. eta vs tors. theta energy: -4.256 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: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1016.556510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.556510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.556510 (E_RNA) where: Base-Base interactions energy: -686.491 where: short stacking energy: -307.301 Base-Backbone interact. energy: -0.869 local terms energy: -329.195948 where: bonds (distance) C4'-P energy: -54.995 bonds (distance) P-C4' energy: -62.602 flat angles C4'-P-C4' energy: -67.680 flat angles P-C4'-P energy: -45.657 tors. eta vs tors. theta energy: -98.262 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: 2, replica: 9 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -965.718840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.718840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.718840 (E_RNA) where: Base-Base interactions energy: -666.987 where: short stacking energy: -270.527 Base-Backbone interact. energy: -1.727 local terms energy: -297.005051 where: bonds (distance) C4'-P energy: -51.947 bonds (distance) P-C4' energy: -54.281 flat angles C4'-P-C4' energy: -69.065 flat angles P-C4'-P energy: -52.137 tors. eta vs tors. theta energy: -69.575 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: 3, replica: 1 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -908.945985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.945985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.945985 (E_RNA) where: Base-Base interactions energy: -603.866 where: short stacking energy: -277.836 Base-Backbone interact. energy: -0.573 local terms energy: -304.506833 where: bonds (distance) C4'-P energy: -52.653 bonds (distance) P-C4' energy: -57.161 flat angles C4'-P-C4' energy: -64.564 flat angles P-C4'-P energy: -48.758 tors. eta vs tors. theta energy: -81.370 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: 4, replica: 8 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -884.911561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.911561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.911561 (E_RNA) where: Base-Base interactions energy: -595.012 where: short stacking energy: -264.370 Base-Backbone interact. energy: -1.817 local terms energy: -288.082047 where: bonds (distance) C4'-P energy: -53.943 bonds (distance) P-C4' energy: -65.055 flat angles C4'-P-C4' energy: -63.149 flat angles P-C4'-P energy: -31.065 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: 5, replica: 4 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -729.334942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.334942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.334942 (E_RNA) where: Base-Base interactions energy: -463.393 where: short stacking energy: -232.023 Base-Backbone interact. energy: -0.430 local terms energy: -265.512477 where: bonds (distance) C4'-P energy: -56.926 bonds (distance) P-C4' energy: -52.329 flat angles C4'-P-C4' energy: -58.760 flat angles P-C4'-P energy: -32.608 tors. eta vs tors. theta energy: -64.890 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: 6, replica: 3 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -732.386177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.386177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.386177 (E_RNA) where: Base-Base interactions energy: -477.186 where: short stacking energy: -209.448 Base-Backbone interact. energy: 2.176 local terms energy: -257.376496 where: bonds (distance) C4'-P energy: -66.112 bonds (distance) P-C4' energy: -55.481 flat angles C4'-P-C4' energy: -62.066 flat angles P-C4'-P energy: -35.491 tors. eta vs tors. theta energy: -38.226 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: 7, replica: 5 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -486.101494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.101494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.101494 (E_RNA) where: Base-Base interactions energy: -278.668 where: short stacking energy: -138.351 Base-Backbone interact. energy: -1.540 local terms energy: -205.893274 where: bonds (distance) C4'-P energy: -53.327 bonds (distance) P-C4' energy: -50.184 flat angles C4'-P-C4' energy: -52.772 flat angles P-C4'-P energy: -27.865 tors. eta vs tors. theta energy: -21.746 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: 8, replica: 10 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -464.023105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.023105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.023105 (E_RNA) where: Base-Base interactions energy: -248.912 where: short stacking energy: -146.692 Base-Backbone interact. energy: -1.227 local terms energy: -213.884271 where: bonds (distance) C4'-P energy: -48.805 bonds (distance) P-C4' energy: -56.332 flat angles C4'-P-C4' energy: -46.458 flat angles P-C4'-P energy: -33.613 tors. eta vs tors. theta energy: -28.676 Dist. restrs. and SS energy: 0.000 (S_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: 350 Temperature: 1.300000 Total energy: -372.622093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.622093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.622093 (E_RNA) where: Base-Base interactions energy: -167.603 where: short stacking energy: -83.785 Base-Backbone interact. energy: -0.311 local terms energy: -204.707338 where: bonds (distance) C4'-P energy: -62.711 bonds (distance) P-C4' energy: -64.893 flat angles C4'-P-C4' energy: -37.279 flat angles P-C4'-P energy: -35.676 tors. eta vs tors. theta energy: -4.149 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: 7 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -316.897142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.897142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.897142 (E_RNA) where: Base-Base interactions energy: -167.521 where: short stacking energy: -97.912 Base-Backbone interact. energy: -1.038 local terms energy: -148.338582 where: bonds (distance) C4'-P energy: -38.462 bonds (distance) P-C4' energy: -42.891 flat angles C4'-P-C4' energy: -40.095 flat angles P-C4'-P energy: -27.440 tors. eta vs tors. theta energy: 0.550 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: 1, replica: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -1016.311543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.311543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.311543 (E_RNA) where: Base-Base interactions energy: -678.773 where: short stacking energy: -302.214 Base-Backbone interact. energy: -0.880 local terms energy: -336.658585 where: bonds (distance) C4'-P energy: -63.983 bonds (distance) P-C4' energy: -66.742 flat angles C4'-P-C4' energy: -68.260 flat angles P-C4'-P energy: -38.996 tors. eta vs tors. theta energy: -98.676 Dist. restrs. and SS energy: 0.000 (S_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: 351 Temperature: 0.950000 Total energy: -957.963327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.963327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.963327 (E_RNA) where: Base-Base interactions energy: -660.377 where: short stacking energy: -275.092 Base-Backbone interact. energy: -1.636 local terms energy: -295.950743 where: bonds (distance) C4'-P energy: -60.466 bonds (distance) P-C4' energy: -57.668 flat angles C4'-P-C4' energy: -64.367 flat angles P-C4'-P energy: -40.471 tors. eta vs tors. theta energy: -72.979 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: 3, replica: 1 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -927.240053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.240053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.240053 (E_RNA) where: Base-Base interactions energy: -625.846 where: short stacking energy: -290.943 Base-Backbone interact. energy: 0.317 local terms energy: -301.711299 where: bonds (distance) C4'-P energy: -51.854 bonds (distance) P-C4' energy: -63.696 flat angles C4'-P-C4' energy: -62.008 flat angles P-C4'-P energy: -42.293 tors. eta vs tors. theta energy: -81.862 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: 4, replica: 8 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -862.129628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.129628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.129628 (E_RNA) where: Base-Base interactions energy: -585.609 where: short stacking energy: -251.614 Base-Backbone interact. energy: -1.358 local terms energy: -275.162599 where: bonds (distance) C4'-P energy: -66.001 bonds (distance) P-C4' energy: -48.851 flat angles C4'-P-C4' energy: -51.497 flat angles P-C4'-P energy: -43.653 tors. eta vs tors. theta energy: -65.160 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: 5, replica: 4 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -714.378286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.378286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.378286 (E_RNA) where: Base-Base interactions energy: -443.378 where: short stacking energy: -226.231 Base-Backbone interact. energy: -3.330 local terms energy: -267.670296 where: bonds (distance) C4'-P energy: -54.770 bonds (distance) P-C4' energy: -56.768 flat angles C4'-P-C4' energy: -58.275 flat angles P-C4'-P energy: -36.808 tors. eta vs tors. theta energy: -61.048 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: 6, replica: 3 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -716.882429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.882429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.882429 (E_RNA) where: Base-Base interactions energy: -455.187 where: short stacking energy: -215.113 Base-Backbone interact. energy: -0.210 local terms energy: -261.485306 where: bonds (distance) C4'-P energy: -50.821 bonds (distance) P-C4' energy: -62.502 flat angles C4'-P-C4' energy: -65.566 flat angles P-C4'-P energy: -35.296 tors. eta vs tors. theta energy: -47.301 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: 7, replica: 5 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -486.968973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.968973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.968973 (E_RNA) where: Base-Base interactions energy: -273.041 where: short stacking energy: -151.554 Base-Backbone interact. energy: -0.394 local terms energy: -213.534288 where: bonds (distance) C4'-P energy: -55.299 bonds (distance) P-C4' energy: -45.066 flat angles C4'-P-C4' energy: -51.267 flat angles P-C4'-P energy: -34.808 tors. eta vs tors. theta energy: -27.095 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: 8, replica: 10 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -449.404836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.404836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.404836 (E_RNA) where: Base-Base interactions energy: -258.851 where: short stacking energy: -135.867 Base-Backbone interact. energy: -1.229 local terms energy: -189.325045 where: bonds (distance) C4'-P energy: -38.681 bonds (distance) P-C4' energy: -48.071 flat angles C4'-P-C4' energy: -50.336 flat angles P-C4'-P energy: -36.303 tors. eta vs tors. theta energy: -15.934 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: 9, replica: 2 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -388.149600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.149600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.149600 (E_RNA) where: Base-Base interactions energy: -202.746 where: short stacking energy: -102.704 Base-Backbone interact. energy: -0.055 local terms energy: -185.348058 where: bonds (distance) C4'-P energy: -46.618 bonds (distance) P-C4' energy: -55.774 flat angles C4'-P-C4' energy: -42.049 flat angles P-C4'-P energy: -33.553 tors. eta vs tors. theta energy: -7.354 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: 7 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -318.146683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.146683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.146683 (E_RNA) where: Base-Base interactions energy: -160.104 where: short stacking energy: -103.310 Base-Backbone interact. energy: 2.968 local terms energy: -161.011395 where: bonds (distance) C4'-P energy: -54.382 bonds (distance) P-C4' energy: -45.534 flat angles C4'-P-C4' energy: -39.094 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -5.249 Dist. restrs. and SS energy: 0.000 (S_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: 352 Temperature: 0.900000 Total energy: -1003.977737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.977737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.977737 (E_RNA) where: Base-Base interactions energy: -680.621 where: short stacking energy: -321.447 Base-Backbone interact. energy: 1.988 local terms energy: -325.344617 where: bonds (distance) C4'-P energy: -57.859 bonds (distance) P-C4' energy: -65.170 flat angles C4'-P-C4' energy: -65.205 flat angles P-C4'-P energy: -44.192 tors. eta vs tors. theta energy: -92.918 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: 2, replica: 9 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -958.322305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.322305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.322305 (E_RNA) where: Base-Base interactions energy: -670.082 where: short stacking energy: -296.506 Base-Backbone interact. energy: 3.673 local terms energy: -291.912446 where: bonds (distance) C4'-P energy: -47.602 bonds (distance) P-C4' energy: -57.589 flat angles C4'-P-C4' energy: -64.337 flat angles P-C4'-P energy: -44.295 tors. eta vs tors. theta energy: -78.089 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: 3, replica: 8 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -886.453480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.453480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.453480 (E_RNA) where: Base-Base interactions energy: -593.888 where: short stacking energy: -258.368 Base-Backbone interact. energy: -0.583 local terms energy: -291.983330 where: bonds (distance) C4'-P energy: -53.228 bonds (distance) P-C4' energy: -64.978 flat angles C4'-P-C4' energy: -61.448 flat angles P-C4'-P energy: -43.189 tors. eta vs tors. theta energy: -69.140 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: 4, replica: 1 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -892.188426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.188426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.188426 (E_RNA) where: Base-Base interactions energy: -587.175 where: short stacking energy: -263.612 Base-Backbone interact. energy: -2.176 local terms energy: -302.837123 where: bonds (distance) C4'-P energy: -55.823 bonds (distance) P-C4' energy: -56.237 flat angles C4'-P-C4' energy: -66.701 flat angles P-C4'-P energy: -46.140 tors. eta vs tors. theta energy: -77.936 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: 5, replica: 3 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -761.470253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.470253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.470253 (E_RNA) where: Base-Base interactions energy: -485.325 where: short stacking energy: -242.446 Base-Backbone interact. energy: -1.406 local terms energy: -274.739136 where: bonds (distance) C4'-P energy: -58.123 bonds (distance) P-C4' energy: -53.182 flat angles C4'-P-C4' energy: -64.144 flat angles P-C4'-P energy: -44.049 tors. eta vs tors. theta energy: -55.241 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: 4 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -641.745434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.745434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.745434 (E_RNA) where: Base-Base interactions energy: -403.460 where: short stacking energy: -200.006 Base-Backbone interact. energy: -3.282 local terms energy: -235.002735 where: bonds (distance) C4'-P energy: -54.694 bonds (distance) P-C4' energy: -51.283 flat angles C4'-P-C4' energy: -54.275 flat angles P-C4'-P energy: -31.422 tors. eta vs tors. theta energy: -43.329 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: 7, replica: 10 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -477.191846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.191846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.191846 (E_RNA) where: Base-Base interactions energy: -275.741 where: short stacking energy: -144.639 Base-Backbone interact. energy: 1.539 local terms energy: -202.989647 where: bonds (distance) C4'-P energy: -43.235 bonds (distance) P-C4' energy: -54.473 flat angles C4'-P-C4' energy: -54.167 flat angles P-C4'-P energy: -42.326 tors. eta vs tors. theta energy: -8.789 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: 8, replica: 5 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -467.498674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.498674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.498674 (E_RNA) where: Base-Base interactions energy: -267.474 where: short stacking energy: -152.669 Base-Backbone interact. energy: -0.463 local terms energy: -199.562458 where: bonds (distance) C4'-P energy: -44.585 bonds (distance) P-C4' energy: -52.666 flat angles C4'-P-C4' energy: -58.131 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -21.229 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: 352 Temperature: 1.300000 Total energy: -344.545061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.545061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.545061 (E_RNA) where: Base-Base interactions energy: -172.406 where: short stacking energy: -101.965 Base-Backbone interact. energy: 0.052 local terms energy: -172.191531 where: bonds (distance) C4'-P energy: -47.088 bonds (distance) P-C4' energy: -56.844 flat angles C4'-P-C4' energy: -42.693 flat angles P-C4'-P energy: -33.162 tors. eta vs tors. theta energy: 7.595 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: 10, replica: 2 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -349.421670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.421670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.421670 (E_RNA) where: Base-Base interactions energy: -158.369 where: short stacking energy: -106.515 Base-Backbone interact. energy: -1.047 local terms energy: -190.005796 where: bonds (distance) C4'-P energy: -44.828 bonds (distance) P-C4' energy: -59.448 flat angles C4'-P-C4' energy: -56.141 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -5.544 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: 6 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1018.406064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.406064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.406064 (E_RNA) where: Base-Base interactions energy: -695.754 where: short stacking energy: -314.834 Base-Backbone interact. energy: -0.085 local terms energy: -322.567457 where: bonds (distance) C4'-P energy: -51.816 bonds (distance) P-C4' energy: -64.585 flat angles C4'-P-C4' energy: -69.289 flat angles P-C4'-P energy: -42.515 tors. eta vs tors. theta energy: -94.363 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: 2, replica: 9 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -970.901981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.901981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.901981 (E_RNA) where: Base-Base interactions energy: -681.829 where: short stacking energy: -282.271 Base-Backbone interact. energy: -2.258 local terms energy: -286.814397 where: bonds (distance) C4'-P energy: -51.055 bonds (distance) P-C4' energy: -62.153 flat angles C4'-P-C4' energy: -63.070 flat angles P-C4'-P energy: -38.451 tors. eta vs tors. theta energy: -72.085 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: 3, replica: 8 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -886.075135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.075135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.075135 (E_RNA) where: Base-Base interactions energy: -597.750 where: short stacking energy: -261.154 Base-Backbone interact. energy: -0.871 local terms energy: -287.454028 where: bonds (distance) C4'-P energy: -63.483 bonds (distance) P-C4' energy: -53.152 flat angles C4'-P-C4' energy: -62.849 flat angles P-C4'-P energy: -48.687 tors. eta vs tors. theta energy: -59.283 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: 4, replica: 1 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -888.530963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.530963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.530963 (E_RNA) where: Base-Base interactions energy: -590.376 where: short stacking energy: -255.146 Base-Backbone interact. energy: -0.914 local terms energy: -297.240240 where: bonds (distance) C4'-P energy: -57.581 bonds (distance) P-C4' energy: -59.896 flat angles C4'-P-C4' energy: -70.695 flat angles P-C4'-P energy: -33.232 tors. eta vs tors. theta energy: -75.836 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: 5, replica: 3 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -747.700151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.700151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.700151 (E_RNA) where: Base-Base interactions energy: -476.575 where: short stacking energy: -228.138 Base-Backbone interact. energy: -0.025 local terms energy: -271.099572 where: bonds (distance) C4'-P energy: -47.565 bonds (distance) P-C4' energy: -60.769 flat angles C4'-P-C4' energy: -59.488 flat angles P-C4'-P energy: -43.435 tors. eta vs tors. theta energy: -59.843 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: 4 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -643.213843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.213843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.213843 (E_RNA) where: Base-Base interactions energy: -402.368 where: short stacking energy: -206.022 Base-Backbone interact. energy: -0.758 local terms energy: -240.087896 where: bonds (distance) C4'-P energy: -47.395 bonds (distance) P-C4' energy: -49.787 flat angles C4'-P-C4' energy: -63.363 flat angles P-C4'-P energy: -35.874 tors. eta vs tors. theta energy: -43.669 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: 10 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -492.931443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.931443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.931443 (E_RNA) where: Base-Base interactions energy: -287.401 where: short stacking energy: -160.019 Base-Backbone interact. energy: -1.082 local terms energy: -204.448414 where: bonds (distance) C4'-P energy: -52.516 bonds (distance) P-C4' energy: -56.906 flat angles C4'-P-C4' energy: -36.785 flat angles P-C4'-P energy: -31.030 tors. eta vs tors. theta energy: -27.211 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: 5 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -528.365603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.365603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.365603 (E_RNA) where: Base-Base interactions energy: -339.177 where: short stacking energy: -158.801 Base-Backbone interact. energy: -0.345 local terms energy: -188.842985 where: bonds (distance) C4'-P energy: -41.458 bonds (distance) P-C4' energy: -52.631 flat angles C4'-P-C4' energy: -52.791 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -21.266 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: 7 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -353.690824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.690824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.690824 (E_RNA) where: Base-Base interactions energy: -181.845 where: short stacking energy: -128.512 Base-Backbone interact. energy: -0.539 local terms energy: -171.306224 where: bonds (distance) C4'-P energy: -45.436 bonds (distance) P-C4' energy: -44.407 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -35.049 tors. eta vs tors. theta energy: -12.015 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: 2 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -327.087738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.087738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.087738 (E_RNA) where: Base-Base interactions energy: -160.194 where: short stacking energy: -108.026 Base-Backbone interact. energy: -2.091 local terms energy: -164.802416 where: bonds (distance) C4'-P energy: -52.045 bonds (distance) P-C4' energy: -51.055 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -33.529 tors. eta vs tors. theta energy: 6.107 Dist. restrs. and SS energy: 0.000 (S_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: 354 Temperature: 0.900000 Total energy: -1001.907623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.907623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.907623 (E_RNA) where: Base-Base interactions energy: -666.812 where: short stacking energy: -305.498 Base-Backbone interact. energy: -1.375 local terms energy: -333.721333 where: bonds (distance) C4'-P energy: -61.999 bonds (distance) P-C4' energy: -68.780 flat angles C4'-P-C4' energy: -69.931 flat angles P-C4'-P energy: -45.556 tors. eta vs tors. theta energy: -87.455 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: 2, replica: 9 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -972.489842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.489842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.489842 (E_RNA) where: Base-Base interactions energy: -676.452 where: short stacking energy: -281.621 Base-Backbone interact. energy: -0.113 local terms energy: -295.925076 where: bonds (distance) C4'-P energy: -51.963 bonds (distance) P-C4' energy: -62.360 flat angles C4'-P-C4' energy: -66.038 flat angles P-C4'-P energy: -40.279 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: 3, replica: 8 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -896.000598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.000598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.000598 (E_RNA) where: Base-Base interactions energy: -597.143 where: short stacking energy: -268.857 Base-Backbone interact. energy: -0.356 local terms energy: -298.501836 where: bonds (distance) C4'-P energy: -61.078 bonds (distance) P-C4' energy: -60.057 flat angles C4'-P-C4' energy: -66.520 flat angles P-C4'-P energy: -41.048 tors. eta vs tors. theta energy: -69.799 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: 4, replica: 1 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -863.159768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.159768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.159768 (E_RNA) where: Base-Base interactions energy: -576.959 where: short stacking energy: -262.192 Base-Backbone interact. energy: -0.078 local terms energy: -286.123395 where: bonds (distance) C4'-P energy: -54.910 bonds (distance) P-C4' energy: -57.903 flat angles C4'-P-C4' energy: -60.379 flat angles P-C4'-P energy: -41.090 tors. eta vs tors. theta energy: -71.842 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: 354 Temperature: 1.100000 Total energy: -765.939052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.939052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.939052 (E_RNA) where: Base-Base interactions energy: -486.045 where: short stacking energy: -245.811 Base-Backbone interact. energy: -0.554 local terms energy: -279.339625 where: bonds (distance) C4'-P energy: -46.690 bonds (distance) P-C4' energy: -60.662 flat angles C4'-P-C4' energy: -54.473 flat angles P-C4'-P energy: -44.953 tors. eta vs tors. theta energy: -72.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -659.906553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.906553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.906553 (E_RNA) where: Base-Base interactions energy: -401.675 where: short stacking energy: -198.257 Base-Backbone interact. energy: 0.197 local terms energy: -258.428668 where: bonds (distance) C4'-P energy: -58.588 bonds (distance) P-C4' energy: -64.632 flat angles C4'-P-C4' energy: -59.708 flat angles P-C4'-P energy: -32.139 tors. eta vs tors. theta energy: -43.362 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: 7, replica: 5 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -575.269770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.269770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.269770 (E_RNA) where: Base-Base interactions energy: -365.984 where: short stacking energy: -157.273 Base-Backbone interact. energy: 8.843 local terms energy: -218.129411 where: bonds (distance) C4'-P energy: -48.245 bonds (distance) P-C4' energy: -55.884 flat angles C4'-P-C4' energy: -49.311 flat angles P-C4'-P energy: -34.981 tors. eta vs tors. theta energy: -29.708 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: 10 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -463.037496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.037496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.037496 (E_RNA) where: Base-Base interactions energy: -260.908 where: short stacking energy: -143.203 Base-Backbone interact. energy: -1.955 local terms energy: -200.174834 where: bonds (distance) C4'-P energy: -58.864 bonds (distance) P-C4' energy: -55.036 flat angles C4'-P-C4' energy: -42.618 flat angles P-C4'-P energy: -27.335 tors. eta vs tors. theta energy: -16.322 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: 9, replica: 7 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -337.238247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.238247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.238247 (E_RNA) where: Base-Base interactions energy: -147.327 where: short stacking energy: -100.077 Base-Backbone interact. energy: 0.609 local terms energy: -190.520141 where: bonds (distance) C4'-P energy: -38.735 bonds (distance) P-C4' energy: -64.074 flat angles C4'-P-C4' energy: -46.780 flat angles P-C4'-P energy: -30.974 tors. eta vs tors. theta energy: -9.957 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: 10, replica: 2 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -339.519553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.519553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.519553 (E_RNA) where: Base-Base interactions energy: -153.401 where: short stacking energy: -91.287 Base-Backbone interact. energy: -1.427 local terms energy: -184.691645 where: bonds (distance) C4'-P energy: -48.621 bonds (distance) P-C4' energy: -58.443 flat angles C4'-P-C4' energy: -48.153 flat angles P-C4'-P energy: -31.486 tors. eta vs tors. theta energy: 2.011 Dist. restrs. and SS energy: 0.000 (S_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: 355 Temperature: 0.900000 Total energy: -994.745565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.745565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.745565 (E_RNA) where: Base-Base interactions energy: -673.914 where: short stacking energy: -301.455 Base-Backbone interact. energy: -1.785 local terms energy: -319.046666 where: bonds (distance) C4'-P energy: -61.901 bonds (distance) P-C4' energy: -58.830 flat angles C4'-P-C4' energy: -69.056 flat angles P-C4'-P energy: -40.215 tors. eta vs tors. theta energy: -89.045 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: 2, replica: 9 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -950.248535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.248535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.248535 (E_RNA) where: Base-Base interactions energy: -633.459 where: short stacking energy: -244.572 Base-Backbone interact. energy: -2.919 local terms energy: -313.871264 where: bonds (distance) C4'-P energy: -59.041 bonds (distance) P-C4' energy: -67.643 flat angles C4'-P-C4' energy: -69.351 flat angles P-C4'-P energy: -45.813 tors. eta vs tors. theta energy: -72.023 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: 3, replica: 8 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -878.911925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.911925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.911925 (E_RNA) where: Base-Base interactions energy: -594.393 where: short stacking energy: -264.474 Base-Backbone interact. energy: -1.429 local terms energy: -283.089227 where: bonds (distance) C4'-P energy: -56.458 bonds (distance) P-C4' energy: -61.796 flat angles C4'-P-C4' energy: -62.057 flat angles P-C4'-P energy: -40.051 tors. eta vs tors. theta energy: -62.726 Dist. restrs. and SS energy: 0.000 (S_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: 355 Temperature: 1.050000 Total energy: -865.649728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.649728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.649728 (E_RNA) where: Base-Base interactions energy: -554.581 where: short stacking energy: -257.689 Base-Backbone interact. energy: -1.958 local terms energy: -309.111197 where: bonds (distance) C4'-P energy: -56.616 bonds (distance) P-C4' energy: -68.635 flat angles C4'-P-C4' energy: -65.857 flat angles P-C4'-P energy: -45.441 tors. eta vs tors. theta energy: -72.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -753.708019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.708019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.708019 (E_RNA) where: Base-Base interactions energy: -498.986 where: short stacking energy: -232.579 Base-Backbone interact. energy: 0.718 local terms energy: -255.439679 where: bonds (distance) C4'-P energy: -49.290 bonds (distance) P-C4' energy: -56.150 flat angles C4'-P-C4' energy: -53.497 flat angles P-C4'-P energy: -38.916 tors. eta vs tors. theta energy: -57.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -635.797956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.797956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.797956 (E_RNA) where: Base-Base interactions energy: -389.739 where: short stacking energy: -195.425 Base-Backbone interact. energy: 0.612 local terms energy: -246.671429 where: bonds (distance) C4'-P energy: -53.207 bonds (distance) P-C4' energy: -53.340 flat angles C4'-P-C4' energy: -58.412 flat angles P-C4'-P energy: -40.244 tors. eta vs tors. theta energy: -41.469 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: 7, replica: 4 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -603.984929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.984929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.984929 (E_RNA) where: Base-Base interactions energy: -357.616 where: short stacking energy: -183.894 Base-Backbone interact. energy: -1.276 local terms energy: -245.092275 where: bonds (distance) C4'-P energy: -50.456 bonds (distance) P-C4' energy: -52.059 flat angles C4'-P-C4' energy: -52.868 flat angles P-C4'-P energy: -33.435 tors. eta vs tors. theta energy: -56.273 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: 8, replica: 10 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -461.985114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.985114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.985114 (E_RNA) where: Base-Base interactions energy: -236.839 where: short stacking energy: -118.524 Base-Backbone interact. energy: -0.353 local terms energy: -224.793141 where: bonds (distance) C4'-P energy: -49.608 bonds (distance) P-C4' energy: -63.346 flat angles C4'-P-C4' energy: -55.159 flat angles P-C4'-P energy: -33.726 tors. eta vs tors. theta energy: -22.955 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: 7 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -344.157936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.157936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.157936 (E_RNA) where: Base-Base interactions energy: -166.375 where: short stacking energy: -113.969 Base-Backbone interact. energy: -2.269 local terms energy: -175.513648 where: bonds (distance) C4'-P energy: -50.612 bonds (distance) P-C4' energy: -47.785 flat angles C4'-P-C4' energy: -44.535 flat angles P-C4'-P energy: -32.555 tors. eta vs tors. theta energy: -0.027 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: 10, replica: 2 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -339.125255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.125255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.125255 (E_RNA) where: Base-Base interactions energy: -172.316 where: short stacking energy: -88.481 Base-Backbone interact. energy: -2.546 local terms energy: -164.263576 where: bonds (distance) C4'-P energy: -48.360 bonds (distance) P-C4' energy: -33.155 flat angles C4'-P-C4' energy: -54.881 flat angles P-C4'-P energy: -31.030 tors. eta vs tors. theta energy: 3.163 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: 6 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1017.983151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.983151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.983151 (E_RNA) where: Base-Base interactions energy: -688.727 where: short stacking energy: -301.194 Base-Backbone interact. energy: -0.881 local terms energy: -328.375117 where: bonds (distance) C4'-P energy: -56.457 bonds (distance) P-C4' energy: -60.542 flat angles C4'-P-C4' energy: -62.405 flat angles P-C4'-P energy: -54.327 tors. eta vs tors. theta energy: -94.643 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: 2, replica: 9 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -955.877400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.877400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.877400 (E_RNA) where: Base-Base interactions energy: -655.755 where: short stacking energy: -272.734 Base-Backbone interact. energy: -0.372 local terms energy: -299.750760 where: bonds (distance) C4'-P energy: -63.887 bonds (distance) P-C4' energy: -50.775 flat angles C4'-P-C4' energy: -66.335 flat angles P-C4'-P energy: -47.952 tors. eta vs tors. theta energy: -70.801 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: 3, replica: 8 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -887.687244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.687244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.687244 (E_RNA) where: Base-Base interactions energy: -581.126 where: short stacking energy: -259.308 Base-Backbone interact. energy: -0.907 local terms energy: -305.654340 where: bonds (distance) C4'-P energy: -56.780 bonds (distance) P-C4' energy: -58.708 flat angles C4'-P-C4' energy: -67.171 flat angles P-C4'-P energy: -48.725 tors. eta vs tors. theta energy: -74.270 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: 4, replica: 1 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -867.220706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.220706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.220706 (E_RNA) where: Base-Base interactions energy: -568.259 where: short stacking energy: -269.546 Base-Backbone interact. energy: -2.425 local terms energy: -296.536649 where: bonds (distance) C4'-P energy: -51.230 bonds (distance) P-C4' energy: -59.465 flat angles C4'-P-C4' energy: -60.924 flat angles P-C4'-P energy: -48.716 tors. eta vs tors. theta energy: -76.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -770.658978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.658978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.658978 (E_RNA) where: Base-Base interactions energy: -496.612 where: short stacking energy: -218.799 Base-Backbone interact. energy: -0.784 local terms energy: -273.262916 where: bonds (distance) C4'-P energy: -57.831 bonds (distance) P-C4' energy: -65.271 flat angles C4'-P-C4' energy: -56.051 flat angles P-C4'-P energy: -41.479 tors. eta vs tors. theta energy: -52.632 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: 5 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -604.958166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.958166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.958166 (E_RNA) where: Base-Base interactions energy: -378.836 where: short stacking energy: -178.126 Base-Backbone interact. energy: -0.597 local terms energy: -225.524356 where: bonds (distance) C4'-P energy: -54.965 bonds (distance) P-C4' energy: -53.527 flat angles C4'-P-C4' energy: -50.959 flat angles P-C4'-P energy: -31.610 tors. eta vs tors. theta energy: -34.464 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: 7, replica: 4 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -604.824645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.824645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.824645 (E_RNA) where: Base-Base interactions energy: -365.822 where: short stacking energy: -163.461 Base-Backbone interact. energy: -0.797 local terms energy: -238.205171 where: bonds (distance) C4'-P energy: -57.156 bonds (distance) P-C4' energy: -63.703 flat angles C4'-P-C4' energy: -56.300 flat angles P-C4'-P energy: -31.722 tors. eta vs tors. theta energy: -29.325 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: 8, replica: 10 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -460.340624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.340624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.340624 (E_RNA) where: Base-Base interactions energy: -242.131 where: short stacking energy: -140.945 Base-Backbone interact. energy: -1.418 local terms energy: -216.791373 where: bonds (distance) C4'-P energy: -53.365 bonds (distance) P-C4' energy: -47.642 flat angles C4'-P-C4' energy: -54.376 flat angles P-C4'-P energy: -35.293 tors. eta vs tors. theta energy: -26.115 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: 9, replica: 2 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -358.812741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.812741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.812741 (E_RNA) where: Base-Base interactions energy: -177.251 where: short stacking energy: -94.927 Base-Backbone interact. energy: 0.697 local terms energy: -182.258643 where: bonds (distance) C4'-P energy: -53.574 bonds (distance) P-C4' energy: -51.086 flat angles C4'-P-C4' energy: -52.958 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -0.267 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: 10, replica: 7 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -341.330422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.330422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.330422 (E_RNA) where: Base-Base interactions energy: -164.451 where: short stacking energy: -99.983 Base-Backbone interact. energy: -0.683 local terms energy: -176.196790 where: bonds (distance) C4'-P energy: -46.055 bonds (distance) P-C4' energy: -53.551 flat angles C4'-P-C4' energy: -38.978 flat angles P-C4'-P energy: -28.962 tors. eta vs tors. theta energy: -8.650 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: 6 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -1008.466262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.466262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.466262 (E_RNA) where: Base-Base interactions energy: -671.649 where: short stacking energy: -293.147 Base-Backbone interact. energy: -1.415 local terms energy: -335.402162 where: bonds (distance) C4'-P energy: -59.386 bonds (distance) P-C4' energy: -63.650 flat angles C4'-P-C4' energy: -66.903 flat angles P-C4'-P energy: -51.275 tors. eta vs tors. theta energy: -94.188 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: 2, replica: 9 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -951.319908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.319908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.319908 (E_RNA) where: Base-Base interactions energy: -657.893 where: short stacking energy: -277.347 Base-Backbone interact. energy: -2.424 local terms energy: -291.003517 where: bonds (distance) C4'-P energy: -58.853 bonds (distance) P-C4' energy: -55.179 flat angles C4'-P-C4' energy: -62.082 flat angles P-C4'-P energy: -40.523 tors. eta vs tors. theta energy: -74.366 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: 8 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -884.983630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.983630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.983630 (E_RNA) where: Base-Base interactions energy: -611.428 where: short stacking energy: -257.131 Base-Backbone interact. energy: -1.856 local terms energy: -271.699018 where: bonds (distance) C4'-P energy: -51.855 bonds (distance) P-C4' energy: -47.651 flat angles C4'-P-C4' energy: -66.932 flat angles P-C4'-P energy: -38.181 tors. eta vs tors. theta energy: -67.080 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: 4, replica: 1 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -900.485123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.485123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.485123 (E_RNA) where: Base-Base interactions energy: -594.455 where: short stacking energy: -277.757 Base-Backbone interact. energy: -1.191 local terms energy: -304.838986 where: bonds (distance) C4'-P energy: -58.729 bonds (distance) P-C4' energy: -56.694 flat angles C4'-P-C4' energy: -67.359 flat angles P-C4'-P energy: -41.379 tors. eta vs tors. theta energy: -80.678 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: 357 Temperature: 1.100000 Total energy: -737.745299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.745299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.745299 (E_RNA) where: Base-Base interactions energy: -467.843 where: short stacking energy: -229.739 Base-Backbone interact. energy: -0.829 local terms energy: -269.072913 where: bonds (distance) C4'-P energy: -49.865 bonds (distance) P-C4' energy: -52.720 flat angles C4'-P-C4' energy: -67.134 flat angles P-C4'-P energy: -36.560 tors. eta vs tors. theta energy: -62.793 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: 6, replica: 4 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -653.397809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.397809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.397809 (E_RNA) where: Base-Base interactions energy: -404.114 where: short stacking energy: -193.512 Base-Backbone interact. energy: -0.093 local terms energy: -249.190541 where: bonds (distance) C4'-P energy: -47.596 bonds (distance) P-C4' energy: -51.538 flat angles C4'-P-C4' energy: -59.781 flat angles P-C4'-P energy: -37.354 tors. eta vs tors. theta energy: -52.921 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: 7, replica: 5 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -581.421328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.421328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.421328 (E_RNA) where: Base-Base interactions energy: -362.763 where: short stacking energy: -187.769 Base-Backbone interact. energy: 1.322 local terms energy: -219.980319 where: bonds (distance) C4'-P energy: -44.730 bonds (distance) P-C4' energy: -47.333 flat angles C4'-P-C4' energy: -49.275 flat angles P-C4'-P energy: -31.519 tors. eta vs tors. theta energy: -47.124 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: 10 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -466.713408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.713408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.713408 (E_RNA) where: Base-Base interactions energy: -261.365 where: short stacking energy: -130.468 Base-Backbone interact. energy: -0.416 local terms energy: -204.932639 where: bonds (distance) C4'-P energy: -38.383 bonds (distance) P-C4' energy: -58.522 flat angles C4'-P-C4' energy: -57.247 flat angles P-C4'-P energy: -30.548 tors. eta vs tors. theta energy: -20.233 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: 9, replica: 2 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -395.474068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.474068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.474068 (E_RNA) where: Base-Base interactions energy: -216.614 where: short stacking energy: -126.575 Base-Backbone interact. energy: 0.957 local terms energy: -179.816521 where: bonds (distance) C4'-P energy: -44.353 bonds (distance) P-C4' energy: -52.716 flat angles C4'-P-C4' energy: -38.032 flat angles P-C4'-P energy: -30.702 tors. eta vs tors. theta energy: -14.013 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: 10, replica: 7 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -338.468795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.468795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.468795 (E_RNA) where: Base-Base interactions energy: -179.616 where: short stacking energy: -89.329 Base-Backbone interact. energy: -1.570 local terms energy: -157.281902 where: bonds (distance) C4'-P energy: -39.689 bonds (distance) P-C4' energy: -53.691 flat angles C4'-P-C4' energy: -42.892 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: 2.881 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: 1, replica: 6 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -998.124834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.124834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.124834 (E_RNA) where: Base-Base interactions energy: -675.035 where: short stacking energy: -299.852 Base-Backbone interact. energy: -0.132 local terms energy: -322.957962 where: bonds (distance) C4'-P energy: -59.425 bonds (distance) P-C4' energy: -61.025 flat angles C4'-P-C4' energy: -63.816 flat angles P-C4'-P energy: -48.079 tors. eta vs tors. theta energy: -90.613 Dist. restrs. and SS energy: 0.000 (S_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: 358 Temperature: 0.950000 Total energy: -973.923665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.923665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.923665 (E_RNA) where: Base-Base interactions energy: -669.653 where: short stacking energy: -285.147 Base-Backbone interact. energy: -2.843 local terms energy: -301.427300 where: bonds (distance) C4'-P energy: -55.300 bonds (distance) P-C4' energy: -61.644 flat angles C4'-P-C4' energy: -59.072 flat angles P-C4'-P energy: -50.751 tors. eta vs tors. theta energy: -74.660 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: 3, replica: 1 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -907.215102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.215102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.215102 (E_RNA) where: Base-Base interactions energy: -588.379 where: short stacking energy: -278.658 Base-Backbone interact. energy: -1.244 local terms energy: -317.592225 where: bonds (distance) C4'-P energy: -46.855 bonds (distance) P-C4' energy: -67.357 flat angles C4'-P-C4' energy: -70.647 flat angles P-C4'-P energy: -53.490 tors. eta vs tors. theta energy: -79.244 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: 4, replica: 8 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -876.885619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.885619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.885619 (E_RNA) where: Base-Base interactions energy: -601.056 where: short stacking energy: -252.191 Base-Backbone interact. energy: 0.147 local terms energy: -275.975671 where: bonds (distance) C4'-P energy: -54.834 bonds (distance) P-C4' energy: -55.004 flat angles C4'-P-C4' energy: -62.717 flat angles P-C4'-P energy: -35.722 tors. eta vs tors. theta energy: -67.698 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: 5, replica: 3 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -772.815954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.815954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.815954 (E_RNA) where: Base-Base interactions energy: -496.162 where: short stacking energy: -244.109 Base-Backbone interact. energy: -0.443 local terms energy: -276.210388 where: bonds (distance) C4'-P energy: -60.293 bonds (distance) P-C4' energy: -51.101 flat angles C4'-P-C4' energy: -59.081 flat angles P-C4'-P energy: -40.535 tors. eta vs tors. theta energy: -65.201 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: 4 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -668.087314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.087314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.087314 (E_RNA) where: Base-Base interactions energy: -402.365 where: short stacking energy: -196.293 Base-Backbone interact. energy: -2.722 local terms energy: -263.000303 where: bonds (distance) C4'-P energy: -50.431 bonds (distance) P-C4' energy: -65.028 flat angles C4'-P-C4' energy: -61.935 flat angles P-C4'-P energy: -38.288 tors. eta vs tors. theta energy: -47.317 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: 7, replica: 5 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -573.305307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.305307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.305307 (E_RNA) where: Base-Base interactions energy: -336.036 where: short stacking energy: -153.096 Base-Backbone interact. energy: 0.468 local terms energy: -237.737430 where: bonds (distance) C4'-P energy: -58.405 bonds (distance) P-C4' energy: -59.493 flat angles C4'-P-C4' energy: -61.451 flat angles P-C4'-P energy: -39.116 tors. eta vs tors. theta energy: -19.272 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: 10 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -442.386844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.386844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.386844 (E_RNA) where: Base-Base interactions energy: -238.526 where: short stacking energy: -126.855 Base-Backbone interact. energy: -0.729 local terms energy: -203.132407 where: bonds (distance) C4'-P energy: -52.352 bonds (distance) P-C4' energy: -59.680 flat angles C4'-P-C4' energy: -46.099 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -23.400 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: 9, replica: 2 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -389.452968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.452968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.452968 (E_RNA) where: Base-Base interactions energy: -187.032 where: short stacking energy: -119.616 Base-Backbone interact. energy: 1.686 local terms energy: -204.107080 where: bonds (distance) C4'-P energy: -56.957 bonds (distance) P-C4' energy: -54.352 flat angles C4'-P-C4' energy: -44.388 flat angles P-C4'-P energy: -34.973 tors. eta vs tors. theta energy: -13.437 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: 10, replica: 7 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -360.772017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.772017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.772017 (E_RNA) where: Base-Base interactions energy: -174.928 where: short stacking energy: -108.869 Base-Backbone interact. energy: -2.088 local terms energy: -183.755887 where: bonds (distance) C4'-P energy: -45.190 bonds (distance) P-C4' energy: -59.655 flat angles C4'-P-C4' energy: -51.613 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -7.699 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: 1, replica: 6 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1024.827822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.827822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.827822 (E_RNA) where: Base-Base interactions energy: -671.532 where: short stacking energy: -298.568 Base-Backbone interact. energy: -0.893 local terms energy: -352.402723 where: bonds (distance) C4'-P energy: -65.661 bonds (distance) P-C4' energy: -67.737 flat angles C4'-P-C4' energy: -77.505 flat angles P-C4'-P energy: -45.809 tors. eta vs tors. theta energy: -95.691 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: 2, replica: 9 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -975.803896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.803896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.803896 (E_RNA) where: Base-Base interactions energy: -688.365 where: short stacking energy: -289.722 Base-Backbone interact. energy: 0.797 local terms energy: -288.236063 where: bonds (distance) C4'-P energy: -53.120 bonds (distance) P-C4' energy: -59.061 flat angles C4'-P-C4' energy: -57.879 flat angles P-C4'-P energy: -42.286 tors. eta vs tors. theta energy: -75.890 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: 3, replica: 1 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -930.069399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.069399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.069399 (E_RNA) where: Base-Base interactions energy: -604.148 where: short stacking energy: -278.581 Base-Backbone interact. energy: 0.169 local terms energy: -326.090432 where: bonds (distance) C4'-P energy: -64.128 bonds (distance) P-C4' energy: -58.735 flat angles C4'-P-C4' energy: -67.623 flat angles P-C4'-P energy: -54.251 tors. eta vs tors. theta energy: -81.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -852.710424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.710424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.710424 (E_RNA) where: Base-Base interactions energy: -561.537 where: short stacking energy: -239.802 Base-Backbone interact. energy: 0.537 local terms energy: -291.709996 where: bonds (distance) C4'-P energy: -61.079 bonds (distance) P-C4' energy: -67.730 flat angles C4'-P-C4' energy: -59.774 flat angles P-C4'-P energy: -41.485 tors. eta vs tors. theta energy: -61.642 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: 5, replica: 3 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -770.676030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.676030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.676030 (E_RNA) where: Base-Base interactions energy: -511.218 where: short stacking energy: -237.704 Base-Backbone interact. energy: -0.674 local terms energy: -258.784030 where: bonds (distance) C4'-P energy: -43.315 bonds (distance) P-C4' energy: -51.126 flat angles C4'-P-C4' energy: -57.084 flat angles P-C4'-P energy: -49.015 tors. eta vs tors. theta energy: -58.244 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: 6, replica: 5 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -627.630839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.630839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.630839 (E_RNA) where: Base-Base interactions energy: -373.452 where: short stacking energy: -190.949 Base-Backbone interact. energy: 0.758 local terms energy: -254.936778 where: bonds (distance) C4'-P energy: -48.505 bonds (distance) P-C4' energy: -68.735 flat angles C4'-P-C4' energy: -60.678 flat angles P-C4'-P energy: -43.748 tors. eta vs tors. theta energy: -33.270 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: 7, replica: 4 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -642.206687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.206687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.206687 (E_RNA) where: Base-Base interactions energy: -415.304 where: short stacking energy: -186.851 Base-Backbone interact. energy: -0.832 local terms energy: -226.070621 where: bonds (distance) C4'-P energy: -49.525 bonds (distance) P-C4' energy: -62.203 flat angles C4'-P-C4' energy: -47.686 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -43.838 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: 8, replica: 10 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -459.005757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.005757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.005757 (E_RNA) where: Base-Base interactions energy: -262.693 where: short stacking energy: -157.781 Base-Backbone interact. energy: -0.829 local terms energy: -195.483540 where: bonds (distance) C4'-P energy: -46.016 bonds (distance) P-C4' energy: -54.318 flat angles C4'-P-C4' energy: -45.099 flat angles P-C4'-P energy: -27.512 tors. eta vs tors. theta energy: -22.538 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: 9, replica: 2 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -377.051522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.051522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.051522 (E_RNA) where: Base-Base interactions energy: -198.217 where: short stacking energy: -109.674 Base-Backbone interact. energy: -1.754 local terms energy: -177.080190 where: bonds (distance) C4'-P energy: -54.800 bonds (distance) P-C4' energy: -34.715 flat angles C4'-P-C4' energy: -44.859 flat angles P-C4'-P energy: -37.494 tors. eta vs tors. theta energy: -5.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -356.198783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.198783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.198783 (E_RNA) where: Base-Base interactions energy: -194.267 where: short stacking energy: -102.871 Base-Backbone interact. energy: -0.676 local terms energy: -161.256269 where: bonds (distance) C4'-P energy: -38.342 bonds (distance) P-C4' energy: -56.434 flat angles C4'-P-C4' energy: -53.382 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: 10.234 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: 1, replica: 6 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -991.447466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.447466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.447466 (E_RNA) where: Base-Base interactions energy: -661.375 where: short stacking energy: -309.634 Base-Backbone interact. energy: -2.878 local terms energy: -327.194844 where: bonds (distance) C4'-P energy: -57.065 bonds (distance) P-C4' energy: -67.387 flat angles C4'-P-C4' energy: -69.644 flat angles P-C4'-P energy: -41.556 tors. eta vs tors. theta energy: -91.542 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: 2, replica: 9 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -965.695955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.695955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.695955 (E_RNA) where: Base-Base interactions energy: -671.949 where: short stacking energy: -287.362 Base-Backbone interact. energy: 1.540 local terms energy: -295.287040 where: bonds (distance) C4'-P energy: -62.814 bonds (distance) P-C4' energy: -55.423 flat angles C4'-P-C4' energy: -60.286 flat angles P-C4'-P energy: -40.892 tors. eta vs tors. theta energy: -75.872 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: 3, replica: 1 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -918.487895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.487895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.487895 (E_RNA) where: Base-Base interactions energy: -609.465 where: short stacking energy: -277.932 Base-Backbone interact. energy: -1.263 local terms energy: -307.759323 where: bonds (distance) C4'-P energy: -60.218 bonds (distance) P-C4' energy: -55.705 flat angles C4'-P-C4' energy: -66.153 flat angles P-C4'-P energy: -46.069 tors. eta vs tors. theta energy: -79.615 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: 8 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -839.090479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.090479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.090479 (E_RNA) where: Base-Base interactions energy: -560.737 where: short stacking energy: -218.776 Base-Backbone interact. energy: -1.115 local terms energy: -277.238095 where: bonds (distance) C4'-P energy: -60.313 bonds (distance) P-C4' energy: -59.637 flat angles C4'-P-C4' energy: -59.150 flat angles P-C4'-P energy: -43.409 tors. eta vs tors. theta energy: -54.729 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: 5, replica: 3 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -777.061861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.061861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.061861 (E_RNA) where: Base-Base interactions energy: -495.290 where: short stacking energy: -231.553 Base-Backbone interact. energy: -1.020 local terms energy: -280.751818 where: bonds (distance) C4'-P energy: -51.565 bonds (distance) P-C4' energy: -57.351 flat angles C4'-P-C4' energy: -62.816 flat angles P-C4'-P energy: -49.971 tors. eta vs tors. theta energy: -59.049 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: 6, replica: 5 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -638.072190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.072190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.072190 (E_RNA) where: Base-Base interactions energy: -383.440 where: short stacking energy: -188.813 Base-Backbone interact. energy: -0.411 local terms energy: -254.222027 where: bonds (distance) C4'-P energy: -52.150 bonds (distance) P-C4' energy: -56.832 flat angles C4'-P-C4' energy: -64.751 flat angles P-C4'-P energy: -40.474 tors. eta vs tors. theta energy: -40.014 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: 4 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -609.678154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.678154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.678154 (E_RNA) where: Base-Base interactions energy: -394.396 where: short stacking energy: -182.254 Base-Backbone interact. energy: -1.978 local terms energy: -213.303677 where: bonds (distance) C4'-P energy: -51.204 bonds (distance) P-C4' energy: -48.462 flat angles C4'-P-C4' energy: -44.587 flat angles P-C4'-P energy: -30.422 tors. eta vs tors. theta energy: -38.629 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: 8, replica: 10 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -433.574168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.574168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.574168 (E_RNA) where: Base-Base interactions energy: -232.783 where: short stacking energy: -115.305 Base-Backbone interact. energy: -1.194 local terms energy: -199.597431 where: bonds (distance) C4'-P energy: -58.641 bonds (distance) P-C4' energy: -67.732 flat angles C4'-P-C4' energy: -41.183 flat angles P-C4'-P energy: -32.676 tors. eta vs tors. theta energy: 0.635 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: 2 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -366.429111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.429111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.429111 (E_RNA) where: Base-Base interactions energy: -172.999 where: short stacking energy: -108.516 Base-Backbone interact. energy: -0.879 local terms energy: -192.551444 where: bonds (distance) C4'-P energy: -54.131 bonds (distance) P-C4' energy: -44.754 flat angles C4'-P-C4' energy: -53.773 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -17.644 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: 10, replica: 7 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -261.784078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.784078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.784078 (E_RNA) where: Base-Base interactions energy: -84.412 where: short stacking energy: -68.793 Base-Backbone interact. energy: -0.054 local terms energy: -177.318519 where: bonds (distance) C4'-P energy: -44.626 bonds (distance) P-C4' energy: -53.208 flat angles C4'-P-C4' energy: -56.315 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: 0.395 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: 1, replica: 6 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1002.752269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.752269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.752269 (E_RNA) where: Base-Base interactions energy: -674.645 where: short stacking energy: -296.475 Base-Backbone interact. energy: -0.903 local terms energy: -327.204741 where: bonds (distance) C4'-P energy: -60.382 bonds (distance) P-C4' energy: -61.114 flat angles C4'-P-C4' energy: -69.982 flat angles P-C4'-P energy: -41.320 tors. eta vs tors. theta energy: -94.408 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: 2, replica: 9 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -989.019660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.019660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.019660 (E_RNA) where: Base-Base interactions energy: -692.056 where: short stacking energy: -288.140 Base-Backbone interact. energy: 0.546 local terms energy: -297.510385 where: bonds (distance) C4'-P energy: -52.002 bonds (distance) P-C4' energy: -67.588 flat angles C4'-P-C4' energy: -62.342 flat angles P-C4'-P energy: -45.157 tors. eta vs tors. theta energy: -70.421 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: 1 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -914.357688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.357688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.357688 (E_RNA) where: Base-Base interactions energy: -593.570 where: short stacking energy: -262.992 Base-Backbone interact. energy: -1.557 local terms energy: -319.230710 where: bonds (distance) C4'-P energy: -60.723 bonds (distance) P-C4' energy: -63.964 flat angles C4'-P-C4' energy: -61.003 flat angles P-C4'-P energy: -54.234 tors. eta vs tors. theta energy: -79.307 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: 8 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -828.120398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.120398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.120398 (E_RNA) where: Base-Base interactions energy: -547.485 where: short stacking energy: -229.978 Base-Backbone interact. energy: -1.258 local terms energy: -279.377695 where: bonds (distance) C4'-P energy: -52.279 bonds (distance) P-C4' energy: -61.988 flat angles C4'-P-C4' energy: -63.970 flat angles P-C4'-P energy: -42.501 tors. eta vs tors. theta energy: -58.640 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: 3 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -776.655096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.655096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.655096 (E_RNA) where: Base-Base interactions energy: -487.156 where: short stacking energy: -228.578 Base-Backbone interact. energy: 2.128 local terms energy: -291.627772 where: bonds (distance) C4'-P energy: -55.462 bonds (distance) P-C4' energy: -58.961 flat angles C4'-P-C4' energy: -68.240 flat angles P-C4'-P energy: -48.455 tors. eta vs tors. theta energy: -60.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -658.627068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.627068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.627068 (E_RNA) where: Base-Base interactions energy: -404.077 where: short stacking energy: -192.187 Base-Backbone interact. energy: -2.905 local terms energy: -251.645104 where: bonds (distance) C4'-P energy: -59.222 bonds (distance) P-C4' energy: -56.173 flat angles C4'-P-C4' energy: -59.910 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -49.073 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: 4 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -613.824144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.824144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.824144 (E_RNA) where: Base-Base interactions energy: -376.638 where: short stacking energy: -179.369 Base-Backbone interact. energy: -0.704 local terms energy: -236.483099 where: bonds (distance) C4'-P energy: -47.322 bonds (distance) P-C4' energy: -55.555 flat angles C4'-P-C4' energy: -54.315 flat angles P-C4'-P energy: -38.153 tors. eta vs tors. theta energy: -41.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -445.336932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.336932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.336932 (E_RNA) where: Base-Base interactions energy: -247.567 where: short stacking energy: -123.955 Base-Backbone interact. energy: 1.948 local terms energy: -199.717895 where: bonds (distance) C4'-P energy: -52.538 bonds (distance) P-C4' energy: -54.050 flat angles C4'-P-C4' energy: -44.695 flat angles P-C4'-P energy: -33.271 tors. eta vs tors. theta energy: -15.164 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: 2 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -386.313488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.313488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.313488 (E_RNA) where: Base-Base interactions energy: -183.720 where: short stacking energy: -102.877 Base-Backbone interact. energy: 0.210 local terms energy: -202.804082 where: bonds (distance) C4'-P energy: -51.761 bonds (distance) P-C4' energy: -55.725 flat angles C4'-P-C4' energy: -52.518 flat angles P-C4'-P energy: -39.211 tors. eta vs tors. theta energy: -3.589 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: 10, replica: 7 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -266.703852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.703852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.703852 (E_RNA) where: Base-Base interactions energy: -96.068 where: short stacking energy: -68.889 Base-Backbone interact. energy: -1.640 local terms energy: -168.996352 where: bonds (distance) C4'-P energy: -54.248 bonds (distance) P-C4' energy: -60.854 flat angles C4'-P-C4' energy: -49.404 flat angles P-C4'-P energy: -9.214 tors. eta vs tors. theta energy: 4.723 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: 6 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1005.360694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.360694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.360694 (E_RNA) where: Base-Base interactions energy: -662.709 where: short stacking energy: -314.529 Base-Backbone interact. energy: -0.038 local terms energy: -342.613317 where: bonds (distance) C4'-P energy: -65.148 bonds (distance) P-C4' energy: -66.332 flat angles C4'-P-C4' energy: -72.787 flat angles P-C4'-P energy: -43.889 tors. eta vs tors. theta energy: -94.458 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: 2, replica: 9 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -988.806766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.806766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.806766 (E_RNA) where: Base-Base interactions energy: -695.885 where: short stacking energy: -287.388 Base-Backbone interact. energy: -1.815 local terms energy: -291.106854 where: bonds (distance) C4'-P energy: -53.451 bonds (distance) P-C4' energy: -59.405 flat angles C4'-P-C4' energy: -67.068 flat angles P-C4'-P energy: -42.169 tors. eta vs tors. theta energy: -69.014 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: 1 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -937.045845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.045845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.045845 (E_RNA) where: Base-Base interactions energy: -609.832 where: short stacking energy: -306.721 Base-Backbone interact. energy: -0.815 local terms energy: -326.399106 where: bonds (distance) C4'-P energy: -65.971 bonds (distance) P-C4' energy: -63.035 flat angles C4'-P-C4' energy: -71.937 flat angles P-C4'-P energy: -37.531 tors. eta vs tors. theta energy: -87.925 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: 4, replica: 8 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -862.976707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.976707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.976707 (E_RNA) where: Base-Base interactions energy: -599.394 where: short stacking energy: -264.170 Base-Backbone interact. energy: 1.144 local terms energy: -264.726557 where: bonds (distance) C4'-P energy: -50.220 bonds (distance) P-C4' energy: -54.372 flat angles C4'-P-C4' energy: -56.083 flat angles P-C4'-P energy: -37.529 tors. eta vs tors. theta energy: -66.523 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: 5, replica: 3 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -748.812446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.812446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.812446 (E_RNA) where: Base-Base interactions energy: -493.825 where: short stacking energy: -231.801 Base-Backbone interact. energy: 0.153 local terms energy: -255.141229 where: bonds (distance) C4'-P energy: -54.209 bonds (distance) P-C4' energy: -61.085 flat angles C4'-P-C4' energy: -51.978 flat angles P-C4'-P energy: -30.946 tors. eta vs tors. theta energy: -56.923 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: 6, replica: 5 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -660.818346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.818346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.818346 (E_RNA) where: Base-Base interactions energy: -412.478 where: short stacking energy: -180.627 Base-Backbone interact. energy: -0.549 local terms energy: -247.791037 where: bonds (distance) C4'-P energy: -53.857 bonds (distance) P-C4' energy: -67.467 flat angles C4'-P-C4' energy: -46.629 flat angles P-C4'-P energy: -40.816 tors. eta vs tors. theta energy: -39.022 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: 4 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -578.085112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.085112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.085112 (E_RNA) where: Base-Base interactions energy: -342.959 where: short stacking energy: -161.268 Base-Backbone interact. energy: -0.540 local terms energy: -234.585356 where: bonds (distance) C4'-P energy: -44.410 bonds (distance) P-C4' energy: -59.635 flat angles C4'-P-C4' energy: -53.537 flat angles P-C4'-P energy: -36.928 tors. eta vs tors. theta energy: -40.075 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: 8, replica: 10 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -488.509184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.509184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.509184 (E_RNA) where: Base-Base interactions energy: -271.026 where: short stacking energy: -133.562 Base-Backbone interact. energy: -0.761 local terms energy: -216.721829 where: bonds (distance) C4'-P energy: -48.705 bonds (distance) P-C4' energy: -64.537 flat angles C4'-P-C4' energy: -56.965 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -19.771 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: 9, replica: 2 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -369.053539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.053539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.053539 (E_RNA) where: Base-Base interactions energy: -189.965 where: short stacking energy: -97.768 Base-Backbone interact. energy: -0.964 local terms energy: -178.125316 where: bonds (distance) C4'-P energy: -47.439 bonds (distance) P-C4' energy: -55.215 flat angles C4'-P-C4' energy: -39.150 flat angles P-C4'-P energy: -29.498 tors. eta vs tors. theta energy: -6.824 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: 7 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -260.008981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.008981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.008981 (E_RNA) where: Base-Base interactions energy: -92.155 where: short stacking energy: -75.218 Base-Backbone interact. energy: -2.177 local terms energy: -165.677439 where: bonds (distance) C4'-P energy: -52.528 bonds (distance) P-C4' energy: -50.718 flat angles C4'-P-C4' energy: -36.348 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: 2.049 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: 1, replica: 6 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -978.848855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.848855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.848855 (E_RNA) where: Base-Base interactions energy: -643.675 where: short stacking energy: -295.709 Base-Backbone interact. energy: -0.328 local terms energy: -334.846107 where: bonds (distance) C4'-P energy: -58.711 bonds (distance) P-C4' energy: -58.839 flat angles C4'-P-C4' energy: -69.158 flat angles P-C4'-P energy: -51.192 tors. eta vs tors. theta energy: -96.946 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: 2, replica: 9 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -994.695130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.695130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.695130 (E_RNA) where: Base-Base interactions energy: -695.877 where: short stacking energy: -270.790 Base-Backbone interact. energy: -2.043 local terms energy: -296.775491 where: bonds (distance) C4'-P energy: -57.713 bonds (distance) P-C4' energy: -63.635 flat angles C4'-P-C4' energy: -65.699 flat angles P-C4'-P energy: -48.417 tors. eta vs tors. theta energy: -61.311 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: 3, replica: 1 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -902.588357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.588357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.588357 (E_RNA) where: Base-Base interactions energy: -593.220 where: short stacking energy: -251.255 Base-Backbone interact. energy: -0.871 local terms energy: -308.497329 where: bonds (distance) C4'-P energy: -57.411 bonds (distance) P-C4' energy: -56.303 flat angles C4'-P-C4' energy: -72.752 flat angles P-C4'-P energy: -45.701 tors. eta vs tors. theta energy: -76.330 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: 363 Temperature: 1.050000 Total energy: -869.545096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.545096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.545096 (E_RNA) where: Base-Base interactions energy: -583.013 where: short stacking energy: -239.183 Base-Backbone interact. energy: -0.735 local terms energy: -285.796889 where: bonds (distance) C4'-P energy: -58.219 bonds (distance) P-C4' energy: -63.537 flat angles C4'-P-C4' energy: -56.727 flat angles P-C4'-P energy: -36.726 tors. eta vs tors. theta energy: -70.588 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: 363 Temperature: 1.100000 Total energy: -775.718995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.718995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.718995 (E_RNA) where: Base-Base interactions energy: -492.007 where: short stacking energy: -238.988 Base-Backbone interact. energy: 3.076 local terms energy: -286.788032 where: bonds (distance) C4'-P energy: -48.786 bonds (distance) P-C4' energy: -60.770 flat angles C4'-P-C4' energy: -65.447 flat angles P-C4'-P energy: -43.024 tors. eta vs tors. theta energy: -68.760 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: 6, replica: 5 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -683.201681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.201681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.201681 (E_RNA) where: Base-Base interactions energy: -422.641 where: short stacking energy: -204.683 Base-Backbone interact. energy: -1.318 local terms energy: -259.242126 where: bonds (distance) C4'-P energy: -67.289 bonds (distance) P-C4' energy: -45.141 flat angles C4'-P-C4' energy: -60.237 flat angles P-C4'-P energy: -37.422 tors. eta vs tors. theta energy: -49.153 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: 7, replica: 4 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -650.228071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.228071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.228071 (E_RNA) where: Base-Base interactions energy: -409.306 where: short stacking energy: -197.248 Base-Backbone interact. energy: 1.412 local terms energy: -242.334191 where: bonds (distance) C4'-P energy: -54.923 bonds (distance) P-C4' energy: -58.125 flat angles C4'-P-C4' energy: -51.212 flat angles P-C4'-P energy: -37.857 tors. eta vs tors. theta energy: -40.216 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: 8, replica: 10 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -489.243822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.243822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.243822 (E_RNA) where: Base-Base interactions energy: -300.773 where: short stacking energy: -151.135 Base-Backbone interact. energy: 1.412 local terms energy: -189.882955 where: bonds (distance) C4'-P energy: -45.761 bonds (distance) P-C4' energy: -51.487 flat angles C4'-P-C4' energy: -46.711 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -25.594 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: 9, replica: 2 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -359.963304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.963304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.963304 (E_RNA) where: Base-Base interactions energy: -181.202 where: short stacking energy: -108.852 Base-Backbone interact. energy: -1.334 local terms energy: -177.427215 where: bonds (distance) C4'-P energy: -35.406 bonds (distance) P-C4' energy: -54.739 flat angles C4'-P-C4' energy: -52.607 flat angles P-C4'-P energy: -30.294 tors. eta vs tors. theta energy: -4.382 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: 10, replica: 7 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -262.661952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.661952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.661952 (E_RNA) where: Base-Base interactions energy: -97.547 where: short stacking energy: -79.883 Base-Backbone interact. energy: 0.181 local terms energy: -165.295944 where: bonds (distance) C4'-P energy: -43.290 bonds (distance) P-C4' energy: -56.314 flat angles C4'-P-C4' energy: -44.318 flat angles P-C4'-P energy: -28.643 tors. eta vs tors. theta energy: 7.270 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: 1, replica: 9 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1015.971086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.971086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.971086 (E_RNA) where: Base-Base interactions energy: -698.562 where: short stacking energy: -290.376 Base-Backbone interact. energy: 1.589 local terms energy: -318.998594 where: bonds (distance) C4'-P energy: -59.756 bonds (distance) P-C4' energy: -70.508 flat angles C4'-P-C4' energy: -64.634 flat angles P-C4'-P energy: -44.298 tors. eta vs tors. theta energy: -79.802 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: 2, replica: 6 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -984.123293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.123293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.123293 (E_RNA) where: Base-Base interactions energy: -656.166 where: short stacking energy: -300.465 Base-Backbone interact. energy: -1.533 local terms energy: -326.424871 where: bonds (distance) C4'-P energy: -58.022 bonds (distance) P-C4' energy: -57.169 flat angles C4'-P-C4' energy: -65.663 flat angles P-C4'-P energy: -50.426 tors. eta vs tors. theta energy: -95.144 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: 3, replica: 1 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -902.902912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.902912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.902912 (E_RNA) where: Base-Base interactions energy: -589.556 where: short stacking energy: -278.006 Base-Backbone interact. energy: -2.216 local terms energy: -311.130950 where: bonds (distance) C4'-P energy: -59.320 bonds (distance) P-C4' energy: -67.933 flat angles C4'-P-C4' energy: -67.473 flat angles P-C4'-P energy: -41.539 tors. eta vs tors. theta energy: -74.866 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: 8 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -864.264171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.264171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.264171 (E_RNA) where: Base-Base interactions energy: -566.945 where: short stacking energy: -242.686 Base-Backbone interact. energy: -2.372 local terms energy: -294.947549 where: bonds (distance) C4'-P energy: -65.936 bonds (distance) P-C4' energy: -64.271 flat angles C4'-P-C4' energy: -56.536 flat angles P-C4'-P energy: -48.509 tors. eta vs tors. theta energy: -59.696 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: 364 Temperature: 1.100000 Total energy: -768.058298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.058298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.058298 (E_RNA) where: Base-Base interactions energy: -501.141 where: short stacking energy: -255.904 Base-Backbone interact. energy: -0.444 local terms energy: -266.473785 where: bonds (distance) C4'-P energy: -45.710 bonds (distance) P-C4' energy: -47.354 flat angles C4'-P-C4' energy: -59.576 flat angles P-C4'-P energy: -41.762 tors. eta vs tors. theta energy: -72.072 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: 6, replica: 5 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -663.144214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.144214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.144214 (E_RNA) where: Base-Base interactions energy: -417.881 where: short stacking energy: -188.441 Base-Backbone interact. energy: -1.031 local terms energy: -244.232557 where: bonds (distance) C4'-P energy: -50.938 bonds (distance) P-C4' energy: -62.639 flat angles C4'-P-C4' energy: -59.864 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: -42.945 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: 7, replica: 4 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -645.106132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.106132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.106132 (E_RNA) where: Base-Base interactions energy: -404.627 where: short stacking energy: -177.250 Base-Backbone interact. energy: 2.072 local terms energy: -242.550873 where: bonds (distance) C4'-P energy: -56.636 bonds (distance) P-C4' energy: -46.514 flat angles C4'-P-C4' energy: -49.654 flat angles P-C4'-P energy: -44.254 tors. eta vs tors. theta energy: -45.493 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: 10 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -470.942276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.942276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.942276 (E_RNA) where: Base-Base interactions energy: -267.291 where: short stacking energy: -122.418 Base-Backbone interact. energy: 0.562 local terms energy: -204.213261 where: bonds (distance) C4'-P energy: -48.091 bonds (distance) P-C4' energy: -63.427 flat angles C4'-P-C4' energy: -45.107 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -21.429 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: 9, replica: 2 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -374.859079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.859079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.859079 (E_RNA) where: Base-Base interactions energy: -198.776 where: short stacking energy: -112.028 Base-Backbone interact. energy: -1.574 local terms energy: -174.509609 where: bonds (distance) C4'-P energy: -44.839 bonds (distance) P-C4' energy: -59.236 flat angles C4'-P-C4' energy: -49.805 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -2.647 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: 10, replica: 7 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -312.369366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.369366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.369366 (E_RNA) where: Base-Base interactions energy: -140.477 where: short stacking energy: -83.035 Base-Backbone interact. energy: 2.323 local terms energy: -174.215890 where: bonds (distance) C4'-P energy: -51.726 bonds (distance) P-C4' energy: -60.890 flat angles C4'-P-C4' energy: -36.412 flat angles P-C4'-P energy: -33.540 tors. eta vs tors. theta energy: 8.352 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: 1, replica: 9 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -1021.411405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.411405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.411405 (E_RNA) where: Base-Base interactions energy: -713.419 where: short stacking energy: -277.827 Base-Backbone interact. energy: -1.338 local terms energy: -306.654254 where: bonds (distance) C4'-P energy: -58.324 bonds (distance) P-C4' energy: -66.494 flat angles C4'-P-C4' energy: -58.606 flat angles P-C4'-P energy: -44.093 tors. eta vs tors. theta energy: -79.137 Dist. restrs. and SS energy: 0.000 (S_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: 365 Temperature: 0.950000 Total energy: -979.089697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.089697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.089697 (E_RNA) where: Base-Base interactions energy: -655.487 where: short stacking energy: -294.073 Base-Backbone interact. energy: -0.405 local terms energy: -323.197448 where: bonds (distance) C4'-P energy: -58.533 bonds (distance) P-C4' energy: -57.203 flat angles C4'-P-C4' energy: -68.932 flat angles P-C4'-P energy: -51.200 tors. eta vs tors. theta energy: -87.329 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: 1 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -903.596645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.596645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.596645 (E_RNA) where: Base-Base interactions energy: -590.680 where: short stacking energy: -274.583 Base-Backbone interact. energy: -1.323 local terms energy: -311.593243 where: bonds (distance) C4'-P energy: -48.107 bonds (distance) P-C4' energy: -64.580 flat angles C4'-P-C4' energy: -71.183 flat angles P-C4'-P energy: -48.106 tors. eta vs tors. theta energy: -79.618 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: 8 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -855.543914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.543914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.543914 (E_RNA) where: Base-Base interactions energy: -591.393 where: short stacking energy: -242.716 Base-Backbone interact. energy: -0.308 local terms energy: -263.842761 where: bonds (distance) C4'-P energy: -51.677 bonds (distance) P-C4' energy: -53.793 flat angles C4'-P-C4' energy: -56.974 flat angles P-C4'-P energy: -40.517 tors. eta vs tors. theta energy: -60.882 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: 5, replica: 3 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -768.223212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.223212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.223212 (E_RNA) where: Base-Base interactions energy: -493.535 where: short stacking energy: -238.105 Base-Backbone interact. energy: 2.988 local terms energy: -277.675602 where: bonds (distance) C4'-P energy: -60.817 bonds (distance) P-C4' energy: -57.259 flat angles C4'-P-C4' energy: -59.642 flat angles P-C4'-P energy: -39.933 tors. eta vs tors. theta energy: -60.024 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: 6, replica: 4 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -676.955209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.955209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.955209 (E_RNA) where: Base-Base interactions energy: -422.105 where: short stacking energy: -186.162 Base-Backbone interact. energy: -2.231 local terms energy: -252.618516 where: bonds (distance) C4'-P energy: -59.569 bonds (distance) P-C4' energy: -59.491 flat angles C4'-P-C4' energy: -44.501 flat angles P-C4'-P energy: -45.926 tors. eta vs tors. theta energy: -43.131 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: 7, replica: 5 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -636.008805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.008805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.008805 (E_RNA) where: Base-Base interactions energy: -389.184 where: short stacking energy: -176.380 Base-Backbone interact. energy: -1.258 local terms energy: -245.567302 where: bonds (distance) C4'-P energy: -57.534 bonds (distance) P-C4' energy: -59.105 flat angles C4'-P-C4' energy: -59.717 flat angles P-C4'-P energy: -37.130 tors. eta vs tors. theta energy: -32.081 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: 10 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -446.199657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.199657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.199657 (E_RNA) where: Base-Base interactions energy: -232.701 where: short stacking energy: -114.605 Base-Backbone interact. energy: -1.137 local terms energy: -212.361695 where: bonds (distance) C4'-P energy: -70.287 bonds (distance) P-C4' energy: -55.023 flat angles C4'-P-C4' energy: -54.485 flat angles P-C4'-P energy: -31.411 tors. eta vs tors. theta energy: -1.155 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: 9, replica: 2 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -411.548861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.548861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.548861 (E_RNA) where: Base-Base interactions energy: -206.201 where: short stacking energy: -123.799 Base-Backbone interact. energy: 0.156 local terms energy: -205.503898 where: bonds (distance) C4'-P energy: -58.691 bonds (distance) P-C4' energy: -56.680 flat angles C4'-P-C4' energy: -42.463 flat angles P-C4'-P energy: -34.544 tors. eta vs tors. theta energy: -13.125 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: 10, replica: 7 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -259.755668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.755668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.755668 (E_RNA) where: Base-Base interactions energy: -88.403 where: short stacking energy: -80.224 Base-Backbone interact. energy: -2.675 local terms energy: -168.677777 where: bonds (distance) C4'-P energy: -45.747 bonds (distance) P-C4' energy: -46.725 flat angles C4'-P-C4' energy: -42.328 flat angles P-C4'-P energy: -31.125 tors. eta vs tors. theta energy: -2.752 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: 9 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1015.980831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.980831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.980831 (E_RNA) where: Base-Base interactions energy: -695.942 where: short stacking energy: -288.001 Base-Backbone interact. energy: -0.525 local terms energy: -319.514228 where: bonds (distance) C4'-P energy: -58.928 bonds (distance) P-C4' energy: -59.650 flat angles C4'-P-C4' energy: -67.765 flat angles P-C4'-P energy: -49.702 tors. eta vs tors. theta energy: -83.470 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: 2, replica: 6 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -961.337239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.337239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.337239 (E_RNA) where: Base-Base interactions energy: -658.363 where: short stacking energy: -298.070 Base-Backbone interact. energy: -1.461 local terms energy: -301.513539 where: bonds (distance) C4'-P energy: -52.830 bonds (distance) P-C4' energy: -54.976 flat angles C4'-P-C4' energy: -59.156 flat angles P-C4'-P energy: -38.914 tors. eta vs tors. theta energy: -95.639 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: 3, replica: 1 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -922.835655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.835655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.835655 (E_RNA) where: Base-Base interactions energy: -618.751 where: short stacking energy: -282.273 Base-Backbone interact. energy: -1.373 local terms energy: -302.712026 where: bonds (distance) C4'-P energy: -66.051 bonds (distance) P-C4' energy: -54.372 flat angles C4'-P-C4' energy: -66.906 flat angles P-C4'-P energy: -40.866 tors. eta vs tors. theta energy: -74.517 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: 4, replica: 8 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -877.395686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.395686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.395686 (E_RNA) where: Base-Base interactions energy: -592.981 where: short stacking energy: -248.748 Base-Backbone interact. energy: -1.746 local terms energy: -282.668545 where: bonds (distance) C4'-P energy: -62.891 bonds (distance) P-C4' energy: -61.905 flat angles C4'-P-C4' energy: -61.092 flat angles P-C4'-P energy: -34.232 tors. eta vs tors. theta energy: -62.548 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: 5, replica: 3 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -771.471059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.471059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.471059 (E_RNA) where: Base-Base interactions energy: -495.808 where: short stacking energy: -234.494 Base-Backbone interact. energy: 1.641 local terms energy: -277.304054 where: bonds (distance) C4'-P energy: -52.471 bonds (distance) P-C4' energy: -67.490 flat angles C4'-P-C4' energy: -69.285 flat angles P-C4'-P energy: -33.804 tors. eta vs tors. theta energy: -54.254 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: 4 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -731.483211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.483211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.483211 (E_RNA) where: Base-Base interactions energy: -469.655 where: short stacking energy: -205.503 Base-Backbone interact. energy: -3.961 local terms energy: -257.866840 where: bonds (distance) C4'-P energy: -59.287 bonds (distance) P-C4' energy: -55.035 flat angles C4'-P-C4' energy: -55.923 flat angles P-C4'-P energy: -37.376 tors. eta vs tors. theta energy: -50.246 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: 5 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -646.047248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.047248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.047248 (E_RNA) where: Base-Base interactions energy: -393.928 where: short stacking energy: -183.538 Base-Backbone interact. energy: -2.771 local terms energy: -249.348182 where: bonds (distance) C4'-P energy: -45.610 bonds (distance) P-C4' energy: -54.894 flat angles C4'-P-C4' energy: -59.379 flat angles P-C4'-P energy: -41.811 tors. eta vs tors. theta energy: -47.654 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: 366 Temperature: 1.250000 Total energy: -431.328035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.328035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.328035 (E_RNA) where: Base-Base interactions energy: -258.891 where: short stacking energy: -135.686 Base-Backbone interact. energy: -0.567 local terms energy: -171.870186 where: bonds (distance) C4'-P energy: -39.190 bonds (distance) P-C4' energy: -40.987 flat angles C4'-P-C4' energy: -58.970 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -9.932 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: 9, replica: 2 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -430.960382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.960382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.960382 (E_RNA) where: Base-Base interactions energy: -245.049 where: short stacking energy: -126.161 Base-Backbone interact. energy: -1.116 local terms energy: -184.795353 where: bonds (distance) C4'-P energy: -49.066 bonds (distance) P-C4' energy: -53.224 flat angles C4'-P-C4' energy: -38.158 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -17.155 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: 10, replica: 7 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -256.232679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.232679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.232679 (E_RNA) where: Base-Base interactions energy: -107.968 where: short stacking energy: -81.487 Base-Backbone interact. energy: -0.894 local terms energy: -147.370186 where: bonds (distance) C4'-P energy: -50.104 bonds (distance) P-C4' energy: -46.630 flat angles C4'-P-C4' energy: -34.392 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: 4.243 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: 9 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1009.825826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.825826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.825826 (E_RNA) where: Base-Base interactions energy: -688.403 where: short stacking energy: -297.132 Base-Backbone interact. energy: -0.612 local terms energy: -320.811126 where: bonds (distance) C4'-P energy: -58.988 bonds (distance) P-C4' energy: -58.572 flat angles C4'-P-C4' energy: -75.231 flat angles P-C4'-P energy: -46.679 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: 2, replica: 6 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -958.742431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.742431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.742431 (E_RNA) where: Base-Base interactions energy: -628.616 where: short stacking energy: -289.406 Base-Backbone interact. energy: -0.331 local terms energy: -329.794860 where: bonds (distance) C4'-P energy: -60.604 bonds (distance) P-C4' energy: -62.911 flat angles C4'-P-C4' energy: -69.985 flat angles P-C4'-P energy: -40.629 tors. eta vs tors. theta energy: -95.666 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: 3, replica: 1 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -892.952651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.952651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.952651 (E_RNA) where: Base-Base interactions energy: -597.403 where: short stacking energy: -283.425 Base-Backbone interact. energy: -0.610 local terms energy: -294.939032 where: bonds (distance) C4'-P energy: -55.588 bonds (distance) P-C4' energy: -58.540 flat angles C4'-P-C4' energy: -61.491 flat angles P-C4'-P energy: -46.165 tors. eta vs tors. theta energy: -73.154 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: 8 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -863.569814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.569814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.569814 (E_RNA) where: Base-Base interactions energy: -583.414 where: short stacking energy: -240.358 Base-Backbone interact. energy: -1.498 local terms energy: -278.658447 where: bonds (distance) C4'-P energy: -52.121 bonds (distance) P-C4' energy: -55.328 flat angles C4'-P-C4' energy: -55.770 flat angles P-C4'-P energy: -48.297 tors. eta vs tors. theta energy: -67.143 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: 5, replica: 3 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -766.140992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.140992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.140992 (E_RNA) where: Base-Base interactions energy: -506.144 where: short stacking energy: -239.819 Base-Backbone interact. energy: -0.365 local terms energy: -259.631880 where: bonds (distance) C4'-P energy: -55.535 bonds (distance) P-C4' energy: -64.398 flat angles C4'-P-C4' energy: -48.810 flat angles P-C4'-P energy: -35.310 tors. eta vs tors. theta energy: -55.579 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: 4 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -699.586929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.586929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.586929 (E_RNA) where: Base-Base interactions energy: -447.923 where: short stacking energy: -184.765 Base-Backbone interact. energy: -2.382 local terms energy: -249.282199 where: bonds (distance) C4'-P energy: -59.640 bonds (distance) P-C4' energy: -55.616 flat angles C4'-P-C4' energy: -51.924 flat angles P-C4'-P energy: -39.634 tors. eta vs tors. theta energy: -42.468 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: 7, replica: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -636.013761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.013761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.013761 (E_RNA) where: Base-Base interactions energy: -401.313 where: short stacking energy: -183.572 Base-Backbone interact. energy: -0.294 local terms energy: -234.406366 where: bonds (distance) C4'-P energy: -56.689 bonds (distance) P-C4' energy: -44.254 flat angles C4'-P-C4' energy: -45.760 flat angles P-C4'-P energy: -38.158 tors. eta vs tors. theta energy: -49.545 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: 8, replica: 2 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -437.157675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.157675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.157675 (E_RNA) where: Base-Base interactions energy: -247.879 where: short stacking energy: -128.670 Base-Backbone interact. energy: 3.910 local terms energy: -193.188506 where: bonds (distance) C4'-P energy: -48.039 bonds (distance) P-C4' energy: -57.961 flat angles C4'-P-C4' energy: -45.453 flat angles P-C4'-P energy: -31.870 tors. eta vs tors. theta energy: -9.865 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: 10 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -456.400381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.400381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.400381 (E_RNA) where: Base-Base interactions energy: -269.232 where: short stacking energy: -140.482 Base-Backbone interact. energy: -1.293 local terms energy: -185.875788 where: bonds (distance) C4'-P energy: -36.068 bonds (distance) P-C4' energy: -46.346 flat angles C4'-P-C4' energy: -51.298 flat angles P-C4'-P energy: -34.885 tors. eta vs tors. theta energy: -17.280 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: 10, replica: 7 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -248.362157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.362157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.362157 (E_RNA) where: Base-Base interactions energy: -100.386 where: short stacking energy: -71.467 Base-Backbone interact. energy: 2.315 local terms energy: -150.291587 where: bonds (distance) C4'-P energy: -43.718 bonds (distance) P-C4' energy: -51.533 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -34.146 tors. eta vs tors. theta energy: 9.176 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: 1, replica: 6 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -990.418548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.418548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.418548 (E_RNA) where: Base-Base interactions energy: -643.839 where: short stacking energy: -298.631 Base-Backbone interact. energy: 0.403 local terms energy: -346.981785 where: bonds (distance) C4'-P energy: -63.327 bonds (distance) P-C4' energy: -73.836 flat angles C4'-P-C4' energy: -75.810 flat angles P-C4'-P energy: -43.811 tors. eta vs tors. theta energy: -90.197 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: 2, replica: 9 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -982.854100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.854100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.854100 (E_RNA) where: Base-Base interactions energy: -684.137 where: short stacking energy: -299.347 Base-Backbone interact. energy: -2.654 local terms energy: -296.062599 where: bonds (distance) C4'-P energy: -56.109 bonds (distance) P-C4' energy: -50.385 flat angles C4'-P-C4' energy: -69.180 flat angles P-C4'-P energy: -40.553 tors. eta vs tors. theta energy: -79.836 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: 3, replica: 1 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -893.986934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.986934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.986934 (E_RNA) where: Base-Base interactions energy: -597.463 where: short stacking energy: -270.734 Base-Backbone interact. energy: 1.609 local terms energy: -298.133381 where: bonds (distance) C4'-P energy: -59.380 bonds (distance) P-C4' energy: -59.191 flat angles C4'-P-C4' energy: -63.307 flat angles P-C4'-P energy: -45.343 tors. eta vs tors. theta energy: -70.912 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: 8 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -844.854230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.854230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.854230 (E_RNA) where: Base-Base interactions energy: -564.163 where: short stacking energy: -262.630 Base-Backbone interact. energy: 0.068 local terms energy: -280.759249 where: bonds (distance) C4'-P energy: -60.319 bonds (distance) P-C4' energy: -55.672 flat angles C4'-P-C4' energy: -56.179 flat angles P-C4'-P energy: -37.217 tors. eta vs tors. theta energy: -71.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -756.688976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.688976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.688976 (E_RNA) where: Base-Base interactions energy: -489.012 where: short stacking energy: -223.205 Base-Backbone interact. energy: -1.523 local terms energy: -266.154927 where: bonds (distance) C4'-P energy: -57.717 bonds (distance) P-C4' energy: -59.549 flat angles C4'-P-C4' energy: -55.969 flat angles P-C4'-P energy: -41.403 tors. eta vs tors. theta energy: -51.517 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: 6, replica: 4 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -687.168077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.168077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.168077 (E_RNA) where: Base-Base interactions energy: -438.371 where: short stacking energy: -205.626 Base-Backbone interact. energy: -1.573 local terms energy: -247.224050 where: bonds (distance) C4'-P energy: -47.038 bonds (distance) P-C4' energy: -57.047 flat angles C4'-P-C4' energy: -56.097 flat angles P-C4'-P energy: -34.570 tors. eta vs tors. theta energy: -52.472 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: 7, replica: 5 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -664.514583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.514583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.514583 (E_RNA) where: Base-Base interactions energy: -431.301 where: short stacking energy: -195.538 Base-Backbone interact. energy: -3.020 local terms energy: -230.193204 where: bonds (distance) C4'-P energy: -54.254 bonds (distance) P-C4' energy: -49.884 flat angles C4'-P-C4' energy: -55.573 flat angles P-C4'-P energy: -34.265 tors. eta vs tors. theta energy: -36.217 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: 8, replica: 2 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -478.299774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.299774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.299774 (E_RNA) where: Base-Base interactions energy: -285.803 where: short stacking energy: -140.993 Base-Backbone interact. energy: -0.180 local terms energy: -192.316099 where: bonds (distance) C4'-P energy: -49.972 bonds (distance) P-C4' energy: -58.269 flat angles C4'-P-C4' energy: -40.298 flat angles P-C4'-P energy: -32.149 tors. eta vs tors. theta energy: -11.628 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: 9, replica: 10 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -438.528495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.528495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.528495 (E_RNA) where: Base-Base interactions energy: -275.729 where: short stacking energy: -129.762 Base-Backbone interact. energy: -0.888 local terms energy: -161.910723 where: bonds (distance) C4'-P energy: -50.546 bonds (distance) P-C4' energy: -52.967 flat angles C4'-P-C4' energy: -40.967 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -5.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -254.632775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.632775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.632775 (E_RNA) where: Base-Base interactions energy: -114.685 where: short stacking energy: -97.425 Base-Backbone interact. energy: -0.572 local terms energy: -139.376118 where: bonds (distance) C4'-P energy: -50.527 bonds (distance) P-C4' energy: -54.623 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -8.162 tors. eta vs tors. theta energy: 7.296 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: 6 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -974.926328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.926328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.926328 (E_RNA) where: Base-Base interactions energy: -649.354 where: short stacking energy: -289.713 Base-Backbone interact. energy: -1.585 local terms energy: -323.987259 where: bonds (distance) C4'-P energy: -62.077 bonds (distance) P-C4' energy: -58.199 flat angles C4'-P-C4' energy: -65.992 flat angles P-C4'-P energy: -47.795 tors. eta vs tors. theta energy: -89.924 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: 9 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -985.997368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.997368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.997368 (E_RNA) where: Base-Base interactions energy: -665.661 where: short stacking energy: -298.262 Base-Backbone interact. energy: -1.384 local terms energy: -318.952222 where: bonds (distance) C4'-P energy: -60.635 bonds (distance) P-C4' energy: -56.879 flat angles C4'-P-C4' energy: -65.284 flat angles P-C4'-P energy: -52.277 tors. eta vs tors. theta energy: -83.877 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: 3, replica: 1 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -904.346357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.346357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.346357 (E_RNA) where: Base-Base interactions energy: -604.064 where: short stacking energy: -278.482 Base-Backbone interact. energy: -1.287 local terms energy: -298.995114 where: bonds (distance) C4'-P energy: -51.063 bonds (distance) P-C4' energy: -60.270 flat angles C4'-P-C4' energy: -72.714 flat angles P-C4'-P energy: -41.599 tors. eta vs tors. theta energy: -73.349 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: 4, replica: 8 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -844.447131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.447131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.447131 (E_RNA) where: Base-Base interactions energy: -551.295 where: short stacking energy: -250.027 Base-Backbone interact. energy: -1.326 local terms energy: -291.826118 where: bonds (distance) C4'-P energy: -58.342 bonds (distance) P-C4' energy: -57.732 flat angles C4'-P-C4' energy: -70.210 flat angles P-C4'-P energy: -37.493 tors. eta vs tors. theta energy: -68.049 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: 5, replica: 3 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -740.841221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.841221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.841221 (E_RNA) where: Base-Base interactions energy: -479.072 where: short stacking energy: -234.109 Base-Backbone interact. energy: -0.889 local terms energy: -260.879780 where: bonds (distance) C4'-P energy: -48.068 bonds (distance) P-C4' energy: -58.342 flat angles C4'-P-C4' energy: -56.801 flat angles P-C4'-P energy: -41.096 tors. eta vs tors. theta energy: -56.573 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: 4 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -652.898477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.898477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.898477 (E_RNA) where: Base-Base interactions energy: -409.069 where: short stacking energy: -189.427 Base-Backbone interact. energy: -1.515 local terms energy: -242.314573 where: bonds (distance) C4'-P energy: -51.333 bonds (distance) P-C4' energy: -45.640 flat angles C4'-P-C4' energy: -62.213 flat angles P-C4'-P energy: -35.601 tors. eta vs tors. theta energy: -47.528 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: 7, replica: 5 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -598.086991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.086991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.086991 (E_RNA) where: Base-Base interactions energy: -379.218 where: short stacking energy: -189.629 Base-Backbone interact. energy: 2.045 local terms energy: -220.914274 where: bonds (distance) C4'-P energy: -47.741 bonds (distance) P-C4' energy: -51.369 flat angles C4'-P-C4' energy: -57.219 flat angles P-C4'-P energy: -34.082 tors. eta vs tors. theta energy: -30.503 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: 2 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -455.583331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.583331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.583331 (E_RNA) where: Base-Base interactions energy: -244.168 where: short stacking energy: -129.605 Base-Backbone interact. energy: -1.235 local terms energy: -210.180852 where: bonds (distance) C4'-P energy: -55.746 bonds (distance) P-C4' energy: -56.656 flat angles C4'-P-C4' energy: -49.659 flat angles P-C4'-P energy: -29.139 tors. eta vs tors. theta energy: -18.981 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: 9, replica: 10 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -454.466491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.466491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.466491 (E_RNA) where: Base-Base interactions energy: -242.165 where: short stacking energy: -124.627 Base-Backbone interact. energy: -1.098 local terms energy: -211.203214 where: bonds (distance) C4'-P energy: -54.650 bonds (distance) P-C4' energy: -61.625 flat angles C4'-P-C4' energy: -54.312 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -16.078 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: 10, replica: 7 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -255.227003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.227003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.227003 (E_RNA) where: Base-Base interactions energy: -90.429 where: short stacking energy: -89.386 Base-Backbone interact. energy: -0.484 local terms energy: -164.314627 where: bonds (distance) C4'-P energy: -54.537 bonds (distance) P-C4' energy: -44.518 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -39.331 tors. eta vs tors. theta energy: 4.757 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: 1, replica: 6 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -984.648676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.648676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.648676 (E_RNA) where: Base-Base interactions energy: -660.345 where: short stacking energy: -300.270 Base-Backbone interact. energy: -0.554 local terms energy: -323.749453 where: bonds (distance) C4'-P energy: -61.690 bonds (distance) P-C4' energy: -63.637 flat angles C4'-P-C4' energy: -72.006 flat angles P-C4'-P energy: -43.928 tors. eta vs tors. theta energy: -82.489 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: 2, replica: 9 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -997.149157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.149157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.149157 (E_RNA) where: Base-Base interactions energy: -690.795 where: short stacking energy: -276.712 Base-Backbone interact. energy: -2.389 local terms energy: -303.965259 where: bonds (distance) C4'-P energy: -53.665 bonds (distance) P-C4' energy: -57.120 flat angles C4'-P-C4' energy: -66.863 flat angles P-C4'-P energy: -48.498 tors. eta vs tors. theta energy: -77.820 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: 3, replica: 1 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -891.130596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.130596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.130596 (E_RNA) where: Base-Base interactions energy: -594.357 where: short stacking energy: -275.015 Base-Backbone interact. energy: -0.458 local terms energy: -296.315233 where: bonds (distance) C4'-P energy: -61.429 bonds (distance) P-C4' energy: -60.146 flat angles C4'-P-C4' energy: -62.573 flat angles P-C4'-P energy: -37.796 tors. eta vs tors. theta energy: -74.371 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: 8 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -833.446331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.446331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.446331 (E_RNA) where: Base-Base interactions energy: -568.362 where: short stacking energy: -244.745 Base-Backbone interact. energy: -0.443 local terms energy: -264.640952 where: bonds (distance) C4'-P energy: -42.101 bonds (distance) P-C4' energy: -50.377 flat angles C4'-P-C4' energy: -60.593 flat angles P-C4'-P energy: -45.988 tors. eta vs tors. theta energy: -65.581 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: 5, replica: 3 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -778.357518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.357518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.357518 (E_RNA) where: Base-Base interactions energy: -512.829 where: short stacking energy: -236.937 Base-Backbone interact. energy: 2.447 local terms energy: -267.975457 where: bonds (distance) C4'-P energy: -65.177 bonds (distance) P-C4' energy: -57.175 flat angles C4'-P-C4' energy: -58.041 flat angles P-C4'-P energy: -35.070 tors. eta vs tors. theta energy: -52.512 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: 4 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -676.553539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.553539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.553539 (E_RNA) where: Base-Base interactions energy: -430.630 where: short stacking energy: -201.128 Base-Backbone interact. energy: 0.035 local terms energy: -245.959060 where: bonds (distance) C4'-P energy: -41.978 bonds (distance) P-C4' energy: -63.841 flat angles C4'-P-C4' energy: -59.957 flat angles P-C4'-P energy: -35.754 tors. eta vs tors. theta energy: -44.429 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: 5 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -573.952814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.952814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.952814 (E_RNA) where: Base-Base interactions energy: -363.341 where: short stacking energy: -183.877 Base-Backbone interact. energy: 3.039 local terms energy: -213.650708 where: bonds (distance) C4'-P energy: -51.333 bonds (distance) P-C4' energy: -51.591 flat angles C4'-P-C4' energy: -51.200 flat angles P-C4'-P energy: -35.073 tors. eta vs tors. theta energy: -24.454 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: 2 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -437.388306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.388306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.388306 (E_RNA) where: Base-Base interactions energy: -243.234 where: short stacking energy: -122.963 Base-Backbone interact. energy: 0.510 local terms energy: -194.664669 where: bonds (distance) C4'-P energy: -47.363 bonds (distance) P-C4' energy: -51.903 flat angles C4'-P-C4' energy: -49.245 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -19.246 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: 9, replica: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -461.491478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.491478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.491478 (E_RNA) where: Base-Base interactions energy: -279.456 where: short stacking energy: -116.686 Base-Backbone interact. energy: 0.138 local terms energy: -182.173582 where: bonds (distance) C4'-P energy: -48.307 bonds (distance) P-C4' energy: -37.023 flat angles C4'-P-C4' energy: -55.962 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -13.675 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: 7 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -268.878580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.878580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.878580 (E_RNA) where: Base-Base interactions energy: -102.541 where: short stacking energy: -70.311 Base-Backbone interact. energy: 4.777 local terms energy: -171.114759 where: bonds (distance) C4'-P energy: -54.326 bonds (distance) P-C4' energy: -52.311 flat angles C4'-P-C4' energy: -44.823 flat angles P-C4'-P energy: -29.675 tors. eta vs tors. theta energy: 10.020 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: 1, replica: 6 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -991.983403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.983403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.983403 (E_RNA) where: Base-Base interactions energy: -658.733 where: short stacking energy: -297.195 Base-Backbone interact. energy: -2.103 local terms energy: -331.146870 where: bonds (distance) C4'-P energy: -55.912 bonds (distance) P-C4' energy: -64.382 flat angles C4'-P-C4' energy: -71.129 flat angles P-C4'-P energy: -51.750 tors. eta vs tors. theta energy: -87.973 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: 2, replica: 9 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -993.002722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.002722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.002722 (E_RNA) where: Base-Base interactions energy: -680.578 where: short stacking energy: -297.172 Base-Backbone interact. energy: 0.056 local terms energy: -312.480663 where: bonds (distance) C4'-P energy: -60.812 bonds (distance) P-C4' energy: -52.400 flat angles C4'-P-C4' energy: -66.895 flat angles P-C4'-P energy: -46.395 tors. eta vs tors. theta energy: -85.979 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: 3, replica: 1 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -884.125512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.125512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.125512 (E_RNA) where: Base-Base interactions energy: -580.649 where: short stacking energy: -270.343 Base-Backbone interact. energy: 0.484 local terms energy: -303.960206 where: bonds (distance) C4'-P energy: -54.878 bonds (distance) P-C4' energy: -58.453 flat angles C4'-P-C4' energy: -69.938 flat angles P-C4'-P energy: -44.916 tors. eta vs tors. theta energy: -75.775 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: 4, replica: 8 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -848.960333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.960333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.960333 (E_RNA) where: Base-Base interactions energy: -566.335 where: short stacking energy: -257.956 Base-Backbone interact. energy: -0.552 local terms energy: -282.073190 where: bonds (distance) C4'-P energy: -52.226 bonds (distance) P-C4' energy: -57.585 flat angles C4'-P-C4' energy: -64.310 flat angles P-C4'-P energy: -39.344 tors. eta vs tors. theta energy: -68.607 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: 5, replica: 3 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -780.816883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.816883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.816883 (E_RNA) where: Base-Base interactions energy: -530.295 where: short stacking energy: -237.230 Base-Backbone interact. energy: -1.569 local terms energy: -248.953191 where: bonds (distance) C4'-P energy: -42.660 bonds (distance) P-C4' energy: -55.130 flat angles C4'-P-C4' energy: -63.558 flat angles P-C4'-P energy: -32.568 tors. eta vs tors. theta energy: -55.037 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: 6, replica: 4 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -722.776448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.776448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.776448 (E_RNA) where: Base-Base interactions energy: -471.644 where: short stacking energy: -231.919 Base-Backbone interact. energy: 3.595 local terms energy: -254.727253 where: bonds (distance) C4'-P energy: -48.993 bonds (distance) P-C4' energy: -60.594 flat angles C4'-P-C4' energy: -61.321 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -57.646 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: 7, replica: 5 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -583.997359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.997359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.997359 (E_RNA) where: Base-Base interactions energy: -364.873 where: short stacking energy: -176.152 Base-Backbone interact. energy: -0.197 local terms energy: -218.927700 where: bonds (distance) C4'-P energy: -54.493 bonds (distance) P-C4' energy: -41.731 flat angles C4'-P-C4' energy: -55.615 flat angles P-C4'-P energy: -30.539 tors. eta vs tors. theta energy: -36.550 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: 8, replica: 10 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -464.227632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.227632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.227632 (E_RNA) where: Base-Base interactions energy: -279.838 where: short stacking energy: -125.803 Base-Backbone interact. energy: -2.276 local terms energy: -182.113165 where: bonds (distance) C4'-P energy: -38.981 bonds (distance) P-C4' energy: -60.262 flat angles C4'-P-C4' energy: -39.106 flat angles P-C4'-P energy: -35.336 tors. eta vs tors. theta energy: -8.429 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: 9, replica: 2 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -394.453572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.453572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.453572 (E_RNA) where: Base-Base interactions energy: -196.685 where: short stacking energy: -93.505 Base-Backbone interact. energy: 0.224 local terms energy: -197.992865 where: bonds (distance) C4'-P energy: -54.241 bonds (distance) P-C4' energy: -59.898 flat angles C4'-P-C4' energy: -45.498 flat angles P-C4'-P energy: -34.638 tors. eta vs tors. theta energy: -3.717 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: 10, replica: 7 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -280.082549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.082549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.082549 (E_RNA) where: Base-Base interactions energy: -98.268 where: short stacking energy: -95.755 Base-Backbone interact. energy: 1.287 local terms energy: -183.101756 where: bonds (distance) C4'-P energy: -55.905 bonds (distance) P-C4' energy: -47.413 flat angles C4'-P-C4' energy: -50.788 flat angles P-C4'-P energy: -29.332 tors. eta vs tors. theta energy: 0.336 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: 1, replica: 6 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -995.704730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.704730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.704730 (E_RNA) where: Base-Base interactions energy: -660.315 where: short stacking energy: -305.586 Base-Backbone interact. energy: -0.921 local terms energy: -334.468373 where: bonds (distance) C4'-P energy: -54.822 bonds (distance) P-C4' energy: -57.027 flat angles C4'-P-C4' energy: -77.857 flat angles P-C4'-P energy: -46.636 tors. eta vs tors. theta energy: -98.126 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: 2, replica: 9 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -980.916458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.916458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.916458 (E_RNA) where: Base-Base interactions energy: -669.629 where: short stacking energy: -269.086 Base-Backbone interact. energy: -2.933 local terms energy: -308.354116 where: bonds (distance) C4'-P energy: -60.671 bonds (distance) P-C4' energy: -69.379 flat angles C4'-P-C4' energy: -62.883 flat angles P-C4'-P energy: -38.595 tors. eta vs tors. theta energy: -76.826 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: 3, replica: 1 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -896.058952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.058952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.058952 (E_RNA) where: Base-Base interactions energy: -595.283 where: short stacking energy: -268.306 Base-Backbone interact. energy: -2.081 local terms energy: -298.694761 where: bonds (distance) C4'-P energy: -59.325 bonds (distance) P-C4' energy: -58.705 flat angles C4'-P-C4' energy: -63.414 flat angles P-C4'-P energy: -43.799 tors. eta vs tors. theta energy: -73.451 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: 8 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -835.295280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.295280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.295280 (E_RNA) where: Base-Base interactions energy: -559.151 where: short stacking energy: -245.430 Base-Backbone interact. energy: -1.323 local terms energy: -274.821744 where: bonds (distance) C4'-P energy: -52.168 bonds (distance) P-C4' energy: -55.279 flat angles C4'-P-C4' energy: -58.866 flat angles P-C4'-P energy: -50.164 tors. eta vs tors. theta energy: -58.345 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: 5, replica: 3 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -773.907466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.907466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.907466 (E_RNA) where: Base-Base interactions energy: -519.156 where: short stacking energy: -222.186 Base-Backbone interact. energy: -0.294 local terms energy: -254.457980 where: bonds (distance) C4'-P energy: -55.619 bonds (distance) P-C4' energy: -58.148 flat angles C4'-P-C4' energy: -56.953 flat angles P-C4'-P energy: -34.426 tors. eta vs tors. theta energy: -49.312 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: 6, replica: 4 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -709.918050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.918050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.918050 (E_RNA) where: Base-Base interactions energy: -449.304 where: short stacking energy: -217.950 Base-Backbone interact. energy: -1.162 local terms energy: -259.451816 where: bonds (distance) C4'-P energy: -56.386 bonds (distance) P-C4' energy: -52.593 flat angles C4'-P-C4' energy: -53.197 flat angles P-C4'-P energy: -38.832 tors. eta vs tors. theta energy: -58.443 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: 7, replica: 5 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -595.093484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.093484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.093484 (E_RNA) where: Base-Base interactions energy: -369.141 where: short stacking energy: -164.981 Base-Backbone interact. energy: -0.068 local terms energy: -225.884557 where: bonds (distance) C4'-P energy: -53.124 bonds (distance) P-C4' energy: -60.650 flat angles C4'-P-C4' energy: -45.862 flat angles P-C4'-P energy: -33.954 tors. eta vs tors. theta energy: -32.296 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: 10 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -480.164605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.164605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.164605 (E_RNA) where: Base-Base interactions energy: -273.946 where: short stacking energy: -132.653 Base-Backbone interact. energy: -0.947 local terms energy: -205.270977 where: bonds (distance) C4'-P energy: -57.509 bonds (distance) P-C4' energy: -51.881 flat angles C4'-P-C4' energy: -45.105 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -27.101 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: 2 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -413.754368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.754368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.754368 (E_RNA) where: Base-Base interactions energy: -239.933 where: short stacking energy: -139.944 Base-Backbone interact. energy: -1.513 local terms energy: -172.308394 where: bonds (distance) C4'-P energy: -34.696 bonds (distance) P-C4' energy: -46.497 flat angles C4'-P-C4' energy: -48.312 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -15.704 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: 10, replica: 7 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -271.563488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.563488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.563488 (E_RNA) where: Base-Base interactions energy: -91.269 where: short stacking energy: -74.263 Base-Backbone interact. energy: -0.008 local terms energy: -180.286701 where: bonds (distance) C4'-P energy: -58.829 bonds (distance) P-C4' energy: -59.521 flat angles C4'-P-C4' energy: -41.626 flat angles P-C4'-P energy: -28.760 tors. eta vs tors. theta energy: 8.449 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: 1, replica: 6 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -1000.475102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.475102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.475102 (E_RNA) where: Base-Base interactions energy: -668.961 where: short stacking energy: -297.288 Base-Backbone interact. energy: -0.539 local terms energy: -330.974497 where: bonds (distance) C4'-P energy: -61.883 bonds (distance) P-C4' energy: -64.382 flat angles C4'-P-C4' energy: -72.084 flat angles P-C4'-P energy: -45.191 tors. eta vs tors. theta energy: -87.435 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: 2, replica: 9 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -986.087936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.087936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.087936 (E_RNA) where: Base-Base interactions energy: -672.178 where: short stacking energy: -283.590 Base-Backbone interact. energy: -0.988 local terms energy: -312.921673 where: bonds (distance) C4'-P energy: -67.257 bonds (distance) P-C4' energy: -60.187 flat angles C4'-P-C4' energy: -63.937 flat angles P-C4'-P energy: -46.107 tors. eta vs tors. theta energy: -75.434 Dist. restrs. and SS energy: 0.000 (S_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: 373 Temperature: 1.000000 Total energy: -935.647053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.647053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.647053 (E_RNA) where: Base-Base interactions energy: -629.409 where: short stacking energy: -278.559 Base-Backbone interact. energy: -3.051 local terms energy: -303.187305 where: bonds (distance) C4'-P energy: -61.532 bonds (distance) P-C4' energy: -59.687 flat angles C4'-P-C4' energy: -68.262 flat angles P-C4'-P energy: -42.945 tors. eta vs tors. theta energy: -70.761 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: 4, replica: 3 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -806.240406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.240406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.240406 (E_RNA) where: Base-Base interactions energy: -523.126 where: short stacking energy: -241.039 Base-Backbone interact. energy: -1.258 local terms energy: -281.857036 where: bonds (distance) C4'-P energy: -55.857 bonds (distance) P-C4' energy: -57.853 flat angles C4'-P-C4' energy: -58.047 flat angles P-C4'-P energy: -42.033 tors. eta vs tors. theta energy: -68.067 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: 5, replica: 8 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -799.253447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.253447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.253447 (E_RNA) where: Base-Base interactions energy: -530.061 where: short stacking energy: -233.437 Base-Backbone interact. energy: -1.335 local terms energy: -267.857709 where: bonds (distance) C4'-P energy: -55.044 bonds (distance) P-C4' energy: -55.886 flat angles C4'-P-C4' energy: -62.537 flat angles P-C4'-P energy: -34.538 tors. eta vs tors. theta energy: -59.852 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: 4 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -717.387362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.387362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.387362 (E_RNA) where: Base-Base interactions energy: -466.975 where: short stacking energy: -202.670 Base-Backbone interact. energy: 0.390 local terms energy: -250.802764 where: bonds (distance) C4'-P energy: -61.217 bonds (distance) P-C4' energy: -46.011 flat angles C4'-P-C4' energy: -59.744 flat angles P-C4'-P energy: -35.832 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -604.234620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.234620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.234620 (E_RNA) where: Base-Base interactions energy: -384.291 where: short stacking energy: -175.986 Base-Backbone interact. energy: -0.066 local terms energy: -219.877865 where: bonds (distance) C4'-P energy: -39.248 bonds (distance) P-C4' energy: -50.471 flat angles C4'-P-C4' energy: -61.806 flat angles P-C4'-P energy: -34.150 tors. eta vs tors. theta energy: -34.202 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: 10 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -474.953894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.953894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.953894 (E_RNA) where: Base-Base interactions energy: -267.116 where: short stacking energy: -142.529 Base-Backbone interact. energy: -0.933 local terms energy: -206.905026 where: bonds (distance) C4'-P energy: -56.940 bonds (distance) P-C4' energy: -44.379 flat angles C4'-P-C4' energy: -53.398 flat angles P-C4'-P energy: -37.622 tors. eta vs tors. theta energy: -14.566 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: 9, replica: 2 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -389.805918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.805918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.805918 (E_RNA) where: Base-Base interactions energy: -195.759 where: short stacking energy: -102.190 Base-Backbone interact. energy: 2.616 local terms energy: -196.663733 where: bonds (distance) C4'-P energy: -61.188 bonds (distance) P-C4' energy: -57.566 flat angles C4'-P-C4' energy: -41.147 flat angles P-C4'-P energy: -27.674 tors. eta vs tors. theta energy: -9.089 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: 10, replica: 7 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -260.427082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.427082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.427082 (E_RNA) where: Base-Base interactions energy: -91.868 where: short stacking energy: -84.897 Base-Backbone interact. energy: 0.283 local terms energy: -168.842737 where: bonds (distance) C4'-P energy: -55.917 bonds (distance) P-C4' energy: -51.139 flat angles C4'-P-C4' energy: -43.151 flat angles P-C4'-P energy: -30.930 tors. eta vs tors. theta energy: 12.293 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: 1, replica: 6 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -994.658919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.658919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.658919 (E_RNA) where: Base-Base interactions energy: -681.192 where: short stacking energy: -313.403 Base-Backbone interact. energy: -1.244 local terms energy: -312.223280 where: bonds (distance) C4'-P energy: -55.932 bonds (distance) P-C4' energy: -57.644 flat angles C4'-P-C4' energy: -65.420 flat angles P-C4'-P energy: -39.959 tors. eta vs tors. theta energy: -93.268 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: 9 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -985.122443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.122443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.122443 (E_RNA) where: Base-Base interactions energy: -679.647 where: short stacking energy: -292.918 Base-Backbone interact. energy: -2.288 local terms energy: -303.186816 where: bonds (distance) C4'-P energy: -54.795 bonds (distance) P-C4' energy: -66.699 flat angles C4'-P-C4' energy: -65.922 flat angles P-C4'-P energy: -35.862 tors. eta vs tors. theta energy: -79.910 Dist. restrs. and SS energy: 0.000 (S_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: 374 Temperature: 1.000000 Total energy: -897.717107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.717107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.717107 (E_RNA) where: Base-Base interactions energy: -616.770 where: short stacking energy: -263.978 Base-Backbone interact. energy: -1.508 local terms energy: -279.439348 where: bonds (distance) C4'-P energy: -54.548 bonds (distance) P-C4' energy: -54.762 flat angles C4'-P-C4' energy: -65.474 flat angles P-C4'-P energy: -33.520 tors. eta vs tors. theta energy: -71.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -818.159627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.159627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.159627 (E_RNA) where: Base-Base interactions energy: -548.315 where: short stacking energy: -237.192 Base-Backbone interact. energy: -1.654 local terms energy: -268.190467 where: bonds (distance) C4'-P energy: -50.621 bonds (distance) P-C4' energy: -55.177 flat angles C4'-P-C4' energy: -57.930 flat angles P-C4'-P energy: -43.092 tors. eta vs tors. theta energy: -61.370 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: 5, replica: 8 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -809.988235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.988235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.988235 (E_RNA) where: Base-Base interactions energy: -555.806 where: short stacking energy: -259.548 Base-Backbone interact. energy: -0.967 local terms energy: -253.215698 where: bonds (distance) C4'-P energy: -47.416 bonds (distance) P-C4' energy: -49.889 flat angles C4'-P-C4' energy: -56.051 flat angles P-C4'-P energy: -34.043 tors. eta vs tors. theta energy: -65.817 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: 6, replica: 4 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -726.129018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.129018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.129018 (E_RNA) where: Base-Base interactions energy: -468.589 where: short stacking energy: -214.327 Base-Backbone interact. energy: -0.777 local terms energy: -256.763888 where: bonds (distance) C4'-P energy: -51.504 bonds (distance) P-C4' energy: -56.905 flat angles C4'-P-C4' energy: -58.891 flat angles P-C4'-P energy: -31.850 tors. eta vs tors. theta energy: -57.614 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: 7, replica: 5 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -592.990225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.990225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.990225 (E_RNA) where: Base-Base interactions energy: -383.814 where: short stacking energy: -170.267 Base-Backbone interact. energy: -1.513 local terms energy: -207.663376 where: bonds (distance) C4'-P energy: -48.379 bonds (distance) P-C4' energy: -51.669 flat angles C4'-P-C4' energy: -51.221 flat angles P-C4'-P energy: -29.126 tors. eta vs tors. theta energy: -27.268 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: 8, replica: 10 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -478.040406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.040406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.040406 (E_RNA) where: Base-Base interactions energy: -282.122 where: short stacking energy: -152.305 Base-Backbone interact. energy: -1.211 local terms energy: -194.707819 where: bonds (distance) C4'-P energy: -37.466 bonds (distance) P-C4' energy: -51.362 flat angles C4'-P-C4' energy: -62.214 flat angles P-C4'-P energy: -35.458 tors. eta vs tors. theta energy: -8.208 Dist. restrs. and SS energy: 0.000 (S_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: 374 Temperature: 1.300000 Total energy: -368.571463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.571463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.571463 (E_RNA) where: Base-Base interactions energy: -188.282 where: short stacking energy: -95.267 Base-Backbone interact. energy: 0.798 local terms energy: -181.087927 where: bonds (distance) C4'-P energy: -50.910 bonds (distance) P-C4' energy: -53.363 flat angles C4'-P-C4' energy: -42.830 flat angles P-C4'-P energy: -39.102 tors. eta vs tors. theta energy: 5.118 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: 10, replica: 7 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -257.424841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.424841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.424841 (E_RNA) where: Base-Base interactions energy: -85.210 where: short stacking energy: -60.723 Base-Backbone interact. energy: -0.551 local terms energy: -171.663734 where: bonds (distance) C4'-P energy: -57.899 bonds (distance) P-C4' energy: -64.571 flat angles C4'-P-C4' energy: -37.094 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: 14.956 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: 1, replica: 6 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -1000.406815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.406815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.406815 (E_RNA) where: Base-Base interactions energy: -672.266 where: short stacking energy: -306.516 Base-Backbone interact. energy: -0.384 local terms energy: -327.757029 where: bonds (distance) C4'-P energy: -60.531 bonds (distance) P-C4' energy: -57.400 flat angles C4'-P-C4' energy: -69.268 flat angles P-C4'-P energy: -51.165 tors. eta vs tors. theta energy: -89.392 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: 9 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -972.697115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.697115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.697115 (E_RNA) where: Base-Base interactions energy: -668.899 where: short stacking energy: -281.246 Base-Backbone interact. energy: -0.976 local terms energy: -302.821839 where: bonds (distance) C4'-P energy: -52.302 bonds (distance) P-C4' energy: -61.340 flat angles C4'-P-C4' energy: -68.288 flat angles P-C4'-P energy: -47.137 tors. eta vs tors. theta energy: -73.755 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: 3, replica: 1 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -893.486693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.486693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.486693 (E_RNA) where: Base-Base interactions energy: -596.743 where: short stacking energy: -275.137 Base-Backbone interact. energy: -0.735 local terms energy: -296.008747 where: bonds (distance) C4'-P energy: -60.389 bonds (distance) P-C4' energy: -60.700 flat angles C4'-P-C4' energy: -66.132 flat angles P-C4'-P energy: -39.922 tors. eta vs tors. theta energy: -68.866 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: 8 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -847.689816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.689816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.689816 (E_RNA) where: Base-Base interactions energy: -575.970 where: short stacking energy: -245.790 Base-Backbone interact. energy: -0.233 local terms energy: -271.487008 where: bonds (distance) C4'-P energy: -60.570 bonds (distance) P-C4' energy: -55.950 flat angles C4'-P-C4' energy: -58.034 flat angles P-C4'-P energy: -39.379 tors. eta vs tors. theta energy: -57.553 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: 5, replica: 3 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -764.350389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.350389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.350389 (E_RNA) where: Base-Base interactions energy: -528.139 where: short stacking energy: -202.917 Base-Backbone interact. energy: 0.010 local terms energy: -236.221577 where: bonds (distance) C4'-P energy: -49.006 bonds (distance) P-C4' energy: -46.920 flat angles C4'-P-C4' energy: -63.449 flat angles P-C4'-P energy: -34.738 tors. eta vs tors. theta energy: -42.109 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: 6, replica: 4 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -729.791201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.791201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.791201 (E_RNA) where: Base-Base interactions energy: -474.285 where: short stacking energy: -219.008 Base-Backbone interact. energy: -1.477 local terms energy: -254.030103 where: bonds (distance) C4'-P energy: -45.270 bonds (distance) P-C4' energy: -50.360 flat angles C4'-P-C4' energy: -60.219 flat angles P-C4'-P energy: -44.131 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: 7, replica: 5 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -579.789544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.789544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.789544 (E_RNA) where: Base-Base interactions energy: -353.415 where: short stacking energy: -173.611 Base-Backbone interact. energy: -0.986 local terms energy: -225.388971 where: bonds (distance) C4'-P energy: -52.710 bonds (distance) P-C4' energy: -53.178 flat angles C4'-P-C4' energy: -58.237 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -35.534 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: 8, replica: 10 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -466.411841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.411841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.411841 (E_RNA) where: Base-Base interactions energy: -249.198 where: short stacking energy: -139.588 Base-Backbone interact. energy: -0.899 local terms energy: -216.314741 where: bonds (distance) C4'-P energy: -53.813 bonds (distance) P-C4' energy: -63.651 flat angles C4'-P-C4' energy: -48.392 flat angles P-C4'-P energy: -34.839 tors. eta vs tors. theta energy: -15.619 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: 9, replica: 2 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -363.912010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.912010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.912010 (E_RNA) where: Base-Base interactions energy: -182.251 where: short stacking energy: -109.155 Base-Backbone interact. energy: -0.581 local terms energy: -181.079398 where: bonds (distance) C4'-P energy: -40.616 bonds (distance) P-C4' energy: -60.140 flat angles C4'-P-C4' energy: -40.931 flat angles P-C4'-P energy: -28.654 tors. eta vs tors. theta energy: -10.738 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: 10, replica: 7 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -298.853854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.853854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.853854 (E_RNA) where: Base-Base interactions energy: -129.203 where: short stacking energy: -87.761 Base-Backbone interact. energy: -1.158 local terms energy: -168.492107 where: bonds (distance) C4'-P energy: -51.954 bonds (distance) P-C4' energy: -55.549 flat angles C4'-P-C4' energy: -40.833 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -0.750 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: 1, replica: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -982.275082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.275082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.275082 (E_RNA) where: Base-Base interactions energy: -658.019 where: short stacking energy: -298.707 Base-Backbone interact. energy: 0.018 local terms energy: -324.273870 where: bonds (distance) C4'-P energy: -52.786 bonds (distance) P-C4' energy: -66.829 flat angles C4'-P-C4' energy: -65.924 flat angles P-C4'-P energy: -42.327 tors. eta vs tors. theta energy: -96.408 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: 2, replica: 9 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -983.346510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.346510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.346510 (E_RNA) where: Base-Base interactions energy: -670.961 where: short stacking energy: -270.405 Base-Backbone interact. energy: -1.122 local terms energy: -311.263277 where: bonds (distance) C4'-P energy: -55.298 bonds (distance) P-C4' energy: -68.908 flat angles C4'-P-C4' energy: -67.657 flat angles P-C4'-P energy: -49.384 tors. eta vs tors. theta energy: -70.016 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: 3, replica: 1 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -878.584916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.584916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.584916 (E_RNA) where: Base-Base interactions energy: -579.560 where: short stacking energy: -274.665 Base-Backbone interact. energy: -1.370 local terms energy: -297.655158 where: bonds (distance) C4'-P energy: -54.861 bonds (distance) P-C4' energy: -58.115 flat angles C4'-P-C4' energy: -64.163 flat angles P-C4'-P energy: -45.029 tors. eta vs tors. theta energy: -75.487 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: 4, replica: 8 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -848.722930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.722930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.722930 (E_RNA) where: Base-Base interactions energy: -563.761 where: short stacking energy: -244.176 Base-Backbone interact. energy: 0.288 local terms energy: -285.249918 where: bonds (distance) C4'-P energy: -57.901 bonds (distance) P-C4' energy: -57.213 flat angles C4'-P-C4' energy: -69.709 flat angles P-C4'-P energy: -37.404 tors. eta vs tors. theta energy: -63.022 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: 376 Temperature: 1.100000 Total energy: -765.112627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.112627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.112627 (E_RNA) where: Base-Base interactions energy: -518.770 where: short stacking energy: -214.490 Base-Backbone interact. energy: 0.496 local terms energy: -246.838795 where: bonds (distance) C4'-P energy: -55.586 bonds (distance) P-C4' energy: -58.436 flat angles C4'-P-C4' energy: -57.431 flat angles P-C4'-P energy: -28.912 tors. eta vs tors. theta energy: -46.473 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: 6, replica: 4 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -723.367981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.367981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.367981 (E_RNA) where: Base-Base interactions energy: -476.766 where: short stacking energy: -219.326 Base-Backbone interact. energy: -0.830 local terms energy: -245.771766 where: bonds (distance) C4'-P energy: -45.757 bonds (distance) P-C4' energy: -59.120 flat angles C4'-P-C4' energy: -51.456 flat angles P-C4'-P energy: -32.404 tors. eta vs tors. theta energy: -57.034 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: 7, replica: 5 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -577.609029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.609029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.609029 (E_RNA) where: Base-Base interactions energy: -354.534 where: short stacking energy: -168.315 Base-Backbone interact. energy: -0.826 local terms energy: -222.248462 where: bonds (distance) C4'-P energy: -44.091 bonds (distance) P-C4' energy: -49.745 flat angles C4'-P-C4' energy: -58.136 flat angles P-C4'-P energy: -36.633 tors. eta vs tors. theta energy: -33.643 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: 8, replica: 10 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -470.342387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.342387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.342387 (E_RNA) where: Base-Base interactions energy: -272.738 where: short stacking energy: -146.427 Base-Backbone interact. energy: 0.954 local terms energy: -198.557915 where: bonds (distance) C4'-P energy: -49.656 bonds (distance) P-C4' energy: -46.543 flat angles C4'-P-C4' energy: -53.128 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -29.822 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: 9, replica: 2 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -351.309238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.309238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.309238 (E_RNA) where: Base-Base interactions energy: -161.098 where: short stacking energy: -93.733 Base-Backbone interact. energy: -2.387 local terms energy: -187.824264 where: bonds (distance) C4'-P energy: -55.401 bonds (distance) P-C4' energy: -51.429 flat angles C4'-P-C4' energy: -48.488 flat angles P-C4'-P energy: -33.663 tors. eta vs tors. theta energy: 1.157 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: 10, replica: 7 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -253.136972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.136972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.136972 (E_RNA) where: Base-Base interactions energy: -85.712 where: short stacking energy: -74.203 Base-Backbone interact. energy: -1.036 local terms energy: -166.389013 where: bonds (distance) C4'-P energy: -48.468 bonds (distance) P-C4' energy: -48.068 flat angles C4'-P-C4' energy: -39.405 flat angles P-C4'-P energy: -27.914 tors. eta vs tors. theta energy: -2.534 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: 1, replica: 6 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1005.331709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.331709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.331709 (E_RNA) where: Base-Base interactions energy: -666.813 where: short stacking energy: -313.617 Base-Backbone interact. energy: 0.327 local terms energy: -338.845539 where: bonds (distance) C4'-P energy: -65.371 bonds (distance) P-C4' energy: -66.120 flat angles C4'-P-C4' energy: -70.620 flat angles P-C4'-P energy: -37.378 tors. eta vs tors. theta energy: -99.356 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: 2, replica: 9 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -987.933110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.933110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.933110 (E_RNA) where: Base-Base interactions energy: -659.622 where: short stacking energy: -268.889 Base-Backbone interact. energy: -2.655 local terms energy: -325.656105 where: bonds (distance) C4'-P energy: -64.013 bonds (distance) P-C4' energy: -62.936 flat angles C4'-P-C4' energy: -72.014 flat angles P-C4'-P energy: -47.367 tors. eta vs tors. theta energy: -79.326 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: 3, replica: 1 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -882.982857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.982857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.982857 (E_RNA) where: Base-Base interactions energy: -586.702 where: short stacking energy: -289.196 Base-Backbone interact. energy: -0.199 local terms energy: -296.082085 where: bonds (distance) C4'-P energy: -62.906 bonds (distance) P-C4' energy: -52.389 flat angles C4'-P-C4' energy: -65.210 flat angles P-C4'-P energy: -42.421 tors. eta vs tors. theta energy: -73.156 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: 8 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -884.059791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.059791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.059791 (E_RNA) where: Base-Base interactions energy: -607.244 where: short stacking energy: -261.792 Base-Backbone interact. energy: -0.772 local terms energy: -276.044037 where: bonds (distance) C4'-P energy: -51.961 bonds (distance) P-C4' energy: -63.184 flat angles C4'-P-C4' energy: -62.619 flat angles P-C4'-P energy: -38.247 tors. eta vs tors. theta energy: -60.033 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: 3 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -794.386297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.386297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.386297 (E_RNA) where: Base-Base interactions energy: -491.678 where: short stacking energy: -232.183 Base-Backbone interact. energy: -0.531 local terms energy: -302.177936 where: bonds (distance) C4'-P energy: -64.859 bonds (distance) P-C4' energy: -54.400 flat angles C4'-P-C4' energy: -70.816 flat angles P-C4'-P energy: -44.771 tors. eta vs tors. theta energy: -67.333 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: 6, replica: 4 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -729.618920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.618920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.618920 (E_RNA) where: Base-Base interactions energy: -469.473 where: short stacking energy: -224.891 Base-Backbone interact. energy: -1.227 local terms energy: -258.919077 where: bonds (distance) C4'-P energy: -53.655 bonds (distance) P-C4' energy: -52.126 flat angles C4'-P-C4' energy: -58.234 flat angles P-C4'-P energy: -38.857 tors. eta vs tors. theta energy: -56.046 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: 7, replica: 5 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -597.146487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.146487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.146487 (E_RNA) where: Base-Base interactions energy: -371.567 where: short stacking energy: -188.065 Base-Backbone interact. energy: 0.704 local terms energy: -226.284405 where: bonds (distance) C4'-P energy: -59.978 bonds (distance) P-C4' energy: -46.633 flat angles C4'-P-C4' energy: -58.406 flat angles P-C4'-P energy: -28.348 tors. eta vs tors. theta energy: -32.918 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: 10 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -469.816013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.816013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.816013 (E_RNA) where: Base-Base interactions energy: -277.956 where: short stacking energy: -135.806 Base-Backbone interact. energy: 2.639 local terms energy: -194.499162 where: bonds (distance) C4'-P energy: -52.237 bonds (distance) P-C4' energy: -43.767 flat angles C4'-P-C4' energy: -51.805 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -19.472 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: 9, replica: 2 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -379.086796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.086796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.086796 (E_RNA) where: Base-Base interactions energy: -206.823 where: short stacking energy: -112.963 Base-Backbone interact. energy: 1.087 local terms energy: -173.350241 where: bonds (distance) C4'-P energy: -51.888 bonds (distance) P-C4' energy: -51.853 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -10.488 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: 7 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -263.056382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.056382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.056382 (E_RNA) where: Base-Base interactions energy: -90.049 where: short stacking energy: -65.672 Base-Backbone interact. energy: 0.137 local terms energy: -173.144132 where: bonds (distance) C4'-P energy: -60.251 bonds (distance) P-C4' energy: -50.999 flat angles C4'-P-C4' energy: -53.391 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: 16.254 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: 1, replica: 9 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -1005.363522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.363522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.363522 (E_RNA) where: Base-Base interactions energy: -696.997 where: short stacking energy: -286.289 Base-Backbone interact. energy: -4.688 local terms energy: -303.678601 where: bonds (distance) C4'-P energy: -60.323 bonds (distance) P-C4' energy: -54.922 flat angles C4'-P-C4' energy: -71.375 flat angles P-C4'-P energy: -43.313 tors. eta vs tors. theta energy: -73.746 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: 378 Temperature: 0.950000 Total energy: -978.672988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.672988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.672988 (E_RNA) where: Base-Base interactions energy: -657.765 where: short stacking energy: -299.884 Base-Backbone interact. energy: -0.996 local terms energy: -319.912453 where: bonds (distance) C4'-P energy: -52.442 bonds (distance) P-C4' energy: -57.320 flat angles C4'-P-C4' energy: -71.406 flat angles P-C4'-P energy: -46.624 tors. eta vs tors. theta energy: -92.120 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: 3, replica: 8 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -865.250481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.250481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.250481 (E_RNA) where: Base-Base interactions energy: -575.767 where: short stacking energy: -244.215 Base-Backbone interact. energy: -1.913 local terms energy: -287.570818 where: bonds (distance) C4'-P energy: -56.082 bonds (distance) P-C4' energy: -59.679 flat angles C4'-P-C4' energy: -61.832 flat angles P-C4'-P energy: -39.937 tors. eta vs tors. theta energy: -70.041 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: 4, replica: 1 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -853.386426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.386426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.386426 (E_RNA) where: Base-Base interactions energy: -577.672 where: short stacking energy: -265.907 Base-Backbone interact. energy: 0.070 local terms energy: -275.784889 where: bonds (distance) C4'-P energy: -47.637 bonds (distance) P-C4' energy: -55.513 flat angles C4'-P-C4' energy: -60.247 flat angles P-C4'-P energy: -36.114 tors. eta vs tors. theta energy: -76.274 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: 4 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -721.944110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.944110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.944110 (E_RNA) where: Base-Base interactions energy: -462.616 where: short stacking energy: -207.874 Base-Backbone interact. energy: -1.732 local terms energy: -257.596484 where: bonds (distance) C4'-P energy: -53.664 bonds (distance) P-C4' energy: -53.741 flat angles C4'-P-C4' energy: -61.559 flat angles P-C4'-P energy: -34.636 tors. eta vs tors. theta energy: -53.997 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: 6, replica: 3 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -769.372748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.372748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.372748 (E_RNA) where: Base-Base interactions energy: -502.184 where: short stacking energy: -212.256 Base-Backbone interact. energy: -2.441 local terms energy: -264.747762 where: bonds (distance) C4'-P energy: -48.177 bonds (distance) P-C4' energy: -49.806 flat angles C4'-P-C4' energy: -61.226 flat angles P-C4'-P energy: -41.347 tors. eta vs tors. theta energy: -64.190 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: 7, replica: 5 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -629.103745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.103745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.103745 (E_RNA) where: Base-Base interactions energy: -401.340 where: short stacking energy: -205.809 Base-Backbone interact. energy: 0.237 local terms energy: -227.999996 where: bonds (distance) C4'-P energy: -65.683 bonds (distance) P-C4' energy: -41.600 flat angles C4'-P-C4' energy: -52.303 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -44.095 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: 8, replica: 10 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -428.908586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.908586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.908586 (E_RNA) where: Base-Base interactions energy: -223.057 where: short stacking energy: -122.606 Base-Backbone interact. energy: -0.796 local terms energy: -205.055791 where: bonds (distance) C4'-P energy: -51.463 bonds (distance) P-C4' energy: -49.785 flat angles C4'-P-C4' energy: -54.438 flat angles P-C4'-P energy: -34.446 tors. eta vs tors. theta energy: -14.923 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: 9, replica: 2 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -372.914633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.914633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.914633 (E_RNA) where: Base-Base interactions energy: -198.118 where: short stacking energy: -109.311 Base-Backbone interact. energy: -1.472 local terms energy: -173.324623 where: bonds (distance) C4'-P energy: -45.883 bonds (distance) P-C4' energy: -43.292 flat angles C4'-P-C4' energy: -48.372 flat angles P-C4'-P energy: -33.341 tors. eta vs tors. theta energy: -2.438 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: 10, replica: 7 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -241.225122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.225122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.225122 (E_RNA) where: Base-Base interactions energy: -62.783 where: short stacking energy: -55.775 Base-Backbone interact. energy: 1.798 local terms energy: -180.240119 where: bonds (distance) C4'-P energy: -50.748 bonds (distance) P-C4' energy: -62.618 flat angles C4'-P-C4' energy: -48.149 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: 6.104 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: 9 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -1015.102754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.102754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.102754 (E_RNA) where: Base-Base interactions energy: -697.046 where: short stacking energy: -270.724 Base-Backbone interact. energy: -2.923 local terms energy: -315.133715 where: bonds (distance) C4'-P energy: -58.138 bonds (distance) P-C4' energy: -67.034 flat angles C4'-P-C4' energy: -69.893 flat angles P-C4'-P energy: -47.086 tors. eta vs tors. theta energy: -72.983 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: 2, replica: 6 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -974.674600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.674600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.674600 (E_RNA) where: Base-Base interactions energy: -644.518 where: short stacking energy: -295.670 Base-Backbone interact. energy: -0.670 local terms energy: -329.486529 where: bonds (distance) C4'-P energy: -57.286 bonds (distance) P-C4' energy: -63.311 flat angles C4'-P-C4' energy: -70.751 flat angles P-C4'-P energy: -48.067 tors. eta vs tors. theta energy: -90.072 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: 3, replica: 8 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -875.146029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.146029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.146029 (E_RNA) where: Base-Base interactions energy: -583.083 where: short stacking energy: -266.526 Base-Backbone interact. energy: 3.018 local terms energy: -295.081367 where: bonds (distance) C4'-P energy: -62.436 bonds (distance) P-C4' energy: -56.837 flat angles C4'-P-C4' energy: -57.786 flat angles P-C4'-P energy: -42.809 tors. eta vs tors. theta energy: -75.213 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: 379 Temperature: 1.050000 Total energy: -881.971803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.971803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.971803 (E_RNA) where: Base-Base interactions energy: -606.836 where: short stacking energy: -254.523 Base-Backbone interact. energy: 0.856 local terms energy: -275.991128 where: bonds (distance) C4'-P energy: -49.048 bonds (distance) P-C4' energy: -45.711 flat angles C4'-P-C4' energy: -59.016 flat angles P-C4'-P energy: -46.219 tors. eta vs tors. theta energy: -75.997 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: 5, replica: 4 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -770.100967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.100967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.100967 (E_RNA) where: Base-Base interactions energy: -496.362 where: short stacking energy: -233.441 Base-Backbone interact. energy: -1.263 local terms energy: -272.475183 where: bonds (distance) C4'-P energy: -46.452 bonds (distance) P-C4' energy: -61.234 flat angles C4'-P-C4' energy: -65.888 flat angles P-C4'-P energy: -36.202 tors. eta vs tors. theta energy: -62.699 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: 6, replica: 3 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -717.284646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.284646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.284646 (E_RNA) where: Base-Base interactions energy: -458.444 where: short stacking energy: -196.321 Base-Backbone interact. energy: -1.462 local terms energy: -257.379408 where: bonds (distance) C4'-P energy: -56.290 bonds (distance) P-C4' energy: -64.068 flat angles C4'-P-C4' energy: -60.996 flat angles P-C4'-P energy: -32.927 tors. eta vs tors. theta energy: -43.098 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: 5 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -639.067353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.067353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.067353 (E_RNA) where: Base-Base interactions energy: -420.882 where: short stacking energy: -173.887 Base-Backbone interact. energy: 4.671 local terms energy: -222.856260 where: bonds (distance) C4'-P energy: -57.745 bonds (distance) P-C4' energy: -48.662 flat angles C4'-P-C4' energy: -57.513 flat angles P-C4'-P energy: -31.251 tors. eta vs tors. theta energy: -27.685 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: 8, replica: 2 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -456.385069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.385069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.385069 (E_RNA) where: Base-Base interactions energy: -250.959 where: short stacking energy: -148.572 Base-Backbone interact. energy: 2.695 local terms energy: -208.120979 where: bonds (distance) C4'-P energy: -50.793 bonds (distance) P-C4' energy: -40.663 flat angles C4'-P-C4' energy: -48.852 flat angles P-C4'-P energy: -32.331 tors. eta vs tors. theta energy: -35.482 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: 9, replica: 10 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -422.965889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.965889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.965889 (E_RNA) where: Base-Base interactions energy: -239.779 where: short stacking energy: -122.184 Base-Backbone interact. energy: -0.386 local terms energy: -182.800460 where: bonds (distance) C4'-P energy: -45.745 bonds (distance) P-C4' energy: -48.204 flat angles C4'-P-C4' energy: -50.441 flat angles P-C4'-P energy: -29.295 tors. eta vs tors. theta energy: -9.116 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: 10, replica: 7 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -262.775421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.775421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.775421 (E_RNA) where: Base-Base interactions energy: -87.107 where: short stacking energy: -86.846 Base-Backbone interact. energy: 2.680 local terms energy: -178.348704 where: bonds (distance) C4'-P energy: -52.930 bonds (distance) P-C4' energy: -53.415 flat angles C4'-P-C4' energy: -38.228 flat angles P-C4'-P energy: -31.547 tors. eta vs tors. theta energy: -2.228 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: 9 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1005.820399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.820399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.820399 (E_RNA) where: Base-Base interactions energy: -695.544 where: short stacking energy: -295.512 Base-Backbone interact. energy: -0.079 local terms energy: -310.197577 where: bonds (distance) C4'-P energy: -54.805 bonds (distance) P-C4' energy: -56.944 flat angles C4'-P-C4' energy: -71.820 flat angles P-C4'-P energy: -45.127 tors. eta vs tors. theta energy: -81.502 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: 6 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -979.826825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.826825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.826825 (E_RNA) where: Base-Base interactions energy: -663.366 where: short stacking energy: -306.358 Base-Backbone interact. energy: -2.023 local terms energy: -314.437437 where: bonds (distance) C4'-P energy: -67.940 bonds (distance) P-C4' energy: -52.939 flat angles C4'-P-C4' energy: -65.450 flat angles P-C4'-P energy: -47.486 tors. eta vs tors. theta energy: -80.623 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: 3, replica: 8 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -885.737225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.737225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.737225 (E_RNA) where: Base-Base interactions energy: -574.886 where: short stacking energy: -244.000 Base-Backbone interact. energy: -2.752 local terms energy: -308.099580 where: bonds (distance) C4'-P energy: -56.853 bonds (distance) P-C4' energy: -66.056 flat angles C4'-P-C4' energy: -64.382 flat angles P-C4'-P energy: -40.685 tors. eta vs tors. theta energy: -80.125 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: 1 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -865.452470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.452470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.452470 (E_RNA) where: Base-Base interactions energy: -572.331 where: short stacking energy: -249.869 Base-Backbone interact. energy: -1.041 local terms energy: -292.079904 where: bonds (distance) C4'-P energy: -51.465 bonds (distance) P-C4' energy: -54.412 flat angles C4'-P-C4' energy: -62.763 flat angles P-C4'-P energy: -44.057 tors. eta vs tors. theta energy: -79.383 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: 5, replica: 4 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -749.449762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.449762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.449762 (E_RNA) where: Base-Base interactions energy: -479.957 where: short stacking energy: -216.029 Base-Backbone interact. energy: -1.612 local terms energy: -267.881318 where: bonds (distance) C4'-P energy: -53.963 bonds (distance) P-C4' energy: -65.823 flat angles C4'-P-C4' energy: -56.220 flat angles P-C4'-P energy: -34.769 tors. eta vs tors. theta energy: -57.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -737.584413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.584413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.584413 (E_RNA) where: Base-Base interactions energy: -485.246 where: short stacking energy: -234.184 Base-Backbone interact. energy: -0.988 local terms energy: -251.350362 where: bonds (distance) C4'-P energy: -38.884 bonds (distance) P-C4' energy: -58.576 flat angles C4'-P-C4' energy: -62.362 flat angles P-C4'-P energy: -35.092 tors. eta vs tors. theta energy: -56.436 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: 7, replica: 5 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -639.482545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.482545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.482545 (E_RNA) where: Base-Base interactions energy: -399.579 where: short stacking energy: -170.563 Base-Backbone interact. energy: 0.345 local terms energy: -240.248380 where: bonds (distance) C4'-P energy: -54.237 bonds (distance) P-C4' energy: -51.478 flat angles C4'-P-C4' energy: -55.674 flat angles P-C4'-P energy: -32.614 tors. eta vs tors. theta energy: -46.246 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: 8, replica: 2 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -405.067500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.067500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.067500 (E_RNA) where: Base-Base interactions energy: -208.159 where: short stacking energy: -147.077 Base-Backbone interact. energy: -1.933 local terms energy: -194.975998 where: bonds (distance) C4'-P energy: -46.052 bonds (distance) P-C4' energy: -54.825 flat angles C4'-P-C4' energy: -51.025 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -23.890 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: 10 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -422.357841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.357841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.357841 (E_RNA) where: Base-Base interactions energy: -214.678 where: short stacking energy: -108.941 Base-Backbone interact. energy: 0.340 local terms energy: -208.019250 where: bonds (distance) C4'-P energy: -49.497 bonds (distance) P-C4' energy: -54.160 flat angles C4'-P-C4' energy: -58.602 flat angles P-C4'-P energy: -33.814 tors. eta vs tors. theta energy: -11.947 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: 10, replica: 7 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -263.842475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.842475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.842475 (E_RNA) where: Base-Base interactions energy: -107.010 where: short stacking energy: -67.837 Base-Backbone interact. energy: -1.140 local terms energy: -155.692100 where: bonds (distance) C4'-P energy: -49.725 bonds (distance) P-C4' energy: -59.793 flat angles C4'-P-C4' energy: -41.738 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: 21.618 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: 1, replica: 9 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1033.710616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.710616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.710616 (E_RNA) where: Base-Base interactions energy: -721.893 where: short stacking energy: -295.576 Base-Backbone interact. energy: -1.467 local terms energy: -310.351198 where: bonds (distance) C4'-P energy: -56.942 bonds (distance) P-C4' energy: -58.836 flat angles C4'-P-C4' energy: -76.411 flat angles P-C4'-P energy: -45.132 tors. eta vs tors. theta energy: -73.031 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: 6 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -979.812351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.812351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.812351 (E_RNA) where: Base-Base interactions energy: -659.974 where: short stacking energy: -294.545 Base-Backbone interact. energy: -1.149 local terms energy: -318.689465 where: bonds (distance) C4'-P energy: -53.442 bonds (distance) P-C4' energy: -62.631 flat angles C4'-P-C4' energy: -74.971 flat angles P-C4'-P energy: -36.945 tors. eta vs tors. theta energy: -90.701 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: 3, replica: 8 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -876.123822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.123822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.123822 (E_RNA) where: Base-Base interactions energy: -577.572 where: short stacking energy: -277.799 Base-Backbone interact. energy: -1.051 local terms energy: -297.500458 where: bonds (distance) C4'-P energy: -56.346 bonds (distance) P-C4' energy: -58.635 flat angles C4'-P-C4' energy: -64.650 flat angles P-C4'-P energy: -38.848 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: 4, replica: 1 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -871.556762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.556762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.556762 (E_RNA) where: Base-Base interactions energy: -582.080 where: short stacking energy: -268.707 Base-Backbone interact. energy: -1.497 local terms energy: -287.980206 where: bonds (distance) C4'-P energy: -55.442 bonds (distance) P-C4' energy: -59.246 flat angles C4'-P-C4' energy: -55.878 flat angles P-C4'-P energy: -42.909 tors. eta vs tors. theta energy: -74.505 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: 5, replica: 4 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -728.925168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.925168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.925168 (E_RNA) where: Base-Base interactions energy: -467.826 where: short stacking energy: -223.628 Base-Backbone interact. energy: -1.314 local terms energy: -259.785168 where: bonds (distance) C4'-P energy: -55.928 bonds (distance) P-C4' energy: -60.522 flat angles C4'-P-C4' energy: -60.729 flat angles P-C4'-P energy: -31.024 tors. eta vs tors. theta energy: -51.581 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: 6, replica: 3 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -739.122881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.122881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.122881 (E_RNA) where: Base-Base interactions energy: -484.892 where: short stacking energy: -224.511 Base-Backbone interact. energy: -0.831 local terms energy: -253.399225 where: bonds (distance) C4'-P energy: -52.346 bonds (distance) P-C4' energy: -64.302 flat angles C4'-P-C4' energy: -47.285 flat angles P-C4'-P energy: -34.222 tors. eta vs tors. theta energy: -55.245 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: 5 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -638.351789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.351789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.351789 (E_RNA) where: Base-Base interactions energy: -400.612 where: short stacking energy: -186.556 Base-Backbone interact. energy: 1.168 local terms energy: -238.907754 where: bonds (distance) C4'-P energy: -49.317 bonds (distance) P-C4' energy: -45.806 flat angles C4'-P-C4' energy: -56.970 flat angles P-C4'-P energy: -40.384 tors. eta vs tors. theta energy: -46.432 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: 10 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -435.569224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.569224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.569224 (E_RNA) where: Base-Base interactions energy: -249.814 where: short stacking energy: -127.491 Base-Backbone interact. energy: -1.125 local terms energy: -184.629345 where: bonds (distance) C4'-P energy: -48.655 bonds (distance) P-C4' energy: -44.009 flat angles C4'-P-C4' energy: -49.533 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -17.804 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: 9, replica: 2 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -373.743831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.743831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.743831 (E_RNA) where: Base-Base interactions energy: -178.243 where: short stacking energy: -99.896 Base-Backbone interact. energy: 0.549 local terms energy: -196.050204 where: bonds (distance) C4'-P energy: -54.823 bonds (distance) P-C4' energy: -54.041 flat angles C4'-P-C4' energy: -46.362 flat angles P-C4'-P energy: -35.971 tors. eta vs tors. theta energy: -4.854 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: 7 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -255.145963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.145963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.145963 (E_RNA) where: Base-Base interactions energy: -107.863 where: short stacking energy: -89.291 Base-Backbone interact. energy: -0.803 local terms energy: -146.480329 where: bonds (distance) C4'-P energy: -33.813 bonds (distance) P-C4' energy: -57.474 flat angles C4'-P-C4' energy: -43.930 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: 10.058 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: 1, replica: 9 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1035.324165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.324165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.324165 (E_RNA) where: Base-Base interactions energy: -708.604 where: short stacking energy: -289.109 Base-Backbone interact. energy: -3.263 local terms energy: -323.457206 where: bonds (distance) C4'-P energy: -57.647 bonds (distance) P-C4' energy: -65.699 flat angles C4'-P-C4' energy: -66.380 flat angles P-C4'-P energy: -51.021 tors. eta vs tors. theta energy: -82.710 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: 2, replica: 6 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -1000.858106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.858106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.858106 (E_RNA) where: Base-Base interactions energy: -675.677 where: short stacking energy: -289.079 Base-Backbone interact. energy: -1.124 local terms energy: -324.057384 where: bonds (distance) C4'-P energy: -50.179 bonds (distance) P-C4' energy: -68.473 flat angles C4'-P-C4' energy: -70.672 flat angles P-C4'-P energy: -46.876 tors. eta vs tors. theta energy: -87.857 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: 3, replica: 1 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -892.966552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.966552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.966552 (E_RNA) where: Base-Base interactions energy: -609.511 where: short stacking energy: -267.157 Base-Backbone interact. energy: -0.827 local terms energy: -282.629063 where: bonds (distance) C4'-P energy: -57.784 bonds (distance) P-C4' energy: -56.904 flat angles C4'-P-C4' energy: -66.159 flat angles P-C4'-P energy: -28.113 tors. eta vs tors. theta energy: -73.669 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: 4, replica: 8 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -825.544209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.544209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.544209 (E_RNA) where: Base-Base interactions energy: -542.417 where: short stacking energy: -242.182 Base-Backbone interact. energy: -0.536 local terms energy: -282.590776 where: bonds (distance) C4'-P energy: -63.487 bonds (distance) P-C4' energy: -58.850 flat angles C4'-P-C4' energy: -67.242 flat angles P-C4'-P energy: -32.599 tors. eta vs tors. theta energy: -60.414 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: 4 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -752.701170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.701170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.701170 (E_RNA) where: Base-Base interactions energy: -478.901 where: short stacking energy: -221.868 Base-Backbone interact. energy: -0.728 local terms energy: -273.072024 where: bonds (distance) C4'-P energy: -59.335 bonds (distance) P-C4' energy: -59.880 flat angles C4'-P-C4' energy: -59.247 flat angles P-C4'-P energy: -34.867 tors. eta vs tors. theta energy: -59.742 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: 6, replica: 3 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -763.720713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.720713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.720713 (E_RNA) where: Base-Base interactions energy: -515.418 where: short stacking energy: -248.358 Base-Backbone interact. energy: 1.190 local terms energy: -249.492175 where: bonds (distance) C4'-P energy: -44.408 bonds (distance) P-C4' energy: -61.275 flat angles C4'-P-C4' energy: -53.476 flat angles P-C4'-P energy: -37.592 tors. eta vs tors. theta energy: -52.741 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: 7, replica: 5 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -612.296960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.296960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.296960 (E_RNA) where: Base-Base interactions energy: -385.259 where: short stacking energy: -189.818 Base-Backbone interact. energy: -0.788 local terms energy: -226.249601 where: bonds (distance) C4'-P energy: -41.696 bonds (distance) P-C4' energy: -52.812 flat angles C4'-P-C4' energy: -50.792 flat angles P-C4'-P energy: -31.938 tors. eta vs tors. theta energy: -49.012 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: 8, replica: 10 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -460.008481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.008481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.008481 (E_RNA) where: Base-Base interactions energy: -243.163 where: short stacking energy: -118.084 Base-Backbone interact. energy: -0.968 local terms energy: -215.878133 where: bonds (distance) C4'-P energy: -48.326 bonds (distance) P-C4' energy: -58.103 flat angles C4'-P-C4' energy: -48.412 flat angles P-C4'-P energy: -39.578 tors. eta vs tors. theta energy: -21.459 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: 9, replica: 2 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -388.427452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.427452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.427452 (E_RNA) where: Base-Base interactions energy: -187.849 where: short stacking energy: -115.021 Base-Backbone interact. energy: -0.935 local terms energy: -199.643558 where: bonds (distance) C4'-P energy: -58.170 bonds (distance) P-C4' energy: -48.119 flat angles C4'-P-C4' energy: -50.171 flat angles P-C4'-P energy: -33.716 tors. eta vs tors. theta energy: -9.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -270.875579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.875579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.875579 (E_RNA) where: Base-Base interactions energy: -103.664 where: short stacking energy: -94.958 Base-Backbone interact. energy: -0.273 local terms energy: -166.937639 where: bonds (distance) C4'-P energy: -49.212 bonds (distance) P-C4' energy: -50.108 flat angles C4'-P-C4' energy: -49.266 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: 6.368 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: 1, replica: 9 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1039.382270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.382270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.382270 (E_RNA) where: Base-Base interactions energy: -711.709 where: short stacking energy: -287.684 Base-Backbone interact. energy: -3.137 local terms energy: -324.536270 where: bonds (distance) C4'-P energy: -59.289 bonds (distance) P-C4' energy: -65.909 flat angles C4'-P-C4' energy: -65.986 flat angles P-C4'-P energy: -47.403 tors. eta vs tors. theta energy: -85.949 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: 2, replica: 6 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -982.027077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.027077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.027077 (E_RNA) where: Base-Base interactions energy: -653.589 where: short stacking energy: -301.712 Base-Backbone interact. energy: -2.324 local terms energy: -326.114250 where: bonds (distance) C4'-P energy: -61.487 bonds (distance) P-C4' energy: -65.914 flat angles C4'-P-C4' energy: -63.028 flat angles P-C4'-P energy: -47.767 tors. eta vs tors. theta energy: -87.919 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: 1 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -894.488100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.488100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.488100 (E_RNA) where: Base-Base interactions energy: -602.464 where: short stacking energy: -258.949 Base-Backbone interact. energy: -3.180 local terms energy: -288.843987 where: bonds (distance) C4'-P energy: -66.876 bonds (distance) P-C4' energy: -54.999 flat angles C4'-P-C4' energy: -56.325 flat angles P-C4'-P energy: -35.594 tors. eta vs tors. theta energy: -75.050 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: 4, replica: 8 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -852.402068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.402068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.402068 (E_RNA) where: Base-Base interactions energy: -587.830 where: short stacking energy: -256.178 Base-Backbone interact. energy: -1.195 local terms energy: -263.376709 where: bonds (distance) C4'-P energy: -66.289 bonds (distance) P-C4' energy: -45.041 flat angles C4'-P-C4' energy: -56.252 flat angles P-C4'-P energy: -32.565 tors. eta vs tors. theta energy: -63.231 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: 5, replica: 4 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -690.673715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.673715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.673715 (E_RNA) where: Base-Base interactions energy: -460.802 where: short stacking energy: -193.702 Base-Backbone interact. energy: -0.916 local terms energy: -228.956172 where: bonds (distance) C4'-P energy: -49.812 bonds (distance) P-C4' energy: -63.746 flat angles C4'-P-C4' energy: -50.360 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -40.949 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: 6, replica: 3 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -734.886988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.886988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.886988 (E_RNA) where: Base-Base interactions energy: -472.680 where: short stacking energy: -217.409 Base-Backbone interact. energy: -0.664 local terms energy: -261.543003 where: bonds (distance) C4'-P energy: -43.498 bonds (distance) P-C4' energy: -58.443 flat angles C4'-P-C4' energy: -58.778 flat angles P-C4'-P energy: -42.279 tors. eta vs tors. theta energy: -58.545 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: 7, replica: 5 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -654.019604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.019604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.019604 (E_RNA) where: Base-Base interactions energy: -411.966 where: short stacking energy: -181.676 Base-Backbone interact. energy: 0.849 local terms energy: -242.902591 where: bonds (distance) C4'-P energy: -51.444 bonds (distance) P-C4' energy: -52.650 flat angles C4'-P-C4' energy: -55.795 flat angles P-C4'-P energy: -36.955 tors. eta vs tors. theta energy: -46.059 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: 8, replica: 10 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -471.239551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.239551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.239551 (E_RNA) where: Base-Base interactions energy: -264.955 where: short stacking energy: -146.264 Base-Backbone interact. energy: -1.826 local terms energy: -204.458754 where: bonds (distance) C4'-P energy: -59.129 bonds (distance) P-C4' energy: -48.225 flat angles C4'-P-C4' energy: -53.267 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -21.241 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: 9, replica: 2 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -342.420250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.420250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.420250 (E_RNA) where: Base-Base interactions energy: -163.340 where: short stacking energy: -88.451 Base-Backbone interact. energy: 0.069 local terms energy: -179.149216 where: bonds (distance) C4'-P energy: -57.381 bonds (distance) P-C4' energy: -42.003 flat angles C4'-P-C4' energy: -58.997 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: 4.608 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: 10, replica: 7 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -265.977088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.977088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.977088 (E_RNA) where: Base-Base interactions energy: -98.285 where: short stacking energy: -94.693 Base-Backbone interact. energy: 0.647 local terms energy: -168.339286 where: bonds (distance) C4'-P energy: -51.250 bonds (distance) P-C4' energy: -44.335 flat angles C4'-P-C4' energy: -44.572 flat angles P-C4'-P energy: -32.720 tors. eta vs tors. theta energy: 4.537 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: 1, replica: 9 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1012.177302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.177302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.177302 (E_RNA) where: Base-Base interactions energy: -703.361 where: short stacking energy: -302.196 Base-Backbone interact. energy: -0.964 local terms energy: -307.852259 where: bonds (distance) C4'-P energy: -51.630 bonds (distance) P-C4' energy: -63.846 flat angles C4'-P-C4' energy: -65.253 flat angles P-C4'-P energy: -49.149 tors. eta vs tors. theta energy: -77.974 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: 2, replica: 6 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -981.257249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.257249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.257249 (E_RNA) where: Base-Base interactions energy: -655.606 where: short stacking energy: -303.381 Base-Backbone interact. energy: -1.088 local terms energy: -324.562604 where: bonds (distance) C4'-P energy: -63.068 bonds (distance) P-C4' energy: -58.386 flat angles C4'-P-C4' energy: -71.353 flat angles P-C4'-P energy: -35.495 tors. eta vs tors. theta energy: -96.261 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: 3, replica: 8 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -907.304520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.304520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.304520 (E_RNA) where: Base-Base interactions energy: -620.923 where: short stacking energy: -260.667 Base-Backbone interact. energy: -1.519 local terms energy: -284.862368 where: bonds (distance) C4'-P energy: -48.670 bonds (distance) P-C4' energy: -52.969 flat angles C4'-P-C4' energy: -66.891 flat angles P-C4'-P energy: -49.534 tors. eta vs tors. theta energy: -66.799 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: 4, replica: 1 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -878.631096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.631096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.631096 (E_RNA) where: Base-Base interactions energy: -600.519 where: short stacking energy: -272.380 Base-Backbone interact. energy: -0.090 local terms energy: -278.021936 where: bonds (distance) C4'-P energy: -46.598 bonds (distance) P-C4' energy: -59.480 flat angles C4'-P-C4' energy: -61.832 flat angles P-C4'-P energy: -44.400 tors. eta vs tors. theta energy: -65.713 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: 3 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -757.884369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.884369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.884369 (E_RNA) where: Base-Base interactions energy: -491.363 where: short stacking energy: -233.557 Base-Backbone interact. energy: -0.468 local terms energy: -266.052919 where: bonds (distance) C4'-P energy: -52.011 bonds (distance) P-C4' energy: -57.114 flat angles C4'-P-C4' energy: -64.815 flat angles P-C4'-P energy: -34.347 tors. eta vs tors. theta energy: -57.766 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: 6, replica: 4 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -638.683324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.683324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.683324 (E_RNA) where: Base-Base interactions energy: -400.596 where: short stacking energy: -197.744 Base-Backbone interact. energy: -0.687 local terms energy: -237.400603 where: bonds (distance) C4'-P energy: -49.062 bonds (distance) P-C4' energy: -47.917 flat angles C4'-P-C4' energy: -61.057 flat angles P-C4'-P energy: -34.670 tors. eta vs tors. theta energy: -44.695 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: 5 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -636.443086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.443086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.443086 (E_RNA) where: Base-Base interactions energy: -421.752 where: short stacking energy: -179.673 Base-Backbone interact. energy: -0.670 local terms energy: -214.021014 where: bonds (distance) C4'-P energy: -42.116 bonds (distance) P-C4' energy: -50.123 flat angles C4'-P-C4' energy: -44.465 flat angles P-C4'-P energy: -41.016 tors. eta vs tors. theta energy: -36.302 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: 10 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -459.917580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.917580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.917580 (E_RNA) where: Base-Base interactions energy: -262.321 where: short stacking energy: -133.082 Base-Backbone interact. energy: -2.302 local terms energy: -195.293937 where: bonds (distance) C4'-P energy: -57.959 bonds (distance) P-C4' energy: -35.770 flat angles C4'-P-C4' energy: -54.882 flat angles P-C4'-P energy: -30.028 tors. eta vs tors. theta energy: -16.654 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: 9, replica: 2 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -376.297884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.297884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.297884 (E_RNA) where: Base-Base interactions energy: -204.643 where: short stacking energy: -113.183 Base-Backbone interact. energy: 1.312 local terms energy: -172.967209 where: bonds (distance) C4'-P energy: -48.215 bonds (distance) P-C4' energy: -52.875 flat angles C4'-P-C4' energy: -41.005 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -4.951 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: 7 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -245.148580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.148580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.148580 (E_RNA) where: Base-Base interactions energy: -96.759 where: short stacking energy: -91.950 Base-Backbone interact. energy: -0.365 local terms energy: -148.025513 where: bonds (distance) C4'-P energy: -51.561 bonds (distance) P-C4' energy: -46.731 flat angles C4'-P-C4' energy: -41.151 flat angles P-C4'-P energy: -18.816 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: 9 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1005.081458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.081458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.081458 (E_RNA) where: Base-Base interactions energy: -690.921 where: short stacking energy: -285.405 Base-Backbone interact. energy: 2.517 local terms energy: -316.677372 where: bonds (distance) C4'-P energy: -63.091 bonds (distance) P-C4' energy: -63.953 flat angles C4'-P-C4' energy: -69.724 flat angles P-C4'-P energy: -47.653 tors. eta vs tors. theta energy: -72.256 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: 2, replica: 6 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -982.930329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.930329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.930329 (E_RNA) where: Base-Base interactions energy: -652.436 where: short stacking energy: -300.720 Base-Backbone interact. energy: -0.226 local terms energy: -330.268650 where: bonds (distance) C4'-P energy: -50.286 bonds (distance) P-C4' energy: -59.195 flat angles C4'-P-C4' energy: -73.317 flat angles P-C4'-P energy: -51.987 tors. eta vs tors. theta energy: -95.483 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: 8 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -916.688963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.688963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.688963 (E_RNA) where: Base-Base interactions energy: -628.034 where: short stacking energy: -262.140 Base-Backbone interact. energy: -1.862 local terms energy: -286.792662 where: bonds (distance) C4'-P energy: -60.176 bonds (distance) P-C4' energy: -51.362 flat angles C4'-P-C4' energy: -63.947 flat angles P-C4'-P energy: -41.940 tors. eta vs tors. theta energy: -69.368 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: 4, replica: 1 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -857.183780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.183780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.183780 (E_RNA) where: Base-Base interactions energy: -573.635 where: short stacking energy: -259.826 Base-Backbone interact. energy: -0.745 local terms energy: -282.804605 where: bonds (distance) C4'-P energy: -53.015 bonds (distance) P-C4' energy: -62.740 flat angles C4'-P-C4' energy: -62.298 flat angles P-C4'-P energy: -37.085 tors. eta vs tors. theta energy: -67.668 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: 5, replica: 3 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -769.417856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.417856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.417856 (E_RNA) where: Base-Base interactions energy: -498.329 where: short stacking energy: -232.095 Base-Backbone interact. energy: -1.725 local terms energy: -269.364067 where: bonds (distance) C4'-P energy: -46.729 bonds (distance) P-C4' energy: -56.210 flat angles C4'-P-C4' energy: -70.653 flat angles P-C4'-P energy: -32.001 tors. eta vs tors. theta energy: -63.772 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: 5 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -713.598042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.598042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.598042 (E_RNA) where: Base-Base interactions energy: -472.842 where: short stacking energy: -226.734 Base-Backbone interact. energy: -0.939 local terms energy: -239.817476 where: bonds (distance) C4'-P energy: -53.869 bonds (distance) P-C4' energy: -46.875 flat angles C4'-P-C4' energy: -50.792 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -60.860 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: 7, replica: 4 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -556.614597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.614597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.614597 (E_RNA) where: Base-Base interactions energy: -316.244 where: short stacking energy: -158.736 Base-Backbone interact. energy: 0.428 local terms energy: -240.798685 where: bonds (distance) C4'-P energy: -59.544 bonds (distance) P-C4' energy: -56.678 flat angles C4'-P-C4' energy: -60.315 flat angles P-C4'-P energy: -35.133 tors. eta vs tors. theta energy: -29.128 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: 8, replica: 10 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -485.801023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.801023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.801023 (E_RNA) where: Base-Base interactions energy: -288.753 where: short stacking energy: -140.095 Base-Backbone interact. energy: -0.454 local terms energy: -196.593367 where: bonds (distance) C4'-P energy: -51.444 bonds (distance) P-C4' energy: -52.738 flat angles C4'-P-C4' energy: -52.120 flat angles P-C4'-P energy: -31.080 tors. eta vs tors. theta energy: -9.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -416.204423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.204423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.204423 (E_RNA) where: Base-Base interactions energy: -222.741 where: short stacking energy: -116.780 Base-Backbone interact. energy: -1.575 local terms energy: -191.888133 where: bonds (distance) C4'-P energy: -50.563 bonds (distance) P-C4' energy: -58.578 flat angles C4'-P-C4' energy: -38.361 flat angles P-C4'-P energy: -40.465 tors. eta vs tors. theta energy: -3.921 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: 10, replica: 7 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -262.341065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.341065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.341065 (E_RNA) where: Base-Base interactions energy: -102.201 where: short stacking energy: -90.075 Base-Backbone interact. energy: 1.096 local terms energy: -161.236029 where: bonds (distance) C4'-P energy: -44.053 bonds (distance) P-C4' energy: -42.154 flat angles C4'-P-C4' energy: -48.481 flat angles P-C4'-P energy: -29.004 tors. eta vs tors. theta energy: 2.456 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: 1, replica: 9 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -1012.931902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.931902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.931902 (E_RNA) where: Base-Base interactions energy: -689.384 where: short stacking energy: -292.770 Base-Backbone interact. energy: -3.458 local terms energy: -320.089593 where: bonds (distance) C4'-P energy: -57.202 bonds (distance) P-C4' energy: -63.907 flat angles C4'-P-C4' energy: -71.331 flat angles P-C4'-P energy: -47.456 tors. eta vs tors. theta energy: -80.194 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: 2, replica: 6 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -974.547401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.547401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.547401 (E_RNA) where: Base-Base interactions energy: -653.523 where: short stacking energy: -299.309 Base-Backbone interact. energy: -2.896 local terms energy: -318.129241 where: bonds (distance) C4'-P energy: -65.795 bonds (distance) P-C4' energy: -54.778 flat angles C4'-P-C4' energy: -61.543 flat angles P-C4'-P energy: -42.179 tors. eta vs tors. theta energy: -93.835 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: 386 Temperature: 1.000000 Total energy: -908.030885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.030885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.030885 (E_RNA) where: Base-Base interactions energy: -613.788 where: short stacking energy: -268.293 Base-Backbone interact. energy: -0.326 local terms energy: -293.916996 where: bonds (distance) C4'-P energy: -53.929 bonds (distance) P-C4' energy: -57.466 flat angles C4'-P-C4' energy: -67.432 flat angles P-C4'-P energy: -44.060 tors. eta vs tors. theta energy: -71.031 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: 4, replica: 1 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -878.757899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.757899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.757899 (E_RNA) where: Base-Base interactions energy: -592.273 where: short stacking energy: -276.622 Base-Backbone interact. energy: -1.856 local terms energy: -284.629315 where: bonds (distance) C4'-P energy: -54.621 bonds (distance) P-C4' energy: -51.711 flat angles C4'-P-C4' energy: -65.959 flat angles P-C4'-P energy: -40.070 tors. eta vs tors. theta energy: -72.268 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: 5, replica: 3 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -752.710939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.710939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.710939 (E_RNA) where: Base-Base interactions energy: -495.999 where: short stacking energy: -236.395 Base-Backbone interact. energy: -0.821 local terms energy: -255.890958 where: bonds (distance) C4'-P energy: -60.723 bonds (distance) P-C4' energy: -57.357 flat angles C4'-P-C4' energy: -52.749 flat angles P-C4'-P energy: -31.383 tors. eta vs tors. theta energy: -53.678 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: 6, replica: 5 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -694.819012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.819012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.819012 (E_RNA) where: Base-Base interactions energy: -466.576 where: short stacking energy: -215.383 Base-Backbone interact. energy: 2.139 local terms energy: -230.381537 where: bonds (distance) C4'-P energy: -43.202 bonds (distance) P-C4' energy: -53.027 flat angles C4'-P-C4' energy: -47.883 flat angles P-C4'-P energy: -38.755 tors. eta vs tors. theta energy: -47.514 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: 7, replica: 4 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -598.098251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.098251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.098251 (E_RNA) where: Base-Base interactions energy: -354.664 where: short stacking energy: -185.541 Base-Backbone interact. energy: 1.186 local terms energy: -244.620582 where: bonds (distance) C4'-P energy: -55.256 bonds (distance) P-C4' energy: -57.238 flat angles C4'-P-C4' energy: -59.856 flat angles P-C4'-P energy: -29.223 tors. eta vs tors. theta energy: -43.047 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: 10 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -473.823309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.823309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.823309 (E_RNA) where: Base-Base interactions energy: -269.243 where: short stacking energy: -128.249 Base-Backbone interact. energy: 1.798 local terms energy: -206.378270 where: bonds (distance) C4'-P energy: -51.014 bonds (distance) P-C4' energy: -63.416 flat angles C4'-P-C4' energy: -43.161 flat angles P-C4'-P energy: -33.829 tors. eta vs tors. theta energy: -14.958 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: 9, replica: 2 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -351.930961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.930961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.930961 (E_RNA) where: Base-Base interactions energy: -169.884 where: short stacking energy: -89.351 Base-Backbone interact. energy: 1.876 local terms energy: -183.923589 where: bonds (distance) C4'-P energy: -47.895 bonds (distance) P-C4' energy: -48.566 flat angles C4'-P-C4' energy: -50.677 flat angles P-C4'-P energy: -42.061 tors. eta vs tors. theta energy: 5.276 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: 10, replica: 7 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -257.093913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.093913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.093913 (E_RNA) where: Base-Base interactions energy: -80.459 where: short stacking energy: -51.897 Base-Backbone interact. energy: -0.776 local terms energy: -175.858746 where: bonds (distance) C4'-P energy: -61.467 bonds (distance) P-C4' energy: -56.132 flat angles C4'-P-C4' energy: -39.658 flat angles P-C4'-P energy: -31.743 tors. eta vs tors. theta energy: 13.141 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: 1, replica: 9 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1009.178158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.178158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.178158 (E_RNA) where: Base-Base interactions energy: -685.157 where: short stacking energy: -291.130 Base-Backbone interact. energy: -2.285 local terms energy: -321.736995 where: bonds (distance) C4'-P energy: -59.347 bonds (distance) P-C4' energy: -64.440 flat angles C4'-P-C4' energy: -70.634 flat angles P-C4'-P energy: -46.786 tors. eta vs tors. theta energy: -80.530 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: 2, replica: 6 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -977.565926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.565926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.565926 (E_RNA) where: Base-Base interactions energy: -647.661 where: short stacking energy: -295.076 Base-Backbone interact. energy: -1.542 local terms energy: -328.362382 where: bonds (distance) C4'-P energy: -56.641 bonds (distance) P-C4' energy: -62.112 flat angles C4'-P-C4' energy: -69.947 flat angles P-C4'-P energy: -45.670 tors. eta vs tors. theta energy: -93.992 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: 3, replica: 8 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -897.851386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.851386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.851386 (E_RNA) where: Base-Base interactions energy: -592.770 where: short stacking energy: -261.002 Base-Backbone interact. energy: -1.460 local terms energy: -303.621293 where: bonds (distance) C4'-P energy: -60.967 bonds (distance) P-C4' energy: -56.662 flat angles C4'-P-C4' energy: -62.988 flat angles P-C4'-P energy: -52.142 tors. eta vs tors. theta energy: -70.863 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: 4, replica: 1 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -859.980559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.980559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.980559 (E_RNA) where: Base-Base interactions energy: -568.634 where: short stacking energy: -265.934 Base-Backbone interact. energy: -1.801 local terms energy: -289.545757 where: bonds (distance) C4'-P energy: -61.287 bonds (distance) P-C4' energy: -56.615 flat angles C4'-P-C4' energy: -60.421 flat angles P-C4'-P energy: -37.536 tors. eta vs tors. theta energy: -73.686 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: 387 Temperature: 1.100000 Total energy: -756.494493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.494493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.494493 (E_RNA) where: Base-Base interactions energy: -475.923 where: short stacking energy: -226.222 Base-Backbone interact. energy: -0.474 local terms energy: -280.096902 where: bonds (distance) C4'-P energy: -53.750 bonds (distance) P-C4' energy: -56.794 flat angles C4'-P-C4' energy: -61.403 flat angles P-C4'-P energy: -47.671 tors. eta vs tors. theta energy: -60.479 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: 6, replica: 5 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -711.113824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.113824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.113824 (E_RNA) where: Base-Base interactions energy: -470.416 where: short stacking energy: -220.233 Base-Backbone interact. energy: -0.695 local terms energy: -240.003246 where: bonds (distance) C4'-P energy: -52.972 bonds (distance) P-C4' energy: -53.313 flat angles C4'-P-C4' energy: -50.852 flat angles P-C4'-P energy: -34.710 tors. eta vs tors. theta energy: -48.157 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: 4 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -579.558039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.558039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.558039 (E_RNA) where: Base-Base interactions energy: -356.480 where: short stacking energy: -180.334 Base-Backbone interact. energy: 3.622 local terms energy: -226.699422 where: bonds (distance) C4'-P energy: -46.992 bonds (distance) P-C4' energy: -56.963 flat angles C4'-P-C4' energy: -45.234 flat angles P-C4'-P energy: -42.173 tors. eta vs tors. theta energy: -35.338 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: 10 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -487.563820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.563820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.563820 (E_RNA) where: Base-Base interactions energy: -271.679 where: short stacking energy: -140.713 Base-Backbone interact. energy: -0.585 local terms energy: -215.299424 where: bonds (distance) C4'-P energy: -48.445 bonds (distance) P-C4' energy: -59.179 flat angles C4'-P-C4' energy: -48.722 flat angles P-C4'-P energy: -39.009 tors. eta vs tors. theta energy: -19.945 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: 2 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -354.874545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.874545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.874545 (E_RNA) where: Base-Base interactions energy: -158.442 where: short stacking energy: -91.323 Base-Backbone interact. energy: -1.713 local terms energy: -194.719876 where: bonds (distance) C4'-P energy: -59.443 bonds (distance) P-C4' energy: -55.821 flat angles C4'-P-C4' energy: -51.618 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -0.624 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: 10, replica: 7 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -252.061403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.061403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.061403 (E_RNA) where: Base-Base interactions energy: -85.996 where: short stacking energy: -73.437 Base-Backbone interact. energy: -1.493 local terms energy: -164.572790 where: bonds (distance) C4'-P energy: -50.803 bonds (distance) P-C4' energy: -51.523 flat angles C4'-P-C4' energy: -46.945 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: 3.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -1026.188464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.188464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.188464 (E_RNA) where: Base-Base interactions energy: -706.342 where: short stacking energy: -296.984 Base-Backbone interact. energy: -0.999 local terms energy: -318.847481 where: bonds (distance) C4'-P energy: -63.597 bonds (distance) P-C4' energy: -61.470 flat angles C4'-P-C4' energy: -69.168 flat angles P-C4'-P energy: -40.315 tors. eta vs tors. theta energy: -84.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -974.159352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.159352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.159352 (E_RNA) where: Base-Base interactions energy: -643.989 where: short stacking energy: -298.575 Base-Backbone interact. energy: -1.154 local terms energy: -329.016423 where: bonds (distance) C4'-P energy: -53.582 bonds (distance) P-C4' energy: -66.784 flat angles C4'-P-C4' energy: -71.454 flat angles P-C4'-P energy: -43.180 tors. eta vs tors. theta energy: -94.016 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: 3, replica: 8 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -937.296470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.296470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.296470 (E_RNA) where: Base-Base interactions energy: -622.317 where: short stacking energy: -276.167 Base-Backbone interact. energy: 0.706 local terms energy: -315.685920 where: bonds (distance) C4'-P energy: -60.263 bonds (distance) P-C4' energy: -54.941 flat angles C4'-P-C4' energy: -70.748 flat angles P-C4'-P energy: -48.489 tors. eta vs tors. theta energy: -81.245 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: 4, replica: 1 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -842.214882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.214882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.214882 (E_RNA) where: Base-Base interactions energy: -542.879 where: short stacking energy: -241.884 Base-Backbone interact. energy: -2.090 local terms energy: -297.245909 where: bonds (distance) C4'-P energy: -56.969 bonds (distance) P-C4' energy: -59.413 flat angles C4'-P-C4' energy: -60.033 flat angles P-C4'-P energy: -47.102 tors. eta vs tors. theta energy: -73.729 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: 5, replica: 3 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -755.249962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.249962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.249962 (E_RNA) where: Base-Base interactions energy: -503.141 where: short stacking energy: -249.986 Base-Backbone interact. energy: 2.730 local terms energy: -254.838832 where: bonds (distance) C4'-P energy: -45.814 bonds (distance) P-C4' energy: -45.489 flat angles C4'-P-C4' energy: -64.673 flat angles P-C4'-P energy: -30.929 tors. eta vs tors. theta energy: -67.934 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: 6, replica: 5 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -771.392906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.392906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.392906 (E_RNA) where: Base-Base interactions energy: -506.625 where: short stacking energy: -231.938 Base-Backbone interact. energy: -0.837 local terms energy: -263.931488 where: bonds (distance) C4'-P energy: -45.048 bonds (distance) P-C4' energy: -56.490 flat angles C4'-P-C4' energy: -60.516 flat angles P-C4'-P energy: -39.069 tors. eta vs tors. theta energy: -62.808 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: 7, replica: 4 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -578.007163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.007163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.007163 (E_RNA) where: Base-Base interactions energy: -330.886 where: short stacking energy: -169.405 Base-Backbone interact. energy: -1.263 local terms energy: -245.858155 where: bonds (distance) C4'-P energy: -50.911 bonds (distance) P-C4' energy: -55.555 flat angles C4'-P-C4' energy: -52.694 flat angles P-C4'-P energy: -46.572 tors. eta vs tors. theta energy: -40.126 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: 8, replica: 10 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -461.051621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.051621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.051621 (E_RNA) where: Base-Base interactions energy: -276.120 where: short stacking energy: -154.883 Base-Backbone interact. energy: 1.186 local terms energy: -186.118069 where: bonds (distance) C4'-P energy: -51.043 bonds (distance) P-C4' energy: -51.860 flat angles C4'-P-C4' energy: -36.436 flat angles P-C4'-P energy: -31.973 tors. eta vs tors. theta energy: -14.806 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: 2 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -371.668215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.668215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.668215 (E_RNA) where: Base-Base interactions energy: -171.808 where: short stacking energy: -111.747 Base-Backbone interact. energy: -0.311 local terms energy: -199.548765 where: bonds (distance) C4'-P energy: -56.459 bonds (distance) P-C4' energy: -59.141 flat angles C4'-P-C4' energy: -56.108 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -12.669 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: 10, replica: 7 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -280.289591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.289591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.289591 (E_RNA) where: Base-Base interactions energy: -107.553 where: short stacking energy: -85.628 Base-Backbone interact. energy: -0.531 local terms energy: -172.205434 where: bonds (distance) C4'-P energy: -58.841 bonds (distance) P-C4' energy: -43.513 flat angles C4'-P-C4' energy: -43.823 flat angles P-C4'-P energy: -27.396 tors. eta vs tors. theta energy: 1.368 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: 1, replica: 9 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -1009.487753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.487753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.487753 (E_RNA) where: Base-Base interactions energy: -699.520 where: short stacking energy: -279.281 Base-Backbone interact. energy: -1.707 local terms energy: -308.260736 where: bonds (distance) C4'-P energy: -64.838 bonds (distance) P-C4' energy: -51.469 flat angles C4'-P-C4' energy: -72.862 flat angles P-C4'-P energy: -42.504 tors. eta vs tors. theta energy: -76.587 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: 2, replica: 8 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -958.727691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.727691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.727691 (E_RNA) where: Base-Base interactions energy: -645.182 where: short stacking energy: -284.622 Base-Backbone interact. energy: -3.970 local terms energy: -309.575453 where: bonds (distance) C4'-P energy: -64.183 bonds (distance) P-C4' energy: -61.121 flat angles C4'-P-C4' energy: -64.142 flat angles P-C4'-P energy: -36.025 tors. eta vs tors. theta energy: -84.105 Dist. restrs. and SS energy: 0.000 (S_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: 389 Temperature: 1.000000 Total energy: -955.708320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.708320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.708320 (E_RNA) where: Base-Base interactions energy: -622.084 where: short stacking energy: -283.913 Base-Backbone interact. energy: -0.652 local terms energy: -332.972759 where: bonds (distance) C4'-P energy: -64.990 bonds (distance) P-C4' energy: -69.805 flat angles C4'-P-C4' energy: -64.598 flat angles P-C4'-P energy: -39.780 tors. eta vs tors. theta energy: -93.800 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: 4, replica: 1 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -885.398211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.398211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.398211 (E_RNA) where: Base-Base interactions energy: -597.597 where: short stacking energy: -283.140 Base-Backbone interact. energy: -1.099 local terms energy: -286.702652 where: bonds (distance) C4'-P energy: -59.895 bonds (distance) P-C4' energy: -50.741 flat angles C4'-P-C4' energy: -58.325 flat angles P-C4'-P energy: -42.262 tors. eta vs tors. theta energy: -75.480 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: 3 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -759.552091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.552091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.552091 (E_RNA) where: Base-Base interactions energy: -500.305 where: short stacking energy: -237.372 Base-Backbone interact. energy: 0.230 local terms energy: -259.476888 where: bonds (distance) C4'-P energy: -47.821 bonds (distance) P-C4' energy: -55.878 flat angles C4'-P-C4' energy: -55.867 flat angles P-C4'-P energy: -40.418 tors. eta vs tors. theta energy: -59.494 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: 6, replica: 5 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -730.664195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.664195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.664195 (E_RNA) where: Base-Base interactions energy: -454.372 where: short stacking energy: -188.908 Base-Backbone interact. energy: -1.913 local terms energy: -274.379868 where: bonds (distance) C4'-P energy: -60.467 bonds (distance) P-C4' energy: -63.603 flat angles C4'-P-C4' energy: -60.138 flat angles P-C4'-P energy: -37.507 tors. eta vs tors. theta energy: -52.665 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: 7, replica: 4 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -626.575171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.575171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.575171 (E_RNA) where: Base-Base interactions energy: -386.243 where: short stacking energy: -206.846 Base-Backbone interact. energy: -0.971 local terms energy: -239.361157 where: bonds (distance) C4'-P energy: -50.889 bonds (distance) P-C4' energy: -50.438 flat angles C4'-P-C4' energy: -56.742 flat angles P-C4'-P energy: -28.157 tors. eta vs tors. theta energy: -53.134 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: 8, replica: 10 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -486.372059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.372059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.372059 (E_RNA) where: Base-Base interactions energy: -288.151 where: short stacking energy: -135.223 Base-Backbone interact. energy: -1.293 local terms energy: -196.928165 where: bonds (distance) C4'-P energy: -50.665 bonds (distance) P-C4' energy: -46.835 flat angles C4'-P-C4' energy: -52.405 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -24.092 Dist. restrs. and SS energy: 0.000 (S_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: 389 Temperature: 1.300000 Total energy: -359.215196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.215196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.215196 (E_RNA) where: Base-Base interactions energy: -187.121 where: short stacking energy: -106.082 Base-Backbone interact. energy: -0.841 local terms energy: -171.253265 where: bonds (distance) C4'-P energy: -54.353 bonds (distance) P-C4' energy: -45.515 flat angles C4'-P-C4' energy: -38.232 flat angles P-C4'-P energy: -29.366 tors. eta vs tors. theta energy: -3.788 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: 7 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -267.579980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.579980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.579980 (E_RNA) where: Base-Base interactions energy: -95.211 where: short stacking energy: -87.814 Base-Backbone interact. energy: -0.740 local terms energy: -171.628808 where: bonds (distance) C4'-P energy: -43.478 bonds (distance) P-C4' energy: -52.819 flat angles C4'-P-C4' energy: -37.037 flat angles P-C4'-P energy: -37.091 tors. eta vs tors. theta energy: -1.204 Dist. restrs. and SS energy: 0.000 (S_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: 390 Temperature: 0.900000 Total energy: -1010.399029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.399029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.399029 (E_RNA) where: Base-Base interactions energy: -691.744 where: short stacking energy: -281.453 Base-Backbone interact. energy: -0.590 local terms energy: -318.064499 where: bonds (distance) C4'-P energy: -59.666 bonds (distance) P-C4' energy: -62.311 flat angles C4'-P-C4' energy: -67.903 flat angles P-C4'-P energy: -44.963 tors. eta vs tors. theta energy: -83.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -937.028849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.028849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.028849 (E_RNA) where: Base-Base interactions energy: -635.495 where: short stacking energy: -271.125 Base-Backbone interact. energy: -0.973 local terms energy: -300.560459 where: bonds (distance) C4'-P energy: -50.340 bonds (distance) P-C4' energy: -58.944 flat angles C4'-P-C4' energy: -70.288 flat angles P-C4'-P energy: -42.194 tors. eta vs tors. theta energy: -78.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -961.281094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.281094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.281094 (E_RNA) where: Base-Base interactions energy: -639.434 where: short stacking energy: -298.163 Base-Backbone interact. energy: -2.593 local terms energy: -319.253438 where: bonds (distance) C4'-P energy: -52.749 bonds (distance) P-C4' energy: -63.225 flat angles C4'-P-C4' energy: -63.440 flat angles P-C4'-P energy: -40.178 tors. eta vs tors. theta energy: -99.662 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: 4, replica: 1 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -875.163952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.163952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.163952 (E_RNA) where: Base-Base interactions energy: -580.119 where: short stacking energy: -282.912 Base-Backbone interact. energy: -1.764 local terms energy: -293.281118 where: bonds (distance) C4'-P energy: -44.921 bonds (distance) P-C4' energy: -56.943 flat angles C4'-P-C4' energy: -67.450 flat angles P-C4'-P energy: -39.952 tors. eta vs tors. theta energy: -84.016 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: 5, replica: 5 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -793.022610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.022610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.022610 (E_RNA) where: Base-Base interactions energy: -508.323 where: short stacking energy: -230.751 Base-Backbone interact. energy: 1.043 local terms energy: -285.742882 where: bonds (distance) C4'-P energy: -51.926 bonds (distance) P-C4' energy: -57.639 flat angles C4'-P-C4' energy: -63.622 flat angles P-C4'-P energy: -46.637 tors. eta vs tors. theta energy: -65.919 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: 6, replica: 3 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -751.843733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.843733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.843733 (E_RNA) where: Base-Base interactions energy: -486.199 where: short stacking energy: -228.277 Base-Backbone interact. energy: -1.757 local terms energy: -263.887149 where: bonds (distance) C4'-P energy: -54.044 bonds (distance) P-C4' energy: -60.981 flat angles C4'-P-C4' energy: -58.956 flat angles P-C4'-P energy: -37.292 tors. eta vs tors. theta energy: -52.614 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: 7, replica: 4 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -652.049089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.049089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.049089 (E_RNA) where: Base-Base interactions energy: -404.882 where: short stacking energy: -196.328 Base-Backbone interact. energy: -0.156 local terms energy: -247.011000 where: bonds (distance) C4'-P energy: -49.141 bonds (distance) P-C4' energy: -55.927 flat angles C4'-P-C4' energy: -55.047 flat angles P-C4'-P energy: -33.423 tors. eta vs tors. theta energy: -53.473 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: 10 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -484.806454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.806454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.806454 (E_RNA) where: Base-Base interactions energy: -269.379 where: short stacking energy: -137.503 Base-Backbone interact. energy: -0.457 local terms energy: -214.970445 where: bonds (distance) C4'-P energy: -52.112 bonds (distance) P-C4' energy: -56.080 flat angles C4'-P-C4' energy: -60.695 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -23.675 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: 9, replica: 7 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -271.142916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.142916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.142916 (E_RNA) where: Base-Base interactions energy: -103.918 where: short stacking energy: -97.269 Base-Backbone interact. energy: 1.865 local terms energy: -169.090381 where: bonds (distance) C4'-P energy: -46.724 bonds (distance) P-C4' energy: -50.943 flat angles C4'-P-C4' energy: -45.333 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -1.805 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: 2 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -315.573832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.573832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.573832 (E_RNA) where: Base-Base interactions energy: -155.084 where: short stacking energy: -95.230 Base-Backbone interact. energy: 3.884 local terms energy: -164.373294 where: bonds (distance) C4'-P energy: -45.894 bonds (distance) P-C4' energy: -53.050 flat angles C4'-P-C4' energy: -44.453 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: 3.040 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: 1, replica: 9 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -997.038875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.038875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.038875 (E_RNA) where: Base-Base interactions energy: -689.761 where: short stacking energy: -278.336 Base-Backbone interact. energy: -2.296 local terms energy: -304.982507 where: bonds (distance) C4'-P energy: -51.121 bonds (distance) P-C4' energy: -64.774 flat angles C4'-P-C4' energy: -67.450 flat angles P-C4'-P energy: -42.811 tors. eta vs tors. theta energy: -78.826 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: 2, replica: 8 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -979.306835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.306835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.306835 (E_RNA) where: Base-Base interactions energy: -637.760 where: short stacking energy: -300.553 Base-Backbone interact. energy: 0.072 local terms energy: -341.618926 where: bonds (distance) C4'-P energy: -64.580 bonds (distance) P-C4' energy: -58.679 flat angles C4'-P-C4' energy: -71.950 flat angles P-C4'-P energy: -50.568 tors. eta vs tors. theta energy: -95.841 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: 6 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -982.446013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.446013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.446013 (E_RNA) where: Base-Base interactions energy: -655.243 where: short stacking energy: -290.563 Base-Backbone interact. energy: -1.180 local terms energy: -326.023793 where: bonds (distance) C4'-P energy: -61.994 bonds (distance) P-C4' energy: -56.301 flat angles C4'-P-C4' energy: -76.734 flat angles P-C4'-P energy: -44.076 tors. eta vs tors. theta energy: -86.918 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: 4, replica: 1 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -863.986516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.986516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.986516 (E_RNA) where: Base-Base interactions energy: -559.344 where: short stacking energy: -250.032 Base-Backbone interact. energy: -1.522 local terms energy: -303.120101 where: bonds (distance) C4'-P energy: -57.247 bonds (distance) P-C4' energy: -66.643 flat angles C4'-P-C4' energy: -64.268 flat angles P-C4'-P energy: -40.176 tors. eta vs tors. theta energy: -74.786 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: 5, replica: 5 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -774.362316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.362316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.362316 (E_RNA) where: Base-Base interactions energy: -518.177 where: short stacking energy: -223.954 Base-Backbone interact. energy: 0.338 local terms energy: -256.523300 where: bonds (distance) C4'-P energy: -60.003 bonds (distance) P-C4' energy: -59.783 flat angles C4'-P-C4' energy: -54.291 flat angles P-C4'-P energy: -33.796 tors. eta vs tors. theta energy: -48.651 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: 6, replica: 3 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -680.979653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.979653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.979653 (E_RNA) where: Base-Base interactions energy: -417.380 where: short stacking energy: -204.707 Base-Backbone interact. energy: -0.436 local terms energy: -263.163814 where: bonds (distance) C4'-P energy: -55.639 bonds (distance) P-C4' energy: -65.119 flat angles C4'-P-C4' energy: -52.360 flat angles P-C4'-P energy: -36.583 tors. eta vs tors. theta energy: -53.462 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: 7, replica: 4 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -634.111281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.111281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.111281 (E_RNA) where: Base-Base interactions energy: -397.024 where: short stacking energy: -199.335 Base-Backbone interact. energy: 0.863 local terms energy: -237.949540 where: bonds (distance) C4'-P energy: -43.211 bonds (distance) P-C4' energy: -57.322 flat angles C4'-P-C4' energy: -52.155 flat angles P-C4'-P energy: -34.966 tors. eta vs tors. theta energy: -50.295 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: 8, replica: 10 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -486.973218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.973218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.973218 (E_RNA) where: Base-Base interactions energy: -285.157 where: short stacking energy: -149.501 Base-Backbone interact. energy: 1.100 local terms energy: -202.916800 where: bonds (distance) C4'-P energy: -47.609 bonds (distance) P-C4' energy: -49.038 flat angles C4'-P-C4' energy: -38.967 flat angles P-C4'-P energy: -36.774 tors. eta vs tors. theta energy: -30.528 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: 9, replica: 7 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -291.234180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.234180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.234180 (E_RNA) where: Base-Base interactions energy: -96.189 where: short stacking energy: -87.408 Base-Backbone interact. energy: -1.803 local terms energy: -193.242151 where: bonds (distance) C4'-P energy: -52.792 bonds (distance) P-C4' energy: -60.533 flat angles C4'-P-C4' energy: -44.163 flat angles P-C4'-P energy: -27.956 tors. eta vs tors. theta energy: -7.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -349.678250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.678250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.678250 (E_RNA) where: Base-Base interactions energy: -165.252 where: short stacking energy: -108.700 Base-Backbone interact. energy: 3.642 local terms energy: -188.068828 where: bonds (distance) C4'-P energy: -52.496 bonds (distance) P-C4' energy: -47.435 flat angles C4'-P-C4' energy: -53.414 flat angles P-C4'-P energy: -36.328 tors. eta vs tors. theta energy: 1.603 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: 1, replica: 8 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -1020.774884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.774884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.774884 (E_RNA) where: Base-Base interactions energy: -684.197 where: short stacking energy: -297.476 Base-Backbone interact. energy: -0.814 local terms energy: -335.764628 where: bonds (distance) C4'-P energy: -70.028 bonds (distance) P-C4' energy: -69.808 flat angles C4'-P-C4' energy: -59.365 flat angles P-C4'-P energy: -45.935 tors. eta vs tors. theta energy: -90.628 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: 2, replica: 9 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -1004.385508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.385508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.385508 (E_RNA) where: Base-Base interactions energy: -697.444 where: short stacking energy: -290.443 Base-Backbone interact. energy: 7.007 local terms energy: -313.948512 where: bonds (distance) C4'-P energy: -61.778 bonds (distance) P-C4' energy: -60.240 flat angles C4'-P-C4' energy: -73.356 flat angles P-C4'-P energy: -41.367 tors. eta vs tors. theta energy: -77.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -964.219836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.219836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.219836 (E_RNA) where: Base-Base interactions energy: -637.911 where: short stacking energy: -297.784 Base-Backbone interact. energy: -3.189 local terms energy: -323.119576 where: bonds (distance) C4'-P energy: -63.749 bonds (distance) P-C4' energy: -61.670 flat angles C4'-P-C4' energy: -61.055 flat angles P-C4'-P energy: -47.779 tors. eta vs tors. theta energy: -88.867 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: 4, replica: 1 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -862.840745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.840745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.840745 (E_RNA) where: Base-Base interactions energy: -566.147 where: short stacking energy: -266.805 Base-Backbone interact. energy: -1.422 local terms energy: -295.272056 where: bonds (distance) C4'-P energy: -51.136 bonds (distance) P-C4' energy: -62.558 flat angles C4'-P-C4' energy: -69.213 flat angles P-C4'-P energy: -37.662 tors. eta vs tors. theta energy: -74.703 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: 5 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -789.626457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.626457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.626457 (E_RNA) where: Base-Base interactions energy: -517.120 where: short stacking energy: -211.604 Base-Backbone interact. energy: -1.266 local terms energy: -271.240526 where: bonds (distance) C4'-P energy: -60.685 bonds (distance) P-C4' energy: -55.326 flat angles C4'-P-C4' energy: -59.491 flat angles P-C4'-P energy: -39.210 tors. eta vs tors. theta energy: -56.527 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: 6, replica: 3 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -714.773446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.773446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.773446 (E_RNA) where: Base-Base interactions energy: -461.572 where: short stacking energy: -220.923 Base-Backbone interact. energy: -1.443 local terms energy: -251.758258 where: bonds (distance) C4'-P energy: -46.763 bonds (distance) P-C4' energy: -62.245 flat angles C4'-P-C4' energy: -55.371 flat angles P-C4'-P energy: -37.441 tors. eta vs tors. theta energy: -49.937 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: 7, replica: 4 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -661.364964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.364964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.364964 (E_RNA) where: Base-Base interactions energy: -429.482 where: short stacking energy: -193.547 Base-Backbone interact. energy: 2.147 local terms energy: -234.029918 where: bonds (distance) C4'-P energy: -55.639 bonds (distance) P-C4' energy: -48.248 flat angles C4'-P-C4' energy: -50.695 flat angles P-C4'-P energy: -34.262 tors. eta vs tors. theta energy: -45.186 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: 8, replica: 10 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -548.889847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.889847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.889847 (E_RNA) where: Base-Base interactions energy: -329.678 where: short stacking energy: -155.543 Base-Backbone interact. energy: -2.451 local terms energy: -216.760507 where: bonds (distance) C4'-P energy: -56.944 bonds (distance) P-C4' energy: -54.711 flat angles C4'-P-C4' energy: -54.533 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -27.600 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: 2 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -410.322696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.322696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.322696 (E_RNA) where: Base-Base interactions energy: -208.566 where: short stacking energy: -129.509 Base-Backbone interact. energy: -1.512 local terms energy: -200.244725 where: bonds (distance) C4'-P energy: -45.180 bonds (distance) P-C4' energy: -47.221 flat angles C4'-P-C4' energy: -52.325 flat angles P-C4'-P energy: -38.963 tors. eta vs tors. theta energy: -16.556 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: 10, replica: 7 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -247.565651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.565651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.565651 (E_RNA) where: Base-Base interactions energy: -100.830 where: short stacking energy: -78.895 Base-Backbone interact. energy: -1.249 local terms energy: -145.486650 where: bonds (distance) C4'-P energy: -41.551 bonds (distance) P-C4' energy: -53.133 flat angles C4'-P-C4' energy: -44.827 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: 11.757 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: 1, replica: 8 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -1000.123479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.123479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.123479 (E_RNA) where: Base-Base interactions energy: -679.236 where: short stacking energy: -300.231 Base-Backbone interact. energy: -0.686 local terms energy: -320.201660 where: bonds (distance) C4'-P energy: -64.693 bonds (distance) P-C4' energy: -59.113 flat angles C4'-P-C4' energy: -64.675 flat angles P-C4'-P energy: -47.456 tors. eta vs tors. theta energy: -84.265 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: 6 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -1003.663745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.663745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.663745 (E_RNA) where: Base-Base interactions energy: -675.533 where: short stacking energy: -293.363 Base-Backbone interact. energy: -1.181 local terms energy: -326.949561 where: bonds (distance) C4'-P energy: -66.771 bonds (distance) P-C4' energy: -55.403 flat angles C4'-P-C4' energy: -62.698 flat angles P-C4'-P energy: -44.803 tors. eta vs tors. theta energy: -97.276 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: 3, replica: 9 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -971.057046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.057046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.057046 (E_RNA) where: Base-Base interactions energy: -654.313 where: short stacking energy: -273.358 Base-Backbone interact. energy: -1.182 local terms energy: -315.562284 where: bonds (distance) C4'-P energy: -57.093 bonds (distance) P-C4' energy: -65.857 flat angles C4'-P-C4' energy: -68.304 flat angles P-C4'-P energy: -53.025 tors. eta vs tors. theta energy: -71.284 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: 4, replica: 1 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -878.209971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.209971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.209971 (E_RNA) where: Base-Base interactions energy: -587.634 where: short stacking energy: -264.492 Base-Backbone interact. energy: -2.523 local terms energy: -288.052732 where: bonds (distance) C4'-P energy: -59.261 bonds (distance) P-C4' energy: -51.156 flat angles C4'-P-C4' energy: -65.953 flat angles P-C4'-P energy: -38.479 tors. eta vs tors. theta energy: -73.204 Dist. restrs. and SS energy: 0.000 (S_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: 393 Temperature: 1.100000 Total energy: -830.758074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.758074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.758074 (E_RNA) where: Base-Base interactions energy: -550.299 where: short stacking energy: -228.095 Base-Backbone interact. energy: -1.786 local terms energy: -278.673262 where: bonds (distance) C4'-P energy: -53.334 bonds (distance) P-C4' energy: -59.580 flat angles C4'-P-C4' energy: -62.889 flat angles P-C4'-P energy: -41.429 tors. eta vs tors. theta energy: -61.440 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: 6, replica: 4 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -681.679761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.679761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.679761 (E_RNA) where: Base-Base interactions energy: -408.156 where: short stacking energy: -193.227 Base-Backbone interact. energy: -1.908 local terms energy: -271.616271 where: bonds (distance) C4'-P energy: -54.529 bonds (distance) P-C4' energy: -52.827 flat angles C4'-P-C4' energy: -60.925 flat angles P-C4'-P energy: -45.627 tors. eta vs tors. theta energy: -57.708 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: 7, replica: 3 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -666.676085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.676085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.676085 (E_RNA) where: Base-Base interactions energy: -426.491 where: short stacking energy: -204.998 Base-Backbone interact. energy: -0.985 local terms energy: -239.199910 where: bonds (distance) C4'-P energy: -54.626 bonds (distance) P-C4' energy: -50.872 flat angles C4'-P-C4' energy: -48.650 flat angles P-C4'-P energy: -33.031 tors. eta vs tors. theta energy: -52.021 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: 8, replica: 10 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -496.619344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.619344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.619344 (E_RNA) where: Base-Base interactions energy: -286.836 where: short stacking energy: -140.975 Base-Backbone interact. energy: 0.681 local terms energy: -210.464312 where: bonds (distance) C4'-P energy: -50.710 bonds (distance) P-C4' energy: -54.936 flat angles C4'-P-C4' energy: -51.493 flat angles P-C4'-P energy: -32.917 tors. eta vs tors. theta energy: -20.408 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: 9, replica: 2 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -352.331447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.331447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.331447 (E_RNA) where: Base-Base interactions energy: -182.345 where: short stacking energy: -97.021 Base-Backbone interact. energy: 1.382 local terms energy: -171.367893 where: bonds (distance) C4'-P energy: -43.409 bonds (distance) P-C4' energy: -60.105 flat angles C4'-P-C4' energy: -42.758 flat angles P-C4'-P energy: -34.085 tors. eta vs tors. theta energy: 8.990 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: 10, replica: 7 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -294.797471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.797471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.797471 (E_RNA) where: Base-Base interactions energy: -125.306 where: short stacking energy: -86.196 Base-Backbone interact. energy: 7.596 local terms energy: -177.087274 where: bonds (distance) C4'-P energy: -47.822 bonds (distance) P-C4' energy: -62.731 flat angles C4'-P-C4' energy: -41.714 flat angles P-C4'-P energy: -31.187 tors. eta vs tors. theta energy: 6.367 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: 8 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -993.605799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.605799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.605799 (E_RNA) where: Base-Base interactions energy: -667.781 where: short stacking energy: -296.221 Base-Backbone interact. energy: -1.069 local terms energy: -324.755661 where: bonds (distance) C4'-P energy: -63.789 bonds (distance) P-C4' energy: -65.962 flat angles C4'-P-C4' energy: -66.342 flat angles P-C4'-P energy: -50.833 tors. eta vs tors. theta energy: -77.829 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: 394 Temperature: 0.950000 Total energy: -982.375512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.375512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.375512 (E_RNA) where: Base-Base interactions energy: -659.315 where: short stacking energy: -308.104 Base-Backbone interact. energy: 1.972 local terms energy: -325.032767 where: bonds (distance) C4'-P energy: -60.452 bonds (distance) P-C4' energy: -61.278 flat angles C4'-P-C4' energy: -69.290 flat angles P-C4'-P energy: -40.656 tors. eta vs tors. theta energy: -93.356 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: 9 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -976.438433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.438433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.438433 (E_RNA) where: Base-Base interactions energy: -663.682 where: short stacking energy: -281.376 Base-Backbone interact. energy: -2.644 local terms energy: -310.112726 where: bonds (distance) C4'-P energy: -61.765 bonds (distance) P-C4' energy: -59.920 flat angles C4'-P-C4' energy: -66.873 flat angles P-C4'-P energy: -41.171 tors. eta vs tors. theta energy: -80.384 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: 1 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -868.740947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.740947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.740947 (E_RNA) where: Base-Base interactions energy: -573.696 where: short stacking energy: -262.276 Base-Backbone interact. energy: -0.989 local terms energy: -294.055713 where: bonds (distance) C4'-P energy: -57.422 bonds (distance) P-C4' energy: -55.656 flat angles C4'-P-C4' energy: -61.492 flat angles P-C4'-P energy: -49.616 tors. eta vs tors. theta energy: -69.870 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: 5, replica: 5 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -818.088814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.088814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.088814 (E_RNA) where: Base-Base interactions energy: -545.381 where: short stacking energy: -250.944 Base-Backbone interact. energy: 0.358 local terms energy: -273.066143 where: bonds (distance) C4'-P energy: -52.870 bonds (distance) P-C4' energy: -59.133 flat angles C4'-P-C4' energy: -65.823 flat angles P-C4'-P energy: -29.978 tors. eta vs tors. theta energy: -65.261 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: 4 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -688.446246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.446246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.446246 (E_RNA) where: Base-Base interactions energy: -448.631 where: short stacking energy: -198.588 Base-Backbone interact. energy: 0.622 local terms energy: -240.437267 where: bonds (distance) C4'-P energy: -46.472 bonds (distance) P-C4' energy: -64.606 flat angles C4'-P-C4' energy: -57.300 flat angles P-C4'-P energy: -33.773 tors. eta vs tors. theta energy: -38.287 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: 3 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -660.515522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.515522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.515522 (E_RNA) where: Base-Base interactions energy: -417.562 where: short stacking energy: -210.472 Base-Backbone interact. energy: -0.792 local terms energy: -242.161257 where: bonds (distance) C4'-P energy: -51.536 bonds (distance) P-C4' energy: -50.474 flat angles C4'-P-C4' energy: -54.161 flat angles P-C4'-P energy: -46.574 tors. eta vs tors. theta energy: -39.417 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: 8, replica: 10 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -535.193015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.193015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.193015 (E_RNA) where: Base-Base interactions energy: -316.812 where: short stacking energy: -161.449 Base-Backbone interact. energy: -2.324 local terms energy: -216.056953 where: bonds (distance) C4'-P energy: -48.429 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -54.167 flat angles P-C4'-P energy: -36.606 tors. eta vs tors. theta energy: -29.879 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: 9, replica: 2 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -372.809013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.809013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.809013 (E_RNA) where: Base-Base interactions energy: -161.375 where: short stacking energy: -114.487 Base-Backbone interact. energy: -0.488 local terms energy: -210.945803 where: bonds (distance) C4'-P energy: -58.058 bonds (distance) P-C4' energy: -50.978 flat angles C4'-P-C4' energy: -50.503 flat angles P-C4'-P energy: -37.322 tors. eta vs tors. theta energy: -14.085 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: 7 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -335.011948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.011948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.011948 (E_RNA) where: Base-Base interactions energy: -153.168 where: short stacking energy: -99.193 Base-Backbone interact. energy: -0.478 local terms energy: -181.365789 where: bonds (distance) C4'-P energy: -39.756 bonds (distance) P-C4' energy: -54.178 flat angles C4'-P-C4' energy: -47.345 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -14.618 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: 1, replica: 8 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -979.895662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.895662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.895662 (E_RNA) where: Base-Base interactions energy: -673.379 where: short stacking energy: -291.140 Base-Backbone interact. energy: -4.150 local terms energy: -302.366790 where: bonds (distance) C4'-P energy: -54.513 bonds (distance) P-C4' energy: -55.881 flat angles C4'-P-C4' energy: -61.621 flat angles P-C4'-P energy: -44.842 tors. eta vs tors. theta energy: -85.509 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: 6 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -966.166118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.166118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.166118 (E_RNA) where: Base-Base interactions energy: -654.380 where: short stacking energy: -295.179 Base-Backbone interact. energy: -0.962 local terms energy: -310.824449 where: bonds (distance) C4'-P energy: -50.590 bonds (distance) P-C4' energy: -49.509 flat angles C4'-P-C4' energy: -69.701 flat angles P-C4'-P energy: -47.349 tors. eta vs tors. theta energy: -93.675 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: 3, replica: 9 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -959.314961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.314961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.314961 (E_RNA) where: Base-Base interactions energy: -655.396 where: short stacking energy: -277.434 Base-Backbone interact. energy: -2.906 local terms energy: -301.013229 where: bonds (distance) C4'-P energy: -55.596 bonds (distance) P-C4' energy: -57.475 flat angles C4'-P-C4' energy: -64.457 flat angles P-C4'-P energy: -45.948 tors. eta vs tors. theta energy: -77.537 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: 4, replica: 1 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -851.467735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.467735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.467735 (E_RNA) where: Base-Base interactions energy: -549.356 where: short stacking energy: -263.815 Base-Backbone interact. energy: -1.655 local terms energy: -300.456646 where: bonds (distance) C4'-P energy: -48.795 bonds (distance) P-C4' energy: -68.682 flat angles C4'-P-C4' energy: -60.094 flat angles P-C4'-P energy: -46.579 tors. eta vs tors. theta energy: -76.307 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: 5, replica: 5 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -794.430703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.430703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.430703 (E_RNA) where: Base-Base interactions energy: -536.184 where: short stacking energy: -226.025 Base-Backbone interact. energy: -0.011 local terms energy: -258.235726 where: bonds (distance) C4'-P energy: -56.993 bonds (distance) P-C4' energy: -59.632 flat angles C4'-P-C4' energy: -52.571 flat angles P-C4'-P energy: -35.325 tors. eta vs tors. theta energy: -53.716 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: 6, replica: 3 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -737.840385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.840385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.840385 (E_RNA) where: Base-Base interactions energy: -453.521 where: short stacking energy: -220.774 Base-Backbone interact. energy: -0.772 local terms energy: -283.547849 where: bonds (distance) C4'-P energy: -59.678 bonds (distance) P-C4' energy: -63.269 flat angles C4'-P-C4' energy: -61.580 flat angles P-C4'-P energy: -44.274 tors. eta vs tors. theta energy: -54.747 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: 7, replica: 4 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -649.829116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.829116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.829116 (E_RNA) where: Base-Base interactions energy: -408.856 where: short stacking energy: -197.310 Base-Backbone interact. energy: -1.838 local terms energy: -239.134998 where: bonds (distance) C4'-P energy: -47.149 bonds (distance) P-C4' energy: -53.785 flat angles C4'-P-C4' energy: -52.423 flat angles P-C4'-P energy: -41.950 tors. eta vs tors. theta energy: -43.827 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: 8, replica: 10 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -511.271184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.271184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.271184 (E_RNA) where: Base-Base interactions energy: -290.949 where: short stacking energy: -141.670 Base-Backbone interact. energy: 3.834 local terms energy: -224.156109 where: bonds (distance) C4'-P energy: -52.735 bonds (distance) P-C4' energy: -59.129 flat angles C4'-P-C4' energy: -50.220 flat angles P-C4'-P energy: -38.586 tors. eta vs tors. theta energy: -23.485 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: 2 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -358.878479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.878479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.878479 (E_RNA) where: Base-Base interactions energy: -167.577 where: short stacking energy: -102.146 Base-Backbone interact. energy: -1.548 local terms energy: -189.753667 where: bonds (distance) C4'-P energy: -41.016 bonds (distance) P-C4' energy: -62.080 flat angles C4'-P-C4' energy: -40.990 flat angles P-C4'-P energy: -35.776 tors. eta vs tors. theta energy: -9.892 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: 10, replica: 7 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -339.722351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.722351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.722351 (E_RNA) where: Base-Base interactions energy: -156.445 where: short stacking energy: -94.186 Base-Backbone interact. energy: -1.331 local terms energy: -181.946335 where: bonds (distance) C4'-P energy: -42.211 bonds (distance) P-C4' energy: -58.499 flat angles C4'-P-C4' energy: -55.291 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -1.230 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: 6 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -987.618174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.618174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.618174 (E_RNA) where: Base-Base interactions energy: -647.390 where: short stacking energy: -297.505 Base-Backbone interact. energy: -0.736 local terms energy: -339.492226 where: bonds (distance) C4'-P energy: -69.241 bonds (distance) P-C4' energy: -54.238 flat angles C4'-P-C4' energy: -75.134 flat angles P-C4'-P energy: -51.485 tors. eta vs tors. theta energy: -89.394 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: 8 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -955.776077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.776077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.776077 (E_RNA) where: Base-Base interactions energy: -647.893 where: short stacking energy: -282.062 Base-Backbone interact. energy: -1.634 local terms energy: -306.249088 where: bonds (distance) C4'-P energy: -59.412 bonds (distance) P-C4' energy: -56.905 flat angles C4'-P-C4' energy: -64.970 flat angles P-C4'-P energy: -45.487 tors. eta vs tors. theta energy: -79.474 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: 3, replica: 9 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -990.811585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.811585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.811585 (E_RNA) where: Base-Base interactions energy: -688.415 where: short stacking energy: -288.508 Base-Backbone interact. energy: -2.591 local terms energy: -299.805920 where: bonds (distance) C4'-P energy: -59.043 bonds (distance) P-C4' energy: -56.626 flat angles C4'-P-C4' energy: -58.631 flat angles P-C4'-P energy: -43.525 tors. eta vs tors. theta energy: -81.980 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: 1 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -872.630481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.630481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.630481 (E_RNA) where: Base-Base interactions energy: -581.287 where: short stacking energy: -251.322 Base-Backbone interact. energy: -0.540 local terms energy: -290.802867 where: bonds (distance) C4'-P energy: -60.019 bonds (distance) P-C4' energy: -50.497 flat angles C4'-P-C4' energy: -72.686 flat angles P-C4'-P energy: -35.000 tors. eta vs tors. theta energy: -72.601 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: 5 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -797.787697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.787697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.787697 (E_RNA) where: Base-Base interactions energy: -513.966 where: short stacking energy: -227.741 Base-Backbone interact. energy: -0.676 local terms energy: -283.145244 where: bonds (distance) C4'-P energy: -61.913 bonds (distance) P-C4' energy: -61.054 flat angles C4'-P-C4' energy: -62.376 flat angles P-C4'-P energy: -37.782 tors. eta vs tors. theta energy: -60.020 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: 6, replica: 3 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -736.567236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.567236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.567236 (E_RNA) where: Base-Base interactions energy: -469.176 where: short stacking energy: -218.482 Base-Backbone interact. energy: -0.821 local terms energy: -266.571135 where: bonds (distance) C4'-P energy: -55.879 bonds (distance) P-C4' energy: -52.950 flat angles C4'-P-C4' energy: -58.291 flat angles P-C4'-P energy: -46.810 tors. eta vs tors. theta energy: -52.641 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: 7, replica: 4 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -617.298977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.298977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.298977 (E_RNA) where: Base-Base interactions energy: -366.541 where: short stacking energy: -174.635 Base-Backbone interact. energy: 0.732 local terms energy: -251.490252 where: bonds (distance) C4'-P energy: -55.259 bonds (distance) P-C4' energy: -55.947 flat angles C4'-P-C4' energy: -54.846 flat angles P-C4'-P energy: -49.912 tors. eta vs tors. theta energy: -35.526 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: 8, replica: 10 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -522.892515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.892515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.892515 (E_RNA) where: Base-Base interactions energy: -334.945 where: short stacking energy: -136.554 Base-Backbone interact. energy: -1.911 local terms energy: -186.036970 where: bonds (distance) C4'-P energy: -49.693 bonds (distance) P-C4' energy: -40.932 flat angles C4'-P-C4' energy: -52.938 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -20.142 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: 9, replica: 2 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -382.618244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.618244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.618244 (E_RNA) where: Base-Base interactions energy: -205.472 where: short stacking energy: -124.142 Base-Backbone interact. energy: -0.414 local terms energy: -176.732616 where: bonds (distance) C4'-P energy: -43.533 bonds (distance) P-C4' energy: -45.900 flat angles C4'-P-C4' energy: -41.013 flat angles P-C4'-P energy: -32.519 tors. eta vs tors. theta energy: -13.768 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: 10, replica: 7 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -342.474391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.474391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.474391 (E_RNA) where: Base-Base interactions energy: -148.478 where: short stacking energy: -84.680 Base-Backbone interact. energy: 1.089 local terms energy: -195.085954 where: bonds (distance) C4'-P energy: -54.635 bonds (distance) P-C4' energy: -57.574 flat angles C4'-P-C4' energy: -44.315 flat angles P-C4'-P energy: -36.969 tors. eta vs tors. theta energy: -1.594 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: 1, replica: 6 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -990.652737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.652737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.652737 (E_RNA) where: Base-Base interactions energy: -661.344 where: short stacking energy: -297.371 Base-Backbone interact. energy: 0.218 local terms energy: -329.527095 where: bonds (distance) C4'-P energy: -65.162 bonds (distance) P-C4' energy: -60.364 flat angles C4'-P-C4' energy: -61.994 flat angles P-C4'-P energy: -48.939 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: 2, replica: 9 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -1002.573876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.573876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.573876 (E_RNA) where: Base-Base interactions energy: -692.832 where: short stacking energy: -292.128 Base-Backbone interact. energy: -2.204 local terms energy: -307.538012 where: bonds (distance) C4'-P energy: -51.897 bonds (distance) P-C4' energy: -62.128 flat angles C4'-P-C4' energy: -67.847 flat angles P-C4'-P energy: -43.157 tors. eta vs tors. theta energy: -82.509 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: 3, replica: 8 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -945.637643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.637643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.637643 (E_RNA) where: Base-Base interactions energy: -650.406 where: short stacking energy: -266.251 Base-Backbone interact. energy: 2.446 local terms energy: -297.677245 where: bonds (distance) C4'-P energy: -51.538 bonds (distance) P-C4' energy: -61.374 flat angles C4'-P-C4' energy: -61.195 flat angles P-C4'-P energy: -45.327 tors. eta vs tors. theta energy: -78.243 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: 4, replica: 1 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -903.242579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.242579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.242579 (E_RNA) where: Base-Base interactions energy: -608.983 where: short stacking energy: -273.327 Base-Backbone interact. energy: -1.980 local terms energy: -292.280083 where: bonds (distance) C4'-P energy: -56.755 bonds (distance) P-C4' energy: -60.669 flat angles C4'-P-C4' energy: -68.787 flat angles P-C4'-P energy: -35.056 tors. eta vs tors. theta energy: -71.012 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: 5, replica: 5 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -814.531102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.531102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.531102 (E_RNA) where: Base-Base interactions energy: -576.299 where: short stacking energy: -252.812 Base-Backbone interact. energy: -0.498 local terms energy: -237.734456 where: bonds (distance) C4'-P energy: -47.176 bonds (distance) P-C4' energy: -46.144 flat angles C4'-P-C4' energy: -59.165 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -59.251 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: 6, replica: 3 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -749.231879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.231879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.231879 (E_RNA) where: Base-Base interactions energy: -479.130 where: short stacking energy: -205.523 Base-Backbone interact. energy: 0.042 local terms energy: -270.143352 where: bonds (distance) C4'-P energy: -56.146 bonds (distance) P-C4' energy: -58.352 flat angles C4'-P-C4' energy: -60.148 flat angles P-C4'-P energy: -37.721 tors. eta vs tors. theta energy: -57.777 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: 4 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -608.114892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.114892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.114892 (E_RNA) where: Base-Base interactions energy: -372.641 where: short stacking energy: -179.985 Base-Backbone interact. energy: 1.738 local terms energy: -237.211441 where: bonds (distance) C4'-P energy: -61.271 bonds (distance) P-C4' energy: -61.978 flat angles C4'-P-C4' energy: -45.357 flat angles P-C4'-P energy: -31.409 tors. eta vs tors. theta energy: -37.195 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: 8, replica: 10 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -591.863118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.863118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.863118 (E_RNA) where: Base-Base interactions energy: -372.057 where: short stacking energy: -153.773 Base-Backbone interact. energy: 4.988 local terms energy: -224.794026 where: bonds (distance) C4'-P energy: -46.029 bonds (distance) P-C4' energy: -61.238 flat angles C4'-P-C4' energy: -58.047 flat angles P-C4'-P energy: -29.147 tors. eta vs tors. theta energy: -30.333 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: 2 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -372.344137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.344137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.344137 (E_RNA) where: Base-Base interactions energy: -185.731 where: short stacking energy: -103.246 Base-Backbone interact. energy: -0.994 local terms energy: -185.619099 where: bonds (distance) C4'-P energy: -37.278 bonds (distance) P-C4' energy: -50.023 flat angles C4'-P-C4' energy: -49.920 flat angles P-C4'-P energy: -32.623 tors. eta vs tors. theta energy: -15.775 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: 10, replica: 7 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -323.410691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.410691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.410691 (E_RNA) where: Base-Base interactions energy: -152.202 where: short stacking energy: -101.594 Base-Backbone interact. energy: 1.441 local terms energy: -172.649744 where: bonds (distance) C4'-P energy: -47.674 bonds (distance) P-C4' energy: -39.536 flat angles C4'-P-C4' energy: -52.401 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -8.680 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: 1, replica: 6 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1001.388427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.388427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.388427 (E_RNA) where: Base-Base interactions energy: -663.734 where: short stacking energy: -311.164 Base-Backbone interact. energy: -1.831 local terms energy: -335.822938 where: bonds (distance) C4'-P energy: -65.581 bonds (distance) P-C4' energy: -53.292 flat angles C4'-P-C4' energy: -72.526 flat angles P-C4'-P energy: -43.348 tors. eta vs tors. theta energy: -101.076 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: 9 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -978.205147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.205147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.205147 (E_RNA) where: Base-Base interactions energy: -680.702 where: short stacking energy: -273.535 Base-Backbone interact. energy: -2.514 local terms energy: -294.988627 where: bonds (distance) C4'-P energy: -59.861 bonds (distance) P-C4' energy: -49.630 flat angles C4'-P-C4' energy: -64.909 flat angles P-C4'-P energy: -43.613 tors. eta vs tors. theta energy: -76.975 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: 3, replica: 8 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -933.646817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.646817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.646817 (E_RNA) where: Base-Base interactions energy: -633.295 where: short stacking energy: -272.942 Base-Backbone interact. energy: -1.399 local terms energy: -298.953250 where: bonds (distance) C4'-P energy: -51.770 bonds (distance) P-C4' energy: -57.621 flat angles C4'-P-C4' energy: -66.749 flat angles P-C4'-P energy: -48.534 tors. eta vs tors. theta energy: -74.279 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: 4, replica: 1 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -849.334397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.334397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.334397 (E_RNA) where: Base-Base interactions energy: -574.480 where: short stacking energy: -260.857 Base-Backbone interact. energy: -1.495 local terms energy: -273.359464 where: bonds (distance) C4'-P energy: -43.635 bonds (distance) P-C4' energy: -59.265 flat angles C4'-P-C4' energy: -67.269 flat angles P-C4'-P energy: -36.787 tors. eta vs tors. theta energy: -66.402 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: 5, replica: 3 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -807.670049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.670049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.670049 (E_RNA) where: Base-Base interactions energy: -543.186 where: short stacking energy: -246.982 Base-Backbone interact. energy: 0.642 local terms energy: -265.126076 where: bonds (distance) C4'-P energy: -46.285 bonds (distance) P-C4' energy: -47.448 flat angles C4'-P-C4' energy: -58.662 flat angles P-C4'-P energy: -38.783 tors. eta vs tors. theta energy: -73.948 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: 6, replica: 5 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -751.470328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.470328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.470328 (E_RNA) where: Base-Base interactions energy: -507.215 where: short stacking energy: -218.300 Base-Backbone interact. energy: -1.392 local terms energy: -242.863070 where: bonds (distance) C4'-P energy: -52.007 bonds (distance) P-C4' energy: -53.156 flat angles C4'-P-C4' energy: -50.159 flat angles P-C4'-P energy: -32.864 tors. eta vs tors. theta energy: -54.677 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: 7, replica: 4 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -585.195053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.195053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.195053 (E_RNA) where: Base-Base interactions energy: -344.135 where: short stacking energy: -193.515 Base-Backbone interact. energy: -2.139 local terms energy: -238.921545 where: bonds (distance) C4'-P energy: -50.723 bonds (distance) P-C4' energy: -55.524 flat angles C4'-P-C4' energy: -60.424 flat angles P-C4'-P energy: -30.971 tors. eta vs tors. theta energy: -41.279 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: 8, replica: 10 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -568.124178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.124178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.124178 (E_RNA) where: Base-Base interactions energy: -354.432 where: short stacking energy: -146.622 Base-Backbone interact. energy: 0.475 local terms energy: -214.167268 where: bonds (distance) C4'-P energy: -49.010 bonds (distance) P-C4' energy: -62.535 flat angles C4'-P-C4' energy: -52.398 flat angles P-C4'-P energy: -34.384 tors. eta vs tors. theta energy: -15.841 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: 9, replica: 2 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -374.310855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.310855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.310855 (E_RNA) where: Base-Base interactions energy: -195.497 where: short stacking energy: -93.911 Base-Backbone interact. energy: 0.230 local terms energy: -179.043759 where: bonds (distance) C4'-P energy: -55.094 bonds (distance) P-C4' energy: -56.520 flat angles C4'-P-C4' energy: -47.388 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -3.330 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: 10, replica: 7 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -306.648695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.648695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.648695 (E_RNA) where: Base-Base interactions energy: -132.949 where: short stacking energy: -82.666 Base-Backbone interact. energy: 0.060 local terms energy: -173.759276 where: bonds (distance) C4'-P energy: -50.401 bonds (distance) P-C4' energy: -57.825 flat angles C4'-P-C4' energy: -40.986 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: 3.159 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: 1, replica: 6 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1006.786166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.786166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.786166 (E_RNA) where: Base-Base interactions energy: -674.054 where: short stacking energy: -323.319 Base-Backbone interact. energy: -1.520 local terms energy: -331.211931 where: bonds (distance) C4'-P energy: -59.954 bonds (distance) P-C4' energy: -63.276 flat angles C4'-P-C4' energy: -66.957 flat angles P-C4'-P energy: -42.466 tors. eta vs tors. theta energy: -98.559 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: 2, replica: 9 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -971.870382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.870382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.870382 (E_RNA) where: Base-Base interactions energy: -682.949 where: short stacking energy: -283.131 Base-Backbone interact. energy: -1.335 local terms energy: -287.586456 where: bonds (distance) C4'-P energy: -39.123 bonds (distance) P-C4' energy: -61.491 flat angles C4'-P-C4' energy: -63.019 flat angles P-C4'-P energy: -42.123 tors. eta vs tors. theta energy: -81.830 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: 3, replica: 8 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -924.794034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.794034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.794034 (E_RNA) where: Base-Base interactions energy: -621.885 where: short stacking energy: -271.578 Base-Backbone interact. energy: 0.040 local terms energy: -302.949155 where: bonds (distance) C4'-P energy: -54.230 bonds (distance) P-C4' energy: -56.405 flat angles C4'-P-C4' energy: -74.444 flat angles P-C4'-P energy: -44.828 tors. eta vs tors. theta energy: -73.043 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: 1 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -848.190178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.190178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.190178 (E_RNA) where: Base-Base interactions energy: -571.309 where: short stacking energy: -264.622 Base-Backbone interact. energy: -2.182 local terms energy: -274.698830 where: bonds (distance) C4'-P energy: -49.727 bonds (distance) P-C4' energy: -59.444 flat angles C4'-P-C4' energy: -55.636 flat angles P-C4'-P energy: -39.042 tors. eta vs tors. theta energy: -70.850 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: 5, replica: 3 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -785.150719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.150719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.150719 (E_RNA) where: Base-Base interactions energy: -515.957 where: short stacking energy: -255.961 Base-Backbone interact. energy: -1.278 local terms energy: -267.916308 where: bonds (distance) C4'-P energy: -37.356 bonds (distance) P-C4' energy: -61.424 flat angles C4'-P-C4' energy: -65.320 flat angles P-C4'-P energy: -41.892 tors. eta vs tors. theta energy: -61.924 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: 5 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -766.232671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.232671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.232671 (E_RNA) where: Base-Base interactions energy: -487.973 where: short stacking energy: -210.968 Base-Backbone interact. energy: -0.439 local terms energy: -277.820016 where: bonds (distance) C4'-P energy: -54.800 bonds (distance) P-C4' energy: -66.490 flat angles C4'-P-C4' energy: -55.398 flat angles P-C4'-P energy: -41.623 tors. eta vs tors. theta energy: -59.508 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: 7, replica: 4 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -586.475275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.475275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.475275 (E_RNA) where: Base-Base interactions energy: -346.081 where: short stacking energy: -179.415 Base-Backbone interact. energy: -1.611 local terms energy: -238.783226 where: bonds (distance) C4'-P energy: -48.779 bonds (distance) P-C4' energy: -58.629 flat angles C4'-P-C4' energy: -51.935 flat angles P-C4'-P energy: -36.146 tors. eta vs tors. theta energy: -43.294 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: 8, replica: 10 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -593.296543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.296543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.296543 (E_RNA) where: Base-Base interactions energy: -371.611 where: short stacking energy: -158.529 Base-Backbone interact. energy: 0.883 local terms energy: -222.568739 where: bonds (distance) C4'-P energy: -57.066 bonds (distance) P-C4' energy: -65.937 flat angles C4'-P-C4' energy: -53.172 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -26.610 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: 2 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -368.748348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.748348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.748348 (E_RNA) where: Base-Base interactions energy: -188.690 where: short stacking energy: -114.603 Base-Backbone interact. energy: -0.035 local terms energy: -180.023819 where: bonds (distance) C4'-P energy: -57.773 bonds (distance) P-C4' energy: -50.238 flat angles C4'-P-C4' energy: -37.520 flat angles P-C4'-P energy: -28.872 tors. eta vs tors. theta energy: -5.621 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: 7 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -332.287931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.287931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.287931 (E_RNA) where: Base-Base interactions energy: -165.153 where: short stacking energy: -112.188 Base-Backbone interact. energy: -2.069 local terms energy: -165.065800 where: bonds (distance) C4'-P energy: -38.424 bonds (distance) P-C4' energy: -50.925 flat angles C4'-P-C4' energy: -46.914 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -8.702 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: 1, replica: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -1013.172421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.172421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.172421 (E_RNA) where: Base-Base interactions energy: -691.210 where: short stacking energy: -314.502 Base-Backbone interact. energy: -0.008 local terms energy: -321.954301 where: bonds (distance) C4'-P energy: -59.247 bonds (distance) P-C4' energy: -62.501 flat angles C4'-P-C4' energy: -64.228 flat angles P-C4'-P energy: -38.919 tors. eta vs tors. theta energy: -97.060 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: 2, replica: 9 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -1014.277666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.277666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.277666 (E_RNA) where: Base-Base interactions energy: -716.382 where: short stacking energy: -286.984 Base-Backbone interact. energy: -1.006 local terms energy: -296.889658 where: bonds (distance) C4'-P energy: -53.613 bonds (distance) P-C4' energy: -58.687 flat angles C4'-P-C4' energy: -69.080 flat angles P-C4'-P energy: -42.400 tors. eta vs tors. theta energy: -73.109 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: 3, replica: 8 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -909.423597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.423597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.423597 (E_RNA) where: Base-Base interactions energy: -610.501 where: short stacking energy: -270.226 Base-Backbone interact. energy: -0.891 local terms energy: -298.032523 where: bonds (distance) C4'-P energy: -49.407 bonds (distance) P-C4' energy: -61.437 flat angles C4'-P-C4' energy: -69.168 flat angles P-C4'-P energy: -47.492 tors. eta vs tors. theta energy: -70.529 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: 4, replica: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -874.735841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.735841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.735841 (E_RNA) where: Base-Base interactions energy: -585.526 where: short stacking energy: -284.505 Base-Backbone interact. energy: -0.828 local terms energy: -288.381486 where: bonds (distance) C4'-P energy: -60.219 bonds (distance) P-C4' energy: -44.993 flat angles C4'-P-C4' energy: -63.140 flat angles P-C4'-P energy: -44.799 tors. eta vs tors. theta energy: -75.230 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: 5 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -826.024813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.024813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.024813 (E_RNA) where: Base-Base interactions energy: -558.626 where: short stacking energy: -260.776 Base-Backbone interact. energy: -0.418 local terms energy: -266.980577 where: bonds (distance) C4'-P energy: -51.212 bonds (distance) P-C4' energy: -52.502 flat angles C4'-P-C4' energy: -67.934 flat angles P-C4'-P energy: -31.025 tors. eta vs tors. theta energy: -64.307 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: 6, replica: 3 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -771.862158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.862158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.862158 (E_RNA) where: Base-Base interactions energy: -500.998 where: short stacking energy: -246.954 Base-Backbone interact. energy: 2.362 local terms energy: -273.225647 where: bonds (distance) C4'-P energy: -51.047 bonds (distance) P-C4' energy: -52.092 flat angles C4'-P-C4' energy: -57.959 flat angles P-C4'-P energy: -36.713 tors. eta vs tors. theta energy: -75.414 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: 7, replica: 10 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -575.619571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.619571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.619571 (E_RNA) where: Base-Base interactions energy: -357.265 where: short stacking energy: -143.863 Base-Backbone interact. energy: 1.260 local terms energy: -219.614813 where: bonds (distance) C4'-P energy: -56.728 bonds (distance) P-C4' energy: -61.868 flat angles C4'-P-C4' energy: -58.210 flat angles P-C4'-P energy: -34.528 tors. eta vs tors. theta energy: -8.282 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: 8, replica: 4 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -558.539223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.539223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.539223 (E_RNA) where: Base-Base interactions energy: -326.583 where: short stacking energy: -169.712 Base-Backbone interact. energy: 1.564 local terms energy: -233.519681 where: bonds (distance) C4'-P energy: -49.184 bonds (distance) P-C4' energy: -50.213 flat angles C4'-P-C4' energy: -51.452 flat angles P-C4'-P energy: -40.813 tors. eta vs tors. theta energy: -41.857 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: 9, replica: 7 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -364.062945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.062945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.062945 (E_RNA) where: Base-Base interactions energy: -157.056 where: short stacking energy: -103.306 Base-Backbone interact. energy: 0.246 local terms energy: -207.253043 where: bonds (distance) C4'-P energy: -49.543 bonds (distance) P-C4' energy: -66.232 flat angles C4'-P-C4' energy: -56.010 flat angles P-C4'-P energy: -33.126 tors. eta vs tors. theta energy: -2.343 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: 10, replica: 2 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -344.614568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.614568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.614568 (E_RNA) where: Base-Base interactions energy: -172.402 where: short stacking energy: -93.251 Base-Backbone interact. energy: 1.544 local terms energy: -173.756479 where: bonds (distance) C4'-P energy: -50.417 bonds (distance) P-C4' energy: -60.315 flat angles C4'-P-C4' energy: -35.381 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -11.209 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: 1, replica: 6 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -1004.121434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.121434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.121434 (E_RNA) where: Base-Base interactions energy: -667.127 where: short stacking energy: -311.255 Base-Backbone interact. energy: 0.458 local terms energy: -337.452486 where: bonds (distance) C4'-P energy: -61.110 bonds (distance) P-C4' energy: -60.609 flat angles C4'-P-C4' energy: -71.493 flat angles P-C4'-P energy: -48.554 tors. eta vs tors. theta energy: -95.686 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: 2, replica: 9 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -987.728566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.728566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.728566 (E_RNA) where: Base-Base interactions energy: -664.935 where: short stacking energy: -285.278 Base-Backbone interact. energy: -0.973 local terms energy: -321.819906 where: bonds (distance) C4'-P energy: -62.187 bonds (distance) P-C4' energy: -69.856 flat angles C4'-P-C4' energy: -67.934 flat angles P-C4'-P energy: -45.513 tors. eta vs tors. theta energy: -76.330 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: 3, replica: 8 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -892.969309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.969309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.969309 (E_RNA) where: Base-Base interactions energy: -599.392 where: short stacking energy: -270.492 Base-Backbone interact. energy: -0.536 local terms energy: -293.041858 where: bonds (distance) C4'-P energy: -54.684 bonds (distance) P-C4' energy: -55.540 flat angles C4'-P-C4' energy: -61.357 flat angles P-C4'-P energy: -47.644 tors. eta vs tors. theta energy: -73.817 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: 4, replica: 1 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -875.475899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.475899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.475899 (E_RNA) where: Base-Base interactions energy: -600.216 where: short stacking energy: -267.431 Base-Backbone interact. energy: 0.359 local terms energy: -275.619389 where: bonds (distance) C4'-P energy: -49.849 bonds (distance) P-C4' energy: -37.060 flat angles C4'-P-C4' energy: -72.154 flat angles P-C4'-P energy: -46.844 tors. eta vs tors. theta energy: -69.712 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: 5, replica: 5 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -800.816469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.816469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.816469 (E_RNA) where: Base-Base interactions energy: -535.516 where: short stacking energy: -218.994 Base-Backbone interact. energy: -0.513 local terms energy: -264.787195 where: bonds (distance) C4'-P energy: -47.843 bonds (distance) P-C4' energy: -57.882 flat angles C4'-P-C4' energy: -59.343 flat angles P-C4'-P energy: -41.248 tors. eta vs tors. theta energy: -58.471 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: 6, replica: 3 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -735.751733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.751733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.751733 (E_RNA) where: Base-Base interactions energy: -466.955 where: short stacking energy: -219.315 Base-Backbone interact. energy: -1.083 local terms energy: -267.714258 where: bonds (distance) C4'-P energy: -55.434 bonds (distance) P-C4' energy: -58.283 flat angles C4'-P-C4' energy: -57.617 flat angles P-C4'-P energy: -36.025 tors. eta vs tors. theta energy: -60.354 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: 7, replica: 10 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -628.665499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.665499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.665499 (E_RNA) where: Base-Base interactions energy: -401.259 where: short stacking energy: -168.304 Base-Backbone interact. energy: -1.515 local terms energy: -225.890978 where: bonds (distance) C4'-P energy: -55.875 bonds (distance) P-C4' energy: -53.615 flat angles C4'-P-C4' energy: -59.292 flat angles P-C4'-P energy: -29.445 tors. eta vs tors. theta energy: -27.664 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: 8, replica: 4 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -515.083726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.083726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.083726 (E_RNA) where: Base-Base interactions energy: -302.707 where: short stacking energy: -141.401 Base-Backbone interact. energy: 3.476 local terms energy: -215.853507 where: bonds (distance) C4'-P energy: -57.970 bonds (distance) P-C4' energy: -57.560 flat angles C4'-P-C4' energy: -53.260 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -27.599 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: 7 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -353.537232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.537232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.537232 (E_RNA) where: Base-Base interactions energy: -170.087 where: short stacking energy: -117.637 Base-Backbone interact. energy: -1.100 local terms energy: -182.350549 where: bonds (distance) C4'-P energy: -54.531 bonds (distance) P-C4' energy: -58.675 flat angles C4'-P-C4' energy: -44.703 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -2.617 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: 2 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -384.316118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.316118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.316118 (E_RNA) where: Base-Base interactions energy: -223.959 where: short stacking energy: -118.474 Base-Backbone interact. energy: -0.558 local terms energy: -159.798898 where: bonds (distance) C4'-P energy: -34.595 bonds (distance) P-C4' energy: -53.319 flat angles C4'-P-C4' energy: -48.844 flat angles P-C4'-P energy: -29.968 tors. eta vs tors. theta energy: 6.928 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: 6 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -990.546970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.546970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.546970 (E_RNA) where: Base-Base interactions energy: -647.275 where: short stacking energy: -316.544 Base-Backbone interact. energy: -0.046 local terms energy: -343.225477 where: bonds (distance) C4'-P energy: -65.451 bonds (distance) P-C4' energy: -62.901 flat angles C4'-P-C4' energy: -73.701 flat angles P-C4'-P energy: -41.297 tors. eta vs tors. theta energy: -99.874 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: 2, replica: 9 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -986.548287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.548287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.548287 (E_RNA) where: Base-Base interactions energy: -684.114 where: short stacking energy: -273.071 Base-Backbone interact. energy: 2.765 local terms energy: -305.198825 where: bonds (distance) C4'-P energy: -55.842 bonds (distance) P-C4' energy: -61.944 flat angles C4'-P-C4' energy: -66.786 flat angles P-C4'-P energy: -48.909 tors. eta vs tors. theta energy: -71.718 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: 3, replica: 8 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -900.497031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.497031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.497031 (E_RNA) where: Base-Base interactions energy: -602.046 where: short stacking energy: -279.622 Base-Backbone interact. energy: -1.306 local terms energy: -297.145179 where: bonds (distance) C4'-P energy: -56.801 bonds (distance) P-C4' energy: -60.982 flat angles C4'-P-C4' energy: -66.345 flat angles P-C4'-P energy: -39.193 tors. eta vs tors. theta energy: -73.824 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: 4, replica: 1 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -874.421363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.421363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.421363 (E_RNA) where: Base-Base interactions energy: -581.249 where: short stacking energy: -264.947 Base-Backbone interact. energy: 1.238 local terms energy: -294.410530 where: bonds (distance) C4'-P energy: -52.252 bonds (distance) P-C4' energy: -57.254 flat angles C4'-P-C4' energy: -58.317 flat angles P-C4'-P energy: -48.795 tors. eta vs tors. theta energy: -77.793 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: 5, replica: 5 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -830.538342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.538342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.538342 (E_RNA) where: Base-Base interactions energy: -564.938 where: short stacking energy: -260.029 Base-Backbone interact. energy: -2.085 local terms energy: -263.515148 where: bonds (distance) C4'-P energy: -42.557 bonds (distance) P-C4' energy: -51.904 flat angles C4'-P-C4' energy: -56.922 flat angles P-C4'-P energy: -33.261 tors. eta vs tors. theta energy: -78.872 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: 3 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -754.021600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.021600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.021600 (E_RNA) where: Base-Base interactions energy: -504.283 where: short stacking energy: -222.132 Base-Backbone interact. energy: 0.313 local terms energy: -250.051356 where: bonds (distance) C4'-P energy: -43.961 bonds (distance) P-C4' energy: -52.438 flat angles C4'-P-C4' energy: -62.008 flat angles P-C4'-P energy: -32.685 tors. eta vs tors. theta energy: -58.960 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: 7, replica: 10 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -620.045234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.045234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.045234 (E_RNA) where: Base-Base interactions energy: -405.753 where: short stacking energy: -180.857 Base-Backbone interact. energy: -0.807 local terms energy: -213.485355 where: bonds (distance) C4'-P energy: -59.618 bonds (distance) P-C4' energy: -53.257 flat angles C4'-P-C4' energy: -48.274 flat angles P-C4'-P energy: -29.662 tors. eta vs tors. theta energy: -22.674 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: 8, replica: 4 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -533.991787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.991787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.991787 (E_RNA) where: Base-Base interactions energy: -319.276 where: short stacking energy: -157.960 Base-Backbone interact. energy: -1.469 local terms energy: -213.246394 where: bonds (distance) C4'-P energy: -53.627 bonds (distance) P-C4' energy: -45.277 flat angles C4'-P-C4' energy: -46.704 flat angles P-C4'-P energy: -31.679 tors. eta vs tors. theta energy: -35.960 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: 7 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -371.129919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.129919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.129919 (E_RNA) where: Base-Base interactions energy: -192.085 where: short stacking energy: -106.458 Base-Backbone interact. energy: -1.091 local terms energy: -177.954287 where: bonds (distance) C4'-P energy: -43.660 bonds (distance) P-C4' energy: -50.285 flat angles C4'-P-C4' energy: -49.172 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -8.158 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: 10, replica: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -343.099131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.099131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.099131 (E_RNA) where: Base-Base interactions energy: -161.046 where: short stacking energy: -102.518 Base-Backbone interact. energy: -1.563 local terms energy: -180.489816 where: bonds (distance) C4'-P energy: -51.285 bonds (distance) P-C4' energy: -45.116 flat angles C4'-P-C4' energy: -42.358 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -15.990 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: 1, replica: 6 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -993.371727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.371727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.371727 (E_RNA) where: Base-Base interactions energy: -674.245 where: short stacking energy: -301.791 Base-Backbone interact. energy: -0.863 local terms energy: -318.263231 where: bonds (distance) C4'-P energy: -57.062 bonds (distance) P-C4' energy: -60.472 flat angles C4'-P-C4' energy: -65.191 flat angles P-C4'-P energy: -42.900 tors. eta vs tors. theta energy: -92.639 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: 2, replica: 9 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -1007.854359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.854359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.854359 (E_RNA) where: Base-Base interactions energy: -713.319 where: short stacking energy: -283.016 Base-Backbone interact. energy: -2.270 local terms energy: -292.265018 where: bonds (distance) C4'-P energy: -53.290 bonds (distance) P-C4' energy: -61.113 flat angles C4'-P-C4' energy: -68.969 flat angles P-C4'-P energy: -36.919 tors. eta vs tors. theta energy: -71.975 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: 3, replica: 8 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -923.710745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.710745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.710745 (E_RNA) where: Base-Base interactions energy: -611.486 where: short stacking energy: -266.010 Base-Backbone interact. energy: -2.164 local terms energy: -310.060116 where: bonds (distance) C4'-P energy: -67.715 bonds (distance) P-C4' energy: -67.195 flat angles C4'-P-C4' energy: -71.055 flat angles P-C4'-P energy: -29.441 tors. eta vs tors. theta energy: -74.654 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: 4, replica: 1 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -857.958313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.958313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.958313 (E_RNA) where: Base-Base interactions energy: -583.817 where: short stacking energy: -246.784 Base-Backbone interact. energy: -2.342 local terms energy: -271.799278 where: bonds (distance) C4'-P energy: -54.635 bonds (distance) P-C4' energy: -56.027 flat angles C4'-P-C4' energy: -58.020 flat angles P-C4'-P energy: -37.227 tors. eta vs tors. theta energy: -65.891 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: 5 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -774.556814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.556814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.556814 (E_RNA) where: Base-Base interactions energy: -513.523 where: short stacking energy: -231.153 Base-Backbone interact. energy: 0.910 local terms energy: -261.943123 where: bonds (distance) C4'-P energy: -53.096 bonds (distance) P-C4' energy: -52.399 flat angles C4'-P-C4' energy: -58.076 flat angles P-C4'-P energy: -32.706 tors. eta vs tors. theta energy: -65.666 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: 6, replica: 3 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -751.027007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.027007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.027007 (E_RNA) where: Base-Base interactions energy: -506.708 where: short stacking energy: -249.659 Base-Backbone interact. energy: -0.073 local terms energy: -244.245925 where: bonds (distance) C4'-P energy: -47.990 bonds (distance) P-C4' energy: -44.677 flat angles C4'-P-C4' energy: -57.568 flat angles P-C4'-P energy: -39.287 tors. eta vs tors. theta energy: -54.724 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: 10 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -614.795537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.795537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.795537 (E_RNA) where: Base-Base interactions energy: -390.324 where: short stacking energy: -190.870 Base-Backbone interact. energy: -2.404 local terms energy: -222.067482 where: bonds (distance) C4'-P energy: -52.030 bonds (distance) P-C4' energy: -58.780 flat angles C4'-P-C4' energy: -49.607 flat angles P-C4'-P energy: -32.035 tors. eta vs tors. theta energy: -29.615 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: 8, replica: 4 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -549.089038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.089038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.089038 (E_RNA) where: Base-Base interactions energy: -315.437 where: short stacking energy: -159.843 Base-Backbone interact. energy: -0.647 local terms energy: -233.004816 where: bonds (distance) C4'-P energy: -42.718 bonds (distance) P-C4' energy: -56.460 flat angles C4'-P-C4' energy: -65.970 flat angles P-C4'-P energy: -33.175 tors. eta vs tors. theta energy: -34.681 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: 9, replica: 7 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -358.217073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.217073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.217073 (E_RNA) where: Base-Base interactions energy: -183.457 where: short stacking energy: -108.713 Base-Backbone interact. energy: -1.253 local terms energy: -173.507024 where: bonds (distance) C4'-P energy: -47.977 bonds (distance) P-C4' energy: -56.880 flat angles C4'-P-C4' energy: -40.259 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -8.256 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: 10, replica: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -328.236011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.236011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.236011 (E_RNA) where: Base-Base interactions energy: -148.101 where: short stacking energy: -85.473 Base-Backbone interact. energy: -0.104 local terms energy: -180.031311 where: bonds (distance) C4'-P energy: -45.725 bonds (distance) P-C4' energy: -59.406 flat angles C4'-P-C4' energy: -58.494 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: 7.583 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: 1, replica: 6 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1008.927076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.927076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.927076 (E_RNA) where: Base-Base interactions energy: -661.908 where: short stacking energy: -307.847 Base-Backbone interact. energy: -1.293 local terms energy: -345.725675 where: bonds (distance) C4'-P energy: -72.931 bonds (distance) P-C4' energy: -61.478 flat angles C4'-P-C4' energy: -70.375 flat angles P-C4'-P energy: -42.329 tors. eta vs tors. theta energy: -98.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -978.243627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.243627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.243627 (E_RNA) where: Base-Base interactions energy: -668.707 where: short stacking energy: -267.497 Base-Backbone interact. energy: 1.622 local terms energy: -311.158413 where: bonds (distance) C4'-P energy: -54.333 bonds (distance) P-C4' energy: -62.363 flat angles C4'-P-C4' energy: -73.625 flat angles P-C4'-P energy: -43.264 tors. eta vs tors. theta energy: -77.574 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: 8 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -882.468203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.468203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.468203 (E_RNA) where: Base-Base interactions energy: -597.156 where: short stacking energy: -243.627 Base-Backbone interact. energy: -1.120 local terms energy: -284.192337 where: bonds (distance) C4'-P energy: -57.114 bonds (distance) P-C4' energy: -56.028 flat angles C4'-P-C4' energy: -62.954 flat angles P-C4'-P energy: -45.919 tors. eta vs tors. theta energy: -62.177 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: 4, replica: 1 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -895.098727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.098727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.098727 (E_RNA) where: Base-Base interactions energy: -597.174 where: short stacking energy: -282.743 Base-Backbone interact. energy: -1.483 local terms energy: -296.441189 where: bonds (distance) C4'-P energy: -57.654 bonds (distance) P-C4' energy: -52.011 flat angles C4'-P-C4' energy: -65.106 flat angles P-C4'-P energy: -41.254 tors. eta vs tors. theta energy: -80.416 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: 5, replica: 3 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -809.681319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.681319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.681319 (E_RNA) where: Base-Base interactions energy: -548.110 where: short stacking energy: -239.696 Base-Backbone interact. energy: -1.386 local terms energy: -260.185233 where: bonds (distance) C4'-P energy: -51.156 bonds (distance) P-C4' energy: -59.721 flat angles C4'-P-C4' energy: -59.217 flat angles P-C4'-P energy: -28.493 tors. eta vs tors. theta energy: -61.598 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: 6, replica: 5 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -689.030720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.030720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.030720 (E_RNA) where: Base-Base interactions energy: -443.303 where: short stacking energy: -208.600 Base-Backbone interact. energy: 1.526 local terms energy: -247.254293 where: bonds (distance) C4'-P energy: -54.263 bonds (distance) P-C4' energy: -58.198 flat angles C4'-P-C4' energy: -53.029 flat angles P-C4'-P energy: -31.472 tors. eta vs tors. theta energy: -50.292 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: 7, replica: 10 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -587.331090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.331090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.331090 (E_RNA) where: Base-Base interactions energy: -364.787 where: short stacking energy: -175.179 Base-Backbone interact. energy: -0.630 local terms energy: -221.913319 where: bonds (distance) C4'-P energy: -56.247 bonds (distance) P-C4' energy: -46.080 flat angles C4'-P-C4' energy: -47.321 flat angles P-C4'-P energy: -37.858 tors. eta vs tors. theta energy: -34.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -530.529167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.529167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.529167 (E_RNA) where: Base-Base interactions energy: -304.033 where: short stacking energy: -164.112 Base-Backbone interact. energy: -1.224 local terms energy: -225.272333 where: bonds (distance) C4'-P energy: -51.513 bonds (distance) P-C4' energy: -54.098 flat angles C4'-P-C4' energy: -50.064 flat angles P-C4'-P energy: -30.367 tors. eta vs tors. theta energy: -39.231 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: 2 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -352.104486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.104486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.104486 (E_RNA) where: Base-Base interactions energy: -172.024 where: short stacking energy: -102.825 Base-Backbone interact. energy: 1.218 local terms energy: -181.298591 where: bonds (distance) C4'-P energy: -43.828 bonds (distance) P-C4' energy: -53.577 flat angles C4'-P-C4' energy: -46.179 flat angles P-C4'-P energy: -30.333 tors. eta vs tors. theta energy: -7.382 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: 10, replica: 7 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -341.716010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.716010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.716010 (E_RNA) where: Base-Base interactions energy: -166.494 where: short stacking energy: -113.574 Base-Backbone interact. energy: -2.087 local terms energy: -173.134652 where: bonds (distance) C4'-P energy: -40.705 bonds (distance) P-C4' energy: -44.466 flat angles C4'-P-C4' energy: -43.009 flat angles P-C4'-P energy: -38.939 tors. eta vs tors. theta energy: -6.015 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: 1, replica: 6 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1008.868310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.868310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.868310 (E_RNA) where: Base-Base interactions energy: -680.996 where: short stacking energy: -300.021 Base-Backbone interact. energy: -0.407 local terms energy: -327.465253 where: bonds (distance) C4'-P energy: -56.667 bonds (distance) P-C4' energy: -67.055 flat angles C4'-P-C4' energy: -63.517 flat angles P-C4'-P energy: -39.973 tors. eta vs tors. theta energy: -100.253 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: 2, replica: 9 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -991.053552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.053552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.053552 (E_RNA) where: Base-Base interactions energy: -700.867 where: short stacking energy: -289.885 Base-Backbone interact. energy: -1.561 local terms energy: -288.625780 where: bonds (distance) C4'-P energy: -52.226 bonds (distance) P-C4' energy: -63.205 flat angles C4'-P-C4' energy: -60.559 flat angles P-C4'-P energy: -39.327 tors. eta vs tors. theta energy: -73.309 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: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -901.776297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.776297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.776297 (E_RNA) where: Base-Base interactions energy: -614.279 where: short stacking energy: -248.229 Base-Backbone interact. energy: -1.001 local terms energy: -286.495638 where: bonds (distance) C4'-P energy: -60.251 bonds (distance) P-C4' energy: -55.400 flat angles C4'-P-C4' energy: -65.509 flat angles P-C4'-P energy: -42.494 tors. eta vs tors. theta energy: -62.843 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: 4, replica: 1 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -920.227795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.227795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.227795 (E_RNA) where: Base-Base interactions energy: -624.003 where: short stacking energy: -275.426 Base-Backbone interact. energy: -0.887 local terms energy: -295.337951 where: bonds (distance) C4'-P energy: -61.122 bonds (distance) P-C4' energy: -44.682 flat angles C4'-P-C4' energy: -64.096 flat angles P-C4'-P energy: -44.183 tors. eta vs tors. theta energy: -81.255 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: 405 Temperature: 1.100000 Total energy: -809.410290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.410290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.410290 (E_RNA) where: Base-Base interactions energy: -535.887 where: short stacking energy: -256.077 Base-Backbone interact. energy: 0.811 local terms energy: -274.334686 where: bonds (distance) C4'-P energy: -45.122 bonds (distance) P-C4' energy: -53.291 flat angles C4'-P-C4' energy: -66.120 flat angles P-C4'-P energy: -32.321 tors. eta vs tors. theta energy: -77.482 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: 10 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -637.791792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.791792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.791792 (E_RNA) where: Base-Base interactions energy: -391.977 where: short stacking energy: -190.860 Base-Backbone interact. energy: -0.753 local terms energy: -245.061318 where: bonds (distance) C4'-P energy: -54.812 bonds (distance) P-C4' energy: -52.507 flat angles C4'-P-C4' energy: -54.517 flat angles P-C4'-P energy: -45.079 tors. eta vs tors. theta energy: -38.146 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: 7, replica: 5 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -625.741255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.741255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.741255 (E_RNA) where: Base-Base interactions energy: -382.019 where: short stacking energy: -173.386 Base-Backbone interact. energy: -0.072 local terms energy: -243.650882 where: bonds (distance) C4'-P energy: -46.692 bonds (distance) P-C4' energy: -64.378 flat angles C4'-P-C4' energy: -51.018 flat angles P-C4'-P energy: -33.099 tors. eta vs tors. theta energy: -48.463 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: 4 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -507.550157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.550157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.550157 (E_RNA) where: Base-Base interactions energy: -312.148 where: short stacking energy: -136.705 Base-Backbone interact. energy: -0.225 local terms energy: -195.177278 where: bonds (distance) C4'-P energy: -40.910 bonds (distance) P-C4' energy: -48.168 flat angles C4'-P-C4' energy: -57.280 flat angles P-C4'-P energy: -28.028 tors. eta vs tors. theta energy: -20.791 Dist. restrs. and SS energy: 0.000 (S_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: 405 Temperature: 1.300000 Total energy: -380.536310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.536310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.536310 (E_RNA) where: Base-Base interactions energy: -189.271 where: short stacking energy: -122.163 Base-Backbone interact. energy: 1.469 local terms energy: -192.734133 where: bonds (distance) C4'-P energy: -43.313 bonds (distance) P-C4' energy: -57.466 flat angles C4'-P-C4' energy: -61.784 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -8.825 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: 7 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -337.541366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.541366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.541366 (E_RNA) where: Base-Base interactions energy: -158.041 where: short stacking energy: -100.355 Base-Backbone interact. energy: -0.738 local terms energy: -178.762432 where: bonds (distance) C4'-P energy: -49.800 bonds (distance) P-C4' energy: -51.069 flat angles C4'-P-C4' energy: -41.180 flat angles P-C4'-P energy: -35.494 tors. eta vs tors. theta energy: -1.220 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: 1, replica: 6 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -1018.241199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.241199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.241199 (E_RNA) where: Base-Base interactions energy: -660.827 where: short stacking energy: -296.058 Base-Backbone interact. energy: -0.788 local terms energy: -356.625951 where: bonds (distance) C4'-P energy: -65.330 bonds (distance) P-C4' energy: -71.188 flat angles C4'-P-C4' energy: -70.625 flat angles P-C4'-P energy: -51.098 tors. eta vs tors. theta energy: -98.384 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: 2, replica: 9 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -956.619482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.619482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.619482 (E_RNA) where: Base-Base interactions energy: -670.178 where: short stacking energy: -267.267 Base-Backbone interact. energy: -1.406 local terms energy: -285.035699 where: bonds (distance) C4'-P energy: -46.287 bonds (distance) P-C4' energy: -59.706 flat angles C4'-P-C4' energy: -68.928 flat angles P-C4'-P energy: -36.417 tors. eta vs tors. theta energy: -73.699 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: 3, replica: 1 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -919.097605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.097605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.097605 (E_RNA) where: Base-Base interactions energy: -619.388 where: short stacking energy: -271.809 Base-Backbone interact. energy: 1.581 local terms energy: -301.290795 where: bonds (distance) C4'-P energy: -58.875 bonds (distance) P-C4' energy: -65.245 flat angles C4'-P-C4' energy: -61.506 flat angles P-C4'-P energy: -42.595 tors. eta vs tors. theta energy: -73.069 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: 4, replica: 8 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -888.573899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.573899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.573899 (E_RNA) where: Base-Base interactions energy: -605.600 where: short stacking energy: -242.949 Base-Backbone interact. energy: 1.986 local terms energy: -284.960301 where: bonds (distance) C4'-P energy: -48.770 bonds (distance) P-C4' energy: -64.610 flat angles C4'-P-C4' energy: -63.600 flat angles P-C4'-P energy: -43.811 tors. eta vs tors. theta energy: -64.170 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: 3 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -779.103402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.103402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.103402 (E_RNA) where: Base-Base interactions energy: -506.621 where: short stacking energy: -240.473 Base-Backbone interact. energy: 6.553 local terms energy: -279.035297 where: bonds (distance) C4'-P energy: -57.091 bonds (distance) P-C4' energy: -52.547 flat angles C4'-P-C4' energy: -56.619 flat angles P-C4'-P energy: -45.231 tors. eta vs tors. theta energy: -67.547 Dist. restrs. and SS energy: 0.000 (S_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: 406 Temperature: 1.150000 Total energy: -635.936060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.936060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.936060 (E_RNA) where: Base-Base interactions energy: -396.365 where: short stacking energy: -198.250 Base-Backbone interact. energy: -0.376 local terms energy: -239.194628 where: bonds (distance) C4'-P energy: -61.008 bonds (distance) P-C4' energy: -44.726 flat angles C4'-P-C4' energy: -61.502 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -46.127 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: 7, replica: 5 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -635.015525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.015525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.015525 (E_RNA) where: Base-Base interactions energy: -407.640 where: short stacking energy: -188.946 Base-Backbone interact. energy: -0.820 local terms energy: -226.555825 where: bonds (distance) C4'-P energy: -45.973 bonds (distance) P-C4' energy: -56.832 flat angles C4'-P-C4' energy: -53.739 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -41.602 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: 8, replica: 4 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -518.651167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.651167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.651167 (E_RNA) where: Base-Base interactions energy: -298.562 where: short stacking energy: -166.767 Base-Backbone interact. energy: -0.296 local terms energy: -219.793202 where: bonds (distance) C4'-P energy: -35.638 bonds (distance) P-C4' energy: -64.385 flat angles C4'-P-C4' energy: -47.156 flat angles P-C4'-P energy: -42.127 tors. eta vs tors. theta energy: -30.487 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: 9, replica: 2 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -355.600143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.600143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.600143 (E_RNA) where: Base-Base interactions energy: -166.004 where: short stacking energy: -102.139 Base-Backbone interact. energy: -0.318 local terms energy: -189.277964 where: bonds (distance) C4'-P energy: -55.963 bonds (distance) P-C4' energy: -50.920 flat angles C4'-P-C4' energy: -38.884 flat angles P-C4'-P energy: -33.322 tors. eta vs tors. theta energy: -10.189 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: 10, replica: 7 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -301.654587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.654587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.654587 (E_RNA) where: Base-Base interactions energy: -146.015 where: short stacking energy: -100.913 Base-Backbone interact. energy: -0.272 local terms energy: -155.367281 where: bonds (distance) C4'-P energy: -40.976 bonds (distance) P-C4' energy: -55.419 flat angles C4'-P-C4' energy: -40.159 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: 4.374 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: 6 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -1001.435787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.435787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.435787 (E_RNA) where: Base-Base interactions energy: -650.286 where: short stacking energy: -292.047 Base-Backbone interact. energy: -1.976 local terms energy: -349.173178 where: bonds (distance) C4'-P energy: -63.929 bonds (distance) P-C4' energy: -66.536 flat angles C4'-P-C4' energy: -70.739 flat angles P-C4'-P energy: -50.277 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: 2, replica: 9 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -967.519310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.519310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.519310 (E_RNA) where: Base-Base interactions energy: -665.479 where: short stacking energy: -267.547 Base-Backbone interact. energy: -5.411 local terms energy: -296.629380 where: bonds (distance) C4'-P energy: -55.091 bonds (distance) P-C4' energy: -63.220 flat angles C4'-P-C4' energy: -66.305 flat angles P-C4'-P energy: -40.529 tors. eta vs tors. theta energy: -71.485 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: 3, replica: 1 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -921.045994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.045994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.045994 (E_RNA) where: Base-Base interactions energy: -623.024 where: short stacking energy: -270.852 Base-Backbone interact. energy: 1.021 local terms energy: -299.042764 where: bonds (distance) C4'-P energy: -57.162 bonds (distance) P-C4' energy: -63.471 flat angles C4'-P-C4' energy: -61.362 flat angles P-C4'-P energy: -32.929 tors. eta vs tors. theta energy: -84.119 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: 8 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -881.322150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.322150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.322150 (E_RNA) where: Base-Base interactions energy: -573.494 where: short stacking energy: -266.473 Base-Backbone interact. energy: -0.609 local terms energy: -307.220019 where: bonds (distance) C4'-P energy: -59.447 bonds (distance) P-C4' energy: -61.945 flat angles C4'-P-C4' energy: -63.007 flat angles P-C4'-P energy: -45.335 tors. eta vs tors. theta energy: -77.485 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: 5, replica: 3 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -795.534284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.534284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.534284 (E_RNA) where: Base-Base interactions energy: -510.610 where: short stacking energy: -247.166 Base-Backbone interact. energy: -0.906 local terms energy: -284.018829 where: bonds (distance) C4'-P energy: -58.308 bonds (distance) P-C4' energy: -51.336 flat angles C4'-P-C4' energy: -61.019 flat angles P-C4'-P energy: -37.549 tors. eta vs tors. theta energy: -75.807 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: 6, replica: 5 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -650.827341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.827341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.827341 (E_RNA) where: Base-Base interactions energy: -398.434 where: short stacking energy: -181.015 Base-Backbone interact. energy: -3.071 local terms energy: -249.321598 where: bonds (distance) C4'-P energy: -52.530 bonds (distance) P-C4' energy: -71.203 flat angles C4'-P-C4' energy: -44.583 flat angles P-C4'-P energy: -39.097 tors. eta vs tors. theta energy: -41.908 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: 10 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -601.601381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.601381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.601381 (E_RNA) where: Base-Base interactions energy: -372.764 where: short stacking energy: -184.436 Base-Backbone interact. energy: -2.380 local terms energy: -226.456568 where: bonds (distance) C4'-P energy: -43.132 bonds (distance) P-C4' energy: -54.182 flat angles C4'-P-C4' energy: -56.100 flat angles P-C4'-P energy: -42.803 tors. eta vs tors. theta energy: -30.239 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: 8, replica: 4 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -464.469448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.469448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.469448 (E_RNA) where: Base-Base interactions energy: -257.988 where: short stacking energy: -143.417 Base-Backbone interact. energy: -0.148 local terms energy: -206.332869 where: bonds (distance) C4'-P energy: -50.721 bonds (distance) P-C4' energy: -57.467 flat angles C4'-P-C4' energy: -41.103 flat angles P-C4'-P energy: -31.843 tors. eta vs tors. theta energy: -25.199 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: 9, replica: 2 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -389.342008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.342008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.342008 (E_RNA) where: Base-Base interactions energy: -197.066 where: short stacking energy: -110.083 Base-Backbone interact. energy: -0.964 local terms energy: -191.312077 where: bonds (distance) C4'-P energy: -50.061 bonds (distance) P-C4' energy: -64.670 flat angles C4'-P-C4' energy: -35.606 flat angles P-C4'-P energy: -32.356 tors. eta vs tors. theta energy: -8.620 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: 10, replica: 7 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -267.046255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.046255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.046255 (E_RNA) where: Base-Base interactions energy: -114.215 where: short stacking energy: -80.309 Base-Backbone interact. energy: 1.347 local terms energy: -154.178601 where: bonds (distance) C4'-P energy: -51.030 bonds (distance) P-C4' energy: -52.452 flat angles C4'-P-C4' energy: -36.126 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: 9.541 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: 6 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -991.967934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.967934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.967934 (E_RNA) where: Base-Base interactions energy: -671.921 where: short stacking energy: -314.948 Base-Backbone interact. energy: 0.019 local terms energy: -320.065517 where: bonds (distance) C4'-P energy: -60.104 bonds (distance) P-C4' energy: -57.782 flat angles C4'-P-C4' energy: -66.423 flat angles P-C4'-P energy: -46.100 tors. eta vs tors. theta energy: -89.656 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: 2, replica: 9 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -956.220078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.220078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.220078 (E_RNA) where: Base-Base interactions energy: -647.719 where: short stacking energy: -262.879 Base-Backbone interact. energy: 1.010 local terms energy: -309.511023 where: bonds (distance) C4'-P energy: -54.070 bonds (distance) P-C4' energy: -70.446 flat angles C4'-P-C4' energy: -62.069 flat angles P-C4'-P energy: -55.388 tors. eta vs tors. theta energy: -67.538 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: 3, replica: 1 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -937.257215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.257215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.257215 (E_RNA) where: Base-Base interactions energy: -626.595 where: short stacking energy: -261.892 Base-Backbone interact. energy: -1.705 local terms energy: -308.957603 where: bonds (distance) C4'-P energy: -63.507 bonds (distance) P-C4' energy: -60.474 flat angles C4'-P-C4' energy: -61.347 flat angles P-C4'-P energy: -46.169 tors. eta vs tors. theta energy: -77.461 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: 4, replica: 8 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -885.331922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.331922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.331922 (E_RNA) where: Base-Base interactions energy: -590.424 where: short stacking energy: -266.818 Base-Backbone interact. energy: -0.268 local terms energy: -294.639732 where: bonds (distance) C4'-P energy: -60.533 bonds (distance) P-C4' energy: -48.718 flat angles C4'-P-C4' energy: -70.419 flat angles P-C4'-P energy: -41.417 tors. eta vs tors. theta energy: -73.553 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: 5, replica: 3 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -809.360580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.360580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.360580 (E_RNA) where: Base-Base interactions energy: -518.457 where: short stacking energy: -253.102 Base-Backbone interact. energy: -1.174 local terms energy: -289.729610 where: bonds (distance) C4'-P energy: -57.620 bonds (distance) P-C4' energy: -57.313 flat angles C4'-P-C4' energy: -66.053 flat angles P-C4'-P energy: -34.620 tors. eta vs tors. theta energy: -74.123 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: 6, replica: 5 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -650.467668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.467668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.467668 (E_RNA) where: Base-Base interactions energy: -411.333 where: short stacking energy: -193.910 Base-Backbone interact. energy: -0.770 local terms energy: -238.365360 where: bonds (distance) C4'-P energy: -45.278 bonds (distance) P-C4' energy: -46.183 flat angles C4'-P-C4' energy: -53.220 flat angles P-C4'-P energy: -48.957 tors. eta vs tors. theta energy: -44.726 Dist. restrs. and SS energy: 0.000 (S_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: 408 Temperature: 1.200000 Total energy: -597.178711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.178711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.178711 (E_RNA) where: Base-Base interactions energy: -354.987 where: short stacking energy: -167.266 Base-Backbone interact. energy: -0.850 local terms energy: -241.342277 where: bonds (distance) C4'-P energy: -57.455 bonds (distance) P-C4' energy: -62.608 flat angles C4'-P-C4' energy: -54.125 flat angles P-C4'-P energy: -37.075 tors. eta vs tors. theta energy: -30.080 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: 8, replica: 4 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -393.813645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.813645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.813645 (E_RNA) where: Base-Base interactions energy: -202.153 where: short stacking energy: -125.511 Base-Backbone interact. energy: 2.310 local terms energy: -193.970193 where: bonds (distance) C4'-P energy: -49.909 bonds (distance) P-C4' energy: -55.636 flat angles C4'-P-C4' energy: -45.867 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -18.844 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: 2 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -346.029984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.029984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.029984 (E_RNA) where: Base-Base interactions energy: -180.167 where: short stacking energy: -104.446 Base-Backbone interact. energy: -3.100 local terms energy: -162.762896 where: bonds (distance) C4'-P energy: -48.736 bonds (distance) P-C4' energy: -52.195 flat angles C4'-P-C4' energy: -43.220 flat angles P-C4'-P energy: -10.612 tors. eta vs tors. theta energy: -8.000 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: 10, replica: 7 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -246.365022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.365022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.365022 (E_RNA) where: Base-Base interactions energy: -72.773 where: short stacking energy: -68.052 Base-Backbone interact. energy: 0.101 local terms energy: -173.693002 where: bonds (distance) C4'-P energy: -47.617 bonds (distance) P-C4' energy: -48.929 flat angles C4'-P-C4' energy: -44.796 flat angles P-C4'-P energy: -33.891 tors. eta vs tors. theta energy: 1.540 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: 1, replica: 6 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -998.524276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.524276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.524276 (E_RNA) where: Base-Base interactions energy: -668.867 where: short stacking energy: -313.116 Base-Backbone interact. energy: -0.152 local terms energy: -329.504659 where: bonds (distance) C4'-P energy: -61.475 bonds (distance) P-C4' energy: -60.679 flat angles C4'-P-C4' energy: -67.551 flat angles P-C4'-P energy: -46.247 tors. eta vs tors. theta energy: -93.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -966.400726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.400726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.400726 (E_RNA) where: Base-Base interactions energy: -657.350 where: short stacking energy: -286.504 Base-Backbone interact. energy: -0.795 local terms energy: -308.256013 where: bonds (distance) C4'-P energy: -56.806 bonds (distance) P-C4' energy: -69.940 flat angles C4'-P-C4' energy: -69.160 flat angles P-C4'-P energy: -38.607 tors. eta vs tors. theta energy: -73.743 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: 3, replica: 9 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -967.788615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.788615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.788615 (E_RNA) where: Base-Base interactions energy: -685.439 where: short stacking energy: -273.773 Base-Backbone interact. energy: -0.797 local terms energy: -281.551983 where: bonds (distance) C4'-P energy: -46.995 bonds (distance) P-C4' energy: -60.460 flat angles C4'-P-C4' energy: -63.069 flat angles P-C4'-P energy: -41.399 tors. eta vs tors. theta energy: -69.629 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: 4, replica: 3 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -855.755163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.755163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.755163 (E_RNA) where: Base-Base interactions energy: -574.818 where: short stacking energy: -256.462 Base-Backbone interact. energy: -0.484 local terms energy: -280.453277 where: bonds (distance) C4'-P energy: -55.748 bonds (distance) P-C4' energy: -40.457 flat angles C4'-P-C4' energy: -63.780 flat angles P-C4'-P energy: -45.021 tors. eta vs tors. theta energy: -75.447 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: 5, replica: 8 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -842.003015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.003015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.003015 (E_RNA) where: Base-Base interactions energy: -558.647 where: short stacking energy: -239.443 Base-Backbone interact. energy: -1.774 local terms energy: -281.581686 where: bonds (distance) C4'-P energy: -53.372 bonds (distance) P-C4' energy: -46.198 flat angles C4'-P-C4' energy: -67.947 flat angles P-C4'-P energy: -47.612 tors. eta vs tors. theta energy: -66.454 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: 6, replica: 10 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -664.937590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.937590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.937590 (E_RNA) where: Base-Base interactions energy: -427.762 where: short stacking energy: -182.745 Base-Backbone interact. energy: -0.384 local terms energy: -236.791919 where: bonds (distance) C4'-P energy: -51.524 bonds (distance) P-C4' energy: -50.795 flat angles C4'-P-C4' energy: -64.498 flat angles P-C4'-P energy: -34.956 tors. eta vs tors. theta energy: -35.019 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: 5 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -630.769001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.769001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.769001 (E_RNA) where: Base-Base interactions energy: -398.147 where: short stacking energy: -192.491 Base-Backbone interact. energy: -1.561 local terms energy: -231.060947 where: bonds (distance) C4'-P energy: -39.517 bonds (distance) P-C4' energy: -50.840 flat angles C4'-P-C4' energy: -64.139 flat angles P-C4'-P energy: -29.291 tors. eta vs tors. theta energy: -47.275 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: 8, replica: 4 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -425.957166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.957166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.957166 (E_RNA) where: Base-Base interactions energy: -219.715 where: short stacking energy: -152.073 Base-Backbone interact. energy: -0.622 local terms energy: -205.619798 where: bonds (distance) C4'-P energy: -56.672 bonds (distance) P-C4' energy: -46.622 flat angles C4'-P-C4' energy: -55.315 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -29.189 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: 9, replica: 2 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -340.820678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.820678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.820678 (E_RNA) where: Base-Base interactions energy: -154.648 where: short stacking energy: -103.256 Base-Backbone interact. energy: 0.937 local terms energy: -187.109540 where: bonds (distance) C4'-P energy: -52.532 bonds (distance) P-C4' energy: -53.293 flat angles C4'-P-C4' energy: -55.849 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -6.054 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: 10, replica: 7 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -259.732150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.732150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.732150 (E_RNA) where: Base-Base interactions energy: -88.905 where: short stacking energy: -74.910 Base-Backbone interact. energy: -0.029 local terms energy: -170.798226 where: bonds (distance) C4'-P energy: -46.308 bonds (distance) P-C4' energy: -49.764 flat angles C4'-P-C4' energy: -46.977 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: 0.187 Dist. restrs. and SS energy: 0.000 (S_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: 410 Temperature: 0.900000 Total energy: -1016.161330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.161330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.161330 (E_RNA) where: Base-Base interactions energy: -680.970 where: short stacking energy: -316.946 Base-Backbone interact. energy: -0.308 local terms energy: -334.883127 where: bonds (distance) C4'-P energy: -62.226 bonds (distance) P-C4' energy: -70.909 flat angles C4'-P-C4' energy: -68.164 flat angles P-C4'-P energy: -46.598 tors. eta vs tors. theta energy: -86.986 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: 2, replica: 1 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -961.214842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.214842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.214842 (E_RNA) where: Base-Base interactions energy: -628.083 where: short stacking energy: -283.576 Base-Backbone interact. energy: -2.078 local terms energy: -331.053467 where: bonds (distance) C4'-P energy: -60.854 bonds (distance) P-C4' energy: -56.843 flat angles C4'-P-C4' energy: -71.522 flat angles P-C4'-P energy: -55.494 tors. eta vs tors. theta energy: -86.341 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: 3, replica: 9 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -948.283825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.283825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.283825 (E_RNA) where: Base-Base interactions energy: -642.742 where: short stacking energy: -267.123 Base-Backbone interact. energy: 0.728 local terms energy: -306.269902 where: bonds (distance) C4'-P energy: -51.235 bonds (distance) P-C4' energy: -62.603 flat angles C4'-P-C4' energy: -67.713 flat angles P-C4'-P energy: -46.214 tors. eta vs tors. theta energy: -78.505 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: 4, replica: 3 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -833.590971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.590971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.590971 (E_RNA) where: Base-Base interactions energy: -547.168 where: short stacking energy: -267.074 Base-Backbone interact. energy: -0.436 local terms energy: -285.986795 where: bonds (distance) C4'-P energy: -53.959 bonds (distance) P-C4' energy: -52.692 flat angles C4'-P-C4' energy: -67.806 flat angles P-C4'-P energy: -39.133 tors. eta vs tors. theta energy: -72.396 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: 5, replica: 8 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -846.845781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.845781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.845781 (E_RNA) where: Base-Base interactions energy: -574.501 where: short stacking energy: -260.566 Base-Backbone interact. energy: -2.129 local terms energy: -270.215558 where: bonds (distance) C4'-P energy: -50.581 bonds (distance) P-C4' energy: -53.384 flat angles C4'-P-C4' energy: -59.206 flat angles P-C4'-P energy: -46.873 tors. eta vs tors. theta energy: -60.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -650.974895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.974895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.974895 (E_RNA) where: Base-Base interactions energy: -407.675 where: short stacking energy: -186.189 Base-Backbone interact. energy: -1.379 local terms energy: -241.921472 where: bonds (distance) C4'-P energy: -46.757 bonds (distance) P-C4' energy: -60.362 flat angles C4'-P-C4' energy: -66.655 flat angles P-C4'-P energy: -33.028 tors. eta vs tors. theta energy: -35.119 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: 7, replica: 5 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -610.154871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.154871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.154871 (E_RNA) where: Base-Base interactions energy: -373.393 where: short stacking energy: -167.933 Base-Backbone interact. energy: 0.552 local terms energy: -237.314294 where: bonds (distance) C4'-P energy: -58.568 bonds (distance) P-C4' energy: -60.382 flat angles C4'-P-C4' energy: -52.747 flat angles P-C4'-P energy: -29.898 tors. eta vs tors. theta energy: -35.719 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: 8, replica: 4 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -474.417022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.417022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.417022 (E_RNA) where: Base-Base interactions energy: -251.845 where: short stacking energy: -144.635 Base-Backbone interact. energy: -1.752 local terms energy: -220.820219 where: bonds (distance) C4'-P energy: -55.997 bonds (distance) P-C4' energy: -54.885 flat angles C4'-P-C4' energy: -52.583 flat angles P-C4'-P energy: -37.268 tors. eta vs tors. theta energy: -20.087 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: 9, replica: 2 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -366.133338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.133338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.133338 (E_RNA) where: Base-Base interactions energy: -164.672 where: short stacking energy: -115.467 Base-Backbone interact. energy: 0.609 local terms energy: -202.070273 where: bonds (distance) C4'-P energy: -55.202 bonds (distance) P-C4' energy: -50.280 flat angles C4'-P-C4' energy: -47.789 flat angles P-C4'-P energy: -28.925 tors. eta vs tors. theta energy: -19.874 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: 7 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -255.896263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.896263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.896263 (E_RNA) where: Base-Base interactions energy: -84.653 where: short stacking energy: -70.751 Base-Backbone interact. energy: 0.761 local terms energy: -172.004181 where: bonds (distance) C4'-P energy: -49.779 bonds (distance) P-C4' energy: -57.006 flat angles C4'-P-C4' energy: -49.896 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: 7.829 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: 1, replica: 6 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1018.402368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.402368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.402368 (E_RNA) where: Base-Base interactions energy: -673.292 where: short stacking energy: -316.192 Base-Backbone interact. energy: -0.080 local terms energy: -345.030377 where: bonds (distance) C4'-P energy: -65.050 bonds (distance) P-C4' energy: -61.460 flat angles C4'-P-C4' energy: -74.724 flat angles P-C4'-P energy: -50.979 tors. eta vs tors. theta energy: -92.817 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: 2, replica: 1 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -959.892223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.892223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.892223 (E_RNA) where: Base-Base interactions energy: -652.695 where: short stacking energy: -295.613 Base-Backbone interact. energy: -1.593 local terms energy: -305.604885 where: bonds (distance) C4'-P energy: -54.812 bonds (distance) P-C4' energy: -60.215 flat angles C4'-P-C4' energy: -59.385 flat angles P-C4'-P energy: -49.813 tors. eta vs tors. theta energy: -81.380 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: 3, replica: 9 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -924.629840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.629840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.629840 (E_RNA) where: Base-Base interactions energy: -625.249 where: short stacking energy: -262.551 Base-Backbone interact. energy: -0.803 local terms energy: -298.577691 where: bonds (distance) C4'-P energy: -60.740 bonds (distance) P-C4' energy: -66.217 flat angles C4'-P-C4' energy: -60.142 flat angles P-C4'-P energy: -44.770 tors. eta vs tors. theta energy: -66.708 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: 4, replica: 8 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -857.624071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.624071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.624071 (E_RNA) where: Base-Base interactions energy: -578.228 where: short stacking energy: -262.765 Base-Backbone interact. energy: -1.603 local terms energy: -277.792295 where: bonds (distance) C4'-P energy: -49.640 bonds (distance) P-C4' energy: -59.051 flat angles C4'-P-C4' energy: -62.294 flat angles P-C4'-P energy: -36.506 tors. eta vs tors. theta energy: -70.301 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: 5, replica: 3 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -792.585842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.585842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.585842 (E_RNA) where: Base-Base interactions energy: -524.984 where: short stacking energy: -235.227 Base-Backbone interact. energy: 0.027 local terms energy: -267.629550 where: bonds (distance) C4'-P energy: -49.843 bonds (distance) P-C4' energy: -54.379 flat angles C4'-P-C4' energy: -57.583 flat angles P-C4'-P energy: -33.369 tors. eta vs tors. theta energy: -72.455 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: 6, replica: 10 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -667.459299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.459299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.459299 (E_RNA) where: Base-Base interactions energy: -427.644 where: short stacking energy: -187.123 Base-Backbone interact. energy: -0.082 local terms energy: -239.733940 where: bonds (distance) C4'-P energy: -57.619 bonds (distance) P-C4' energy: -62.592 flat angles C4'-P-C4' energy: -54.535 flat angles P-C4'-P energy: -33.889 tors. eta vs tors. theta energy: -31.099 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: 7, replica: 5 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -613.293612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.293612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.293612 (E_RNA) where: Base-Base interactions energy: -393.040 where: short stacking energy: -173.369 Base-Backbone interact. energy: 1.620 local terms energy: -221.873363 where: bonds (distance) C4'-P energy: -48.594 bonds (distance) P-C4' energy: -48.392 flat angles C4'-P-C4' energy: -49.025 flat angles P-C4'-P energy: -42.886 tors. eta vs tors. theta energy: -32.975 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: 8, replica: 4 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -430.083741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.083741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.083741 (E_RNA) where: Base-Base interactions energy: -227.856 where: short stacking energy: -119.978 Base-Backbone interact. energy: -0.938 local terms energy: -201.290150 where: bonds (distance) C4'-P energy: -58.010 bonds (distance) P-C4' energy: -49.629 flat angles C4'-P-C4' energy: -43.341 flat angles P-C4'-P energy: -37.527 tors. eta vs tors. theta energy: -12.783 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: 2 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -353.888648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.888648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.888648 (E_RNA) where: Base-Base interactions energy: -174.774 where: short stacking energy: -110.233 Base-Backbone interact. energy: 1.774 local terms energy: -180.888598 where: bonds (distance) C4'-P energy: -47.568 bonds (distance) P-C4' energy: -57.187 flat angles C4'-P-C4' energy: -46.566 flat angles P-C4'-P energy: -28.188 tors. eta vs tors. theta energy: -1.380 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: 10, replica: 7 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -287.145122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.145122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.145122 (E_RNA) where: Base-Base interactions energy: -120.186 where: short stacking energy: -87.742 Base-Backbone interact. energy: 0.325 local terms energy: -167.284102 where: bonds (distance) C4'-P energy: -44.376 bonds (distance) P-C4' energy: -60.368 flat angles C4'-P-C4' energy: -37.137 flat angles P-C4'-P energy: -28.848 tors. eta vs tors. theta energy: 3.445 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: 1, replica: 6 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -1013.129165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.129165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.129165 (E_RNA) where: Base-Base interactions energy: -689.886 where: short stacking energy: -307.916 Base-Backbone interact. energy: 0.811 local terms energy: -324.053438 where: bonds (distance) C4'-P energy: -60.623 bonds (distance) P-C4' energy: -57.491 flat angles C4'-P-C4' energy: -69.614 flat angles P-C4'-P energy: -41.634 tors. eta vs tors. theta energy: -94.692 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: 2, replica: 1 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -959.390236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.390236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.390236 (E_RNA) where: Base-Base interactions energy: -630.644 where: short stacking energy: -279.306 Base-Backbone interact. energy: -1.165 local terms energy: -327.581440 where: bonds (distance) C4'-P energy: -54.835 bonds (distance) P-C4' energy: -65.344 flat angles C4'-P-C4' energy: -70.130 flat angles P-C4'-P energy: -49.252 tors. eta vs tors. theta energy: -88.020 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: 3, replica: 9 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -955.369667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.369667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.369667 (E_RNA) where: Base-Base interactions energy: -640.286 where: short stacking energy: -285.629 Base-Backbone interact. energy: -1.099 local terms energy: -313.983960 where: bonds (distance) C4'-P energy: -59.075 bonds (distance) P-C4' energy: -55.194 flat angles C4'-P-C4' energy: -71.284 flat angles P-C4'-P energy: -48.658 tors. eta vs tors. theta energy: -79.774 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: 4, replica: 8 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -913.489101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.489101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.489101 (E_RNA) where: Base-Base interactions energy: -628.126 where: short stacking energy: -260.927 Base-Backbone interact. energy: -1.638 local terms energy: -283.725123 where: bonds (distance) C4'-P energy: -65.984 bonds (distance) P-C4' energy: -52.728 flat angles C4'-P-C4' energy: -50.900 flat angles P-C4'-P energy: -45.022 tors. eta vs tors. theta energy: -69.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -796.279957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.279957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.279957 (E_RNA) where: Base-Base interactions energy: -520.479 where: short stacking energy: -242.898 Base-Backbone interact. energy: -0.846 local terms energy: -274.954319 where: bonds (distance) C4'-P energy: -51.374 bonds (distance) P-C4' energy: -56.138 flat angles C4'-P-C4' energy: -64.333 flat angles P-C4'-P energy: -41.235 tors. eta vs tors. theta energy: -61.874 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: 6, replica: 10 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -696.075387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.075387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.075387 (E_RNA) where: Base-Base interactions energy: -476.407 where: short stacking energy: -205.599 Base-Backbone interact. energy: -1.157 local terms energy: -218.511406 where: bonds (distance) C4'-P energy: -52.542 bonds (distance) P-C4' energy: -48.621 flat angles C4'-P-C4' energy: -49.321 flat angles P-C4'-P energy: -29.223 tors. eta vs tors. theta energy: -38.805 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: 5 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -599.980623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.980623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.980623 (E_RNA) where: Base-Base interactions energy: -396.113 where: short stacking energy: -180.082 Base-Backbone interact. energy: 3.972 local terms energy: -207.839820 where: bonds (distance) C4'-P energy: -50.122 bonds (distance) P-C4' energy: -51.093 flat angles C4'-P-C4' energy: -48.092 flat angles P-C4'-P energy: -32.444 tors. eta vs tors. theta energy: -26.089 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: 8, replica: 4 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -453.525317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.525317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.525317 (E_RNA) where: Base-Base interactions energy: -245.683 where: short stacking energy: -136.822 Base-Backbone interact. energy: 1.345 local terms energy: -209.187760 where: bonds (distance) C4'-P energy: -61.070 bonds (distance) P-C4' energy: -49.914 flat angles C4'-P-C4' energy: -51.734 flat angles P-C4'-P energy: -28.444 tors. eta vs tors. theta energy: -18.027 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: 412 Temperature: 1.300000 Total energy: -298.190762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.190762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.190762 (E_RNA) where: Base-Base interactions energy: -130.776 where: short stacking energy: -75.489 Base-Backbone interact. energy: -2.199 local terms energy: -165.215771 where: bonds (distance) C4'-P energy: -38.946 bonds (distance) P-C4' energy: -52.111 flat angles C4'-P-C4' energy: -47.910 flat angles P-C4'-P energy: -35.707 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: 10, replica: 2 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -320.333551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.333551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.333551 (E_RNA) where: Base-Base interactions energy: -134.411 where: short stacking energy: -85.772 Base-Backbone interact. energy: -0.967 local terms energy: -184.955378 where: bonds (distance) C4'-P energy: -53.417 bonds (distance) P-C4' energy: -56.400 flat angles C4'-P-C4' energy: -52.542 flat angles P-C4'-P energy: -29.892 tors. eta vs tors. theta energy: 7.296 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: 6 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1017.675852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.675852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.675852 (E_RNA) where: Base-Base interactions energy: -683.667 where: short stacking energy: -305.899 Base-Backbone interact. energy: -0.628 local terms energy: -333.380450 where: bonds (distance) C4'-P energy: -62.891 bonds (distance) P-C4' energy: -69.813 flat angles C4'-P-C4' energy: -69.956 flat angles P-C4'-P energy: -37.990 tors. eta vs tors. theta energy: -92.730 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: 2, replica: 9 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -969.794314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.794314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.794314 (E_RNA) where: Base-Base interactions energy: -646.587 where: short stacking energy: -272.591 Base-Backbone interact. energy: -1.324 local terms energy: -321.883205 where: bonds (distance) C4'-P energy: -59.698 bonds (distance) P-C4' energy: -60.958 flat angles C4'-P-C4' energy: -71.533 flat angles P-C4'-P energy: -47.671 tors. eta vs tors. theta energy: -82.024 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: 1 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -929.118691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.118691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.118691 (E_RNA) where: Base-Base interactions energy: -624.138 where: short stacking energy: -269.756 Base-Backbone interact. energy: -1.945 local terms energy: -303.035529 where: bonds (distance) C4'-P energy: -50.180 bonds (distance) P-C4' energy: -60.558 flat angles C4'-P-C4' energy: -65.169 flat angles P-C4'-P energy: -41.458 tors. eta vs tors. theta energy: -85.671 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: 4, replica: 8 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -915.336572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.336572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.336572 (E_RNA) where: Base-Base interactions energy: -629.910 where: short stacking energy: -268.278 Base-Backbone interact. energy: -1.517 local terms energy: -283.909343 where: bonds (distance) C4'-P energy: -48.324 bonds (distance) P-C4' energy: -58.320 flat angles C4'-P-C4' energy: -66.395 flat angles P-C4'-P energy: -37.939 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: 5, replica: 3 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -807.460425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.460425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.460425 (E_RNA) where: Base-Base interactions energy: -519.793 where: short stacking energy: -239.557 Base-Backbone interact. energy: -1.627 local terms energy: -286.040677 where: bonds (distance) C4'-P energy: -49.485 bonds (distance) P-C4' energy: -50.137 flat angles C4'-P-C4' energy: -65.398 flat angles P-C4'-P energy: -42.823 tors. eta vs tors. theta energy: -78.198 Dist. restrs. and SS energy: 0.000 (S_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: 413 Temperature: 1.150000 Total energy: -694.450062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.450062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.450062 (E_RNA) where: Base-Base interactions energy: -443.756 where: short stacking energy: -207.525 Base-Backbone interact. energy: -0.556 local terms energy: -250.138357 where: bonds (distance) C4'-P energy: -59.912 bonds (distance) P-C4' energy: -57.472 flat angles C4'-P-C4' energy: -47.699 flat angles P-C4'-P energy: -35.450 tors. eta vs tors. theta energy: -49.606 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: 7, replica: 5 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -623.856856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.856856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.856856 (E_RNA) where: Base-Base interactions energy: -401.061 where: short stacking energy: -195.514 Base-Backbone interact. energy: -0.737 local terms energy: -222.059092 where: bonds (distance) C4'-P energy: -51.112 bonds (distance) P-C4' energy: -49.209 flat angles C4'-P-C4' energy: -51.132 flat angles P-C4'-P energy: -29.004 tors. eta vs tors. theta energy: -41.602 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: 8, replica: 4 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -439.132863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.132863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.132863 (E_RNA) where: Base-Base interactions energy: -236.166 where: short stacking energy: -132.514 Base-Backbone interact. energy: -2.099 local terms energy: -200.868777 where: bonds (distance) C4'-P energy: -54.717 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -46.254 flat angles P-C4'-P energy: -34.188 tors. eta vs tors. theta energy: -18.258 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: 9, replica: 7 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -338.334716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.334716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.334716 (E_RNA) where: Base-Base interactions energy: -168.901 where: short stacking energy: -102.584 Base-Backbone interact. energy: 1.647 local terms energy: -171.080440 where: bonds (distance) C4'-P energy: -45.679 bonds (distance) P-C4' energy: -49.844 flat angles C4'-P-C4' energy: -42.615 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -5.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -324.384045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.384045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.384045 (E_RNA) where: Base-Base interactions energy: -166.894 where: short stacking energy: -108.468 Base-Backbone interact. energy: -1.393 local terms energy: -156.097353 where: bonds (distance) C4'-P energy: -36.588 bonds (distance) P-C4' energy: -51.591 flat angles C4'-P-C4' energy: -37.998 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -9.313 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: 1, replica: 9 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1025.292042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.292042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.292042 (E_RNA) where: Base-Base interactions energy: -703.177 where: short stacking energy: -285.327 Base-Backbone interact. energy: -2.504 local terms energy: -319.610555 where: bonds (distance) C4'-P energy: -60.842 bonds (distance) P-C4' energy: -54.615 flat angles C4'-P-C4' energy: -70.509 flat angles P-C4'-P energy: -52.524 tors. eta vs tors. theta energy: -81.121 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: 2, replica: 6 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -986.280736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.280736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.280736 (E_RNA) where: Base-Base interactions energy: -662.569 where: short stacking energy: -302.244 Base-Backbone interact. energy: 0.487 local terms energy: -324.198739 where: bonds (distance) C4'-P energy: -54.784 bonds (distance) P-C4' energy: -64.381 flat angles C4'-P-C4' energy: -75.213 flat angles P-C4'-P energy: -36.616 tors. eta vs tors. theta energy: -93.205 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: 3, replica: 1 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -941.647846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.647846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.647846 (E_RNA) where: Base-Base interactions energy: -622.371 where: short stacking energy: -276.532 Base-Backbone interact. energy: -1.013 local terms energy: -318.264051 where: bonds (distance) C4'-P energy: -56.172 bonds (distance) P-C4' energy: -56.698 flat angles C4'-P-C4' energy: -72.940 flat angles P-C4'-P energy: -45.989 tors. eta vs tors. theta energy: -86.465 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: 4, replica: 8 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -924.494544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.494544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.494544 (E_RNA) where: Base-Base interactions energy: -631.276 where: short stacking energy: -258.022 Base-Backbone interact. energy: -2.174 local terms energy: -291.045403 where: bonds (distance) C4'-P energy: -62.051 bonds (distance) P-C4' energy: -56.501 flat angles C4'-P-C4' energy: -60.239 flat angles P-C4'-P energy: -38.516 tors. eta vs tors. theta energy: -73.738 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: 3 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -803.661353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.661353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.661353 (E_RNA) where: Base-Base interactions energy: -531.337 where: short stacking energy: -254.500 Base-Backbone interact. energy: -1.532 local terms energy: -270.792367 where: bonds (distance) C4'-P energy: -58.894 bonds (distance) P-C4' energy: -57.232 flat angles C4'-P-C4' energy: -56.064 flat angles P-C4'-P energy: -36.818 tors. eta vs tors. theta energy: -61.784 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: 6, replica: 10 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -695.083834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.083834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.083834 (E_RNA) where: Base-Base interactions energy: -432.370 where: short stacking energy: -197.779 Base-Backbone interact. energy: -3.343 local terms energy: -259.370016 where: bonds (distance) C4'-P energy: -49.361 bonds (distance) P-C4' energy: -59.923 flat angles C4'-P-C4' energy: -64.184 flat angles P-C4'-P energy: -47.345 tors. eta vs tors. theta energy: -38.557 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: 7, replica: 5 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -634.993802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.993802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.993802 (E_RNA) where: Base-Base interactions energy: -394.429 where: short stacking energy: -178.790 Base-Backbone interact. energy: -2.315 local terms energy: -238.249640 where: bonds (distance) C4'-P energy: -50.718 bonds (distance) P-C4' energy: -63.010 flat angles C4'-P-C4' energy: -44.568 flat angles P-C4'-P energy: -39.162 tors. eta vs tors. theta energy: -40.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -446.991902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.991902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.991902 (E_RNA) where: Base-Base interactions energy: -249.383 where: short stacking energy: -136.468 Base-Backbone interact. energy: 2.136 local terms energy: -199.744428 where: bonds (distance) C4'-P energy: -40.544 bonds (distance) P-C4' energy: -53.744 flat angles C4'-P-C4' energy: -53.910 flat angles P-C4'-P energy: -33.682 tors. eta vs tors. theta energy: -17.864 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: 7 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -370.252253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.252253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.252253 (E_RNA) where: Base-Base interactions energy: -205.841 where: short stacking energy: -117.058 Base-Backbone interact. energy: -0.963 local terms energy: -163.447940 where: bonds (distance) C4'-P energy: -41.399 bonds (distance) P-C4' energy: -47.907 flat angles C4'-P-C4' energy: -48.366 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -10.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -349.672280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.672280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.672280 (E_RNA) where: Base-Base interactions energy: -161.907 where: short stacking energy: -97.041 Base-Backbone interact. energy: -1.506 local terms energy: -186.258825 where: bonds (distance) C4'-P energy: -40.752 bonds (distance) P-C4' energy: -57.681 flat angles C4'-P-C4' energy: -53.980 flat angles P-C4'-P energy: -29.582 tors. eta vs tors. theta energy: -4.264 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: 1, replica: 9 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -1014.415201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.415201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.415201 (E_RNA) where: Base-Base interactions energy: -687.925 where: short stacking energy: -301.041 Base-Backbone interact. energy: -0.216 local terms energy: -326.273940 where: bonds (distance) C4'-P energy: -61.501 bonds (distance) P-C4' energy: -63.919 flat angles C4'-P-C4' energy: -74.520 flat angles P-C4'-P energy: -40.481 tors. eta vs tors. theta energy: -85.853 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: 2, replica: 6 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -978.495796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.495796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.495796 (E_RNA) where: Base-Base interactions energy: -648.941 where: short stacking energy: -301.841 Base-Backbone interact. energy: -1.389 local terms energy: -328.165788 where: bonds (distance) C4'-P energy: -65.682 bonds (distance) P-C4' energy: -68.598 flat angles C4'-P-C4' energy: -67.623 flat angles P-C4'-P energy: -34.968 tors. eta vs tors. theta energy: -91.294 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: 3, replica: 1 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -941.763601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.763601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.763601 (E_RNA) where: Base-Base interactions energy: -617.562 where: short stacking energy: -281.315 Base-Backbone interact. energy: -2.412 local terms energy: -321.789509 where: bonds (distance) C4'-P energy: -64.739 bonds (distance) P-C4' energy: -49.208 flat angles C4'-P-C4' energy: -74.270 flat angles P-C4'-P energy: -42.226 tors. eta vs tors. theta energy: -91.346 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: 4, replica: 8 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -907.113975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.113975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.113975 (E_RNA) where: Base-Base interactions energy: -618.245 where: short stacking energy: -263.285 Base-Backbone interact. energy: -2.146 local terms energy: -286.723215 where: bonds (distance) C4'-P energy: -63.711 bonds (distance) P-C4' energy: -55.440 flat angles C4'-P-C4' energy: -52.026 flat angles P-C4'-P energy: -46.926 tors. eta vs tors. theta energy: -68.620 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: 3 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -802.910987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.910987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.910987 (E_RNA) where: Base-Base interactions energy: -528.585 where: short stacking energy: -221.372 Base-Backbone interact. energy: -0.733 local terms energy: -273.592518 where: bonds (distance) C4'-P energy: -60.284 bonds (distance) P-C4' energy: -54.420 flat angles C4'-P-C4' energy: -67.086 flat angles P-C4'-P energy: -42.858 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.000 (S_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: 415 Temperature: 1.150000 Total energy: -694.428512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.428512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.428512 (E_RNA) where: Base-Base interactions energy: -445.674 where: short stacking energy: -201.407 Base-Backbone interact. energy: 1.106 local terms energy: -249.859755 where: bonds (distance) C4'-P energy: -52.036 bonds (distance) P-C4' energy: -56.083 flat angles C4'-P-C4' energy: -58.565 flat angles P-C4'-P energy: -43.936 tors. eta vs tors. theta energy: -39.239 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: 7, replica: 5 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -662.795496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.795496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.795496 (E_RNA) where: Base-Base interactions energy: -429.125 where: short stacking energy: -171.996 Base-Backbone interact. energy: -0.743 local terms energy: -232.927768 where: bonds (distance) C4'-P energy: -41.602 bonds (distance) P-C4' energy: -59.235 flat angles C4'-P-C4' energy: -50.952 flat angles P-C4'-P energy: -39.253 tors. eta vs tors. theta energy: -41.885 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: 8, replica: 4 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -513.372530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.372530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.372530 (E_RNA) where: Base-Base interactions energy: -294.468 where: short stacking energy: -141.087 Base-Backbone interact. energy: -0.861 local terms energy: -218.043271 where: bonds (distance) C4'-P energy: -61.822 bonds (distance) P-C4' energy: -50.906 flat angles C4'-P-C4' energy: -63.888 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -14.750 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: 9, replica: 7 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -390.380591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.380591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.380591 (E_RNA) where: Base-Base interactions energy: -192.974 where: short stacking energy: -113.488 Base-Backbone interact. energy: -1.150 local terms energy: -196.256564 where: bonds (distance) C4'-P energy: -60.604 bonds (distance) P-C4' energy: -50.670 flat angles C4'-P-C4' energy: -44.876 flat angles P-C4'-P energy: -35.781 tors. eta vs tors. theta energy: -4.326 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: 2 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -362.354787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.354787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.354787 (E_RNA) where: Base-Base interactions energy: -178.530 where: short stacking energy: -114.460 Base-Backbone interact. energy: -1.226 local terms energy: -182.599337 where: bonds (distance) C4'-P energy: -41.068 bonds (distance) P-C4' energy: -42.755 flat angles C4'-P-C4' energy: -52.324 flat angles P-C4'-P energy: -33.361 tors. eta vs tors. theta energy: -13.092 Dist. restrs. and SS energy: 0.000 (S_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: 416 Temperature: 0.900000 Total energy: -998.817100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.817100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.817100 (E_RNA) where: Base-Base interactions energy: -671.558 where: short stacking energy: -314.404 Base-Backbone interact. energy: -0.850 local terms energy: -326.408781 where: bonds (distance) C4'-P energy: -55.943 bonds (distance) P-C4' energy: -62.001 flat angles C4'-P-C4' energy: -64.540 flat angles P-C4'-P energy: -48.571 tors. eta vs tors. theta energy: -95.354 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: 2, replica: 9 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -983.041046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.041046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.041046 (E_RNA) where: Base-Base interactions energy: -684.822 where: short stacking energy: -288.300 Base-Backbone interact. energy: -0.658 local terms energy: -297.561013 where: bonds (distance) C4'-P energy: -51.740 bonds (distance) P-C4' energy: -55.847 flat angles C4'-P-C4' energy: -57.760 flat angles P-C4'-P energy: -48.743 tors. eta vs tors. theta energy: -83.470 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: 3, replica: 1 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -938.395243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.395243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.395243 (E_RNA) where: Base-Base interactions energy: -626.050 where: short stacking energy: -283.633 Base-Backbone interact. energy: -1.936 local terms energy: -310.409219 where: bonds (distance) C4'-P energy: -59.555 bonds (distance) P-C4' energy: -62.060 flat angles C4'-P-C4' energy: -67.346 flat angles P-C4'-P energy: -36.536 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: 8 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -897.153992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.153992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.153992 (E_RNA) where: Base-Base interactions energy: -619.238 where: short stacking energy: -261.971 Base-Backbone interact. energy: -1.368 local terms energy: -276.548163 where: bonds (distance) C4'-P energy: -53.486 bonds (distance) P-C4' energy: -48.735 flat angles C4'-P-C4' energy: -65.464 flat angles P-C4'-P energy: -35.054 tors. eta vs tors. theta energy: -73.809 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: 5, replica: 3 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -806.365657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.365657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.365657 (E_RNA) where: Base-Base interactions energy: -540.911 where: short stacking energy: -246.270 Base-Backbone interact. energy: -0.476 local terms energy: -264.978472 where: bonds (distance) C4'-P energy: -42.133 bonds (distance) P-C4' energy: -53.033 flat angles C4'-P-C4' energy: -71.288 flat angles P-C4'-P energy: -45.852 tors. eta vs tors. theta energy: -52.672 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: 6, replica: 10 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -661.125167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.125167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.125167 (E_RNA) where: Base-Base interactions energy: -403.683 where: short stacking energy: -201.809 Base-Backbone interact. energy: 1.235 local terms energy: -258.677931 where: bonds (distance) C4'-P energy: -59.481 bonds (distance) P-C4' energy: -56.712 flat angles C4'-P-C4' energy: -64.944 flat angles P-C4'-P energy: -40.047 tors. eta vs tors. theta energy: -37.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -647.593989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.593989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.593989 (E_RNA) where: Base-Base interactions energy: -419.866 where: short stacking energy: -173.260 Base-Backbone interact. energy: -1.092 local terms energy: -226.636431 where: bonds (distance) C4'-P energy: -51.426 bonds (distance) P-C4' energy: -55.099 flat angles C4'-P-C4' energy: -49.304 flat angles P-C4'-P energy: -39.084 tors. eta vs tors. theta energy: -31.724 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: 8, replica: 4 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -507.999930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.999930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.999930 (E_RNA) where: Base-Base interactions energy: -307.035 where: short stacking energy: -143.994 Base-Backbone interact. energy: -1.680 local terms energy: -199.284335 where: bonds (distance) C4'-P energy: -52.822 bonds (distance) P-C4' energy: -50.230 flat angles C4'-P-C4' energy: -46.497 flat angles P-C4'-P energy: -35.744 tors. eta vs tors. theta energy: -13.991 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: 9, replica: 2 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -351.348253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.348253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.348253 (E_RNA) where: Base-Base interactions energy: -170.012 where: short stacking energy: -106.856 Base-Backbone interact. energy: 1.140 local terms energy: -182.476340 where: bonds (distance) C4'-P energy: -57.531 bonds (distance) P-C4' energy: -55.453 flat angles C4'-P-C4' energy: -42.390 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -2.993 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: 10, replica: 7 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -359.976082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.976082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.976082 (E_RNA) where: Base-Base interactions energy: -181.762 where: short stacking energy: -89.245 Base-Backbone interact. energy: 2.005 local terms energy: -180.219968 where: bonds (distance) C4'-P energy: -53.140 bonds (distance) P-C4' energy: -41.777 flat angles C4'-P-C4' energy: -46.391 flat angles P-C4'-P energy: -34.544 tors. eta vs tors. theta energy: -4.368 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: 1, replica: 6 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -988.994237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.994237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.994237 (E_RNA) where: Base-Base interactions energy: -654.193 where: short stacking energy: -289.677 Base-Backbone interact. energy: -0.453 local terms energy: -334.348009 where: bonds (distance) C4'-P energy: -63.926 bonds (distance) P-C4' energy: -69.458 flat angles C4'-P-C4' energy: -66.261 flat angles P-C4'-P energy: -47.676 tors. eta vs tors. theta energy: -87.028 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: 9 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -982.528374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.528374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.528374 (E_RNA) where: Base-Base interactions energy: -662.554 where: short stacking energy: -276.761 Base-Backbone interact. energy: -0.662 local terms energy: -319.312393 where: bonds (distance) C4'-P energy: -58.634 bonds (distance) P-C4' energy: -68.730 flat angles C4'-P-C4' energy: -70.698 flat angles P-C4'-P energy: -41.250 tors. eta vs tors. theta energy: -80.000 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: 1 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -917.861930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.861930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.861930 (E_RNA) where: Base-Base interactions energy: -625.008 where: short stacking energy: -269.359 Base-Backbone interact. energy: -1.327 local terms energy: -291.526256 where: bonds (distance) C4'-P energy: -47.362 bonds (distance) P-C4' energy: -51.384 flat angles C4'-P-C4' energy: -64.081 flat angles P-C4'-P energy: -44.854 tors. eta vs tors. theta energy: -83.845 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: 4, replica: 8 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -914.331974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.331974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.331974 (E_RNA) where: Base-Base interactions energy: -622.201 where: short stacking energy: -246.932 Base-Backbone interact. energy: -1.226 local terms energy: -290.904616 where: bonds (distance) C4'-P energy: -58.062 bonds (distance) P-C4' energy: -57.624 flat angles C4'-P-C4' energy: -65.392 flat angles P-C4'-P energy: -46.818 tors. eta vs tors. theta energy: -63.008 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: 5, replica: 3 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -764.583472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.583472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.583472 (E_RNA) where: Base-Base interactions energy: -501.911 where: short stacking energy: -228.860 Base-Backbone interact. energy: -1.258 local terms energy: -261.414356 where: bonds (distance) C4'-P energy: -50.893 bonds (distance) P-C4' energy: -62.488 flat angles C4'-P-C4' energy: -57.926 flat angles P-C4'-P energy: -33.306 tors. eta vs tors. theta energy: -56.801 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: 6, replica: 10 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -713.821776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.821776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.821776 (E_RNA) where: Base-Base interactions energy: -472.743 where: short stacking energy: -204.815 Base-Backbone interact. energy: -0.291 local terms energy: -240.787833 where: bonds (distance) C4'-P energy: -51.580 bonds (distance) P-C4' energy: -41.783 flat angles C4'-P-C4' energy: -62.731 flat angles P-C4'-P energy: -42.954 tors. eta vs tors. theta energy: -41.741 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: 7, replica: 5 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -700.651599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.651599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.651599 (E_RNA) where: Base-Base interactions energy: -449.892 where: short stacking energy: -187.562 Base-Backbone interact. energy: -2.719 local terms energy: -248.041029 where: bonds (distance) C4'-P energy: -57.419 bonds (distance) P-C4' energy: -59.343 flat angles C4'-P-C4' energy: -56.852 flat angles P-C4'-P energy: -29.957 tors. eta vs tors. theta energy: -44.470 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: 4 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -562.699920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.699920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.699920 (E_RNA) where: Base-Base interactions energy: -329.123 where: short stacking energy: -171.786 Base-Backbone interact. energy: -0.212 local terms energy: -233.364973 where: bonds (distance) C4'-P energy: -57.884 bonds (distance) P-C4' energy: -58.025 flat angles C4'-P-C4' energy: -54.180 flat angles P-C4'-P energy: -39.383 tors. eta vs tors. theta energy: -23.893 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: 9, replica: 2 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -358.024186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.024186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.024186 (E_RNA) where: Base-Base interactions energy: -180.856 where: short stacking energy: -96.071 Base-Backbone interact. energy: -0.701 local terms energy: -176.467018 where: bonds (distance) C4'-P energy: -49.313 bonds (distance) P-C4' energy: -46.073 flat angles C4'-P-C4' energy: -41.976 flat angles P-C4'-P energy: -40.079 tors. eta vs tors. theta energy: 0.973 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: 10, replica: 7 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -351.047129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.047129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.047129 (E_RNA) where: Base-Base interactions energy: -178.889 where: short stacking energy: -110.649 Base-Backbone interact. energy: 0.488 local terms energy: -172.645355 where: bonds (distance) C4'-P energy: -44.748 bonds (distance) P-C4' energy: -52.914 flat angles C4'-P-C4' energy: -40.792 flat angles P-C4'-P energy: -26.820 tors. eta vs tors. theta energy: -7.371 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: 1, replica: 6 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1004.338352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.338352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.338352 (E_RNA) where: Base-Base interactions energy: -669.910 where: short stacking energy: -307.888 Base-Backbone interact. energy: 1.646 local terms energy: -336.074462 where: bonds (distance) C4'-P energy: -57.651 bonds (distance) P-C4' energy: -67.209 flat angles C4'-P-C4' energy: -71.019 flat angles P-C4'-P energy: -43.269 tors. eta vs tors. theta energy: -96.927 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: 2, replica: 9 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -950.558494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.558494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.558494 (E_RNA) where: Base-Base interactions energy: -644.998 where: short stacking energy: -262.473 Base-Backbone interact. energy: -2.442 local terms energy: -303.118383 where: bonds (distance) C4'-P energy: -65.166 bonds (distance) P-C4' energy: -62.091 flat angles C4'-P-C4' energy: -62.301 flat angles P-C4'-P energy: -42.826 tors. eta vs tors. theta energy: -70.735 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: 1 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -930.136442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.136442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.136442 (E_RNA) where: Base-Base interactions energy: -629.424 where: short stacking energy: -273.343 Base-Backbone interact. energy: -1.156 local terms energy: -299.557090 where: bonds (distance) C4'-P energy: -54.666 bonds (distance) P-C4' energy: -54.258 flat angles C4'-P-C4' energy: -63.835 flat angles P-C4'-P energy: -43.248 tors. eta vs tors. theta energy: -83.551 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: 4, replica: 8 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -908.603214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.603214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.603214 (E_RNA) where: Base-Base interactions energy: -625.748 where: short stacking energy: -265.394 Base-Backbone interact. energy: -1.192 local terms energy: -281.663568 where: bonds (distance) C4'-P energy: -51.677 bonds (distance) P-C4' energy: -53.143 flat angles C4'-P-C4' energy: -57.285 flat angles P-C4'-P energy: -44.520 tors. eta vs tors. theta energy: -75.038 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: 5, replica: 3 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -726.709355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.709355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.709355 (E_RNA) where: Base-Base interactions energy: -470.058 where: short stacking energy: -207.859 Base-Backbone interact. energy: -0.236 local terms energy: -256.414668 where: bonds (distance) C4'-P energy: -55.562 bonds (distance) P-C4' energy: -61.039 flat angles C4'-P-C4' energy: -51.494 flat angles P-C4'-P energy: -37.829 tors. eta vs tors. theta energy: -50.491 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: 10 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -648.366073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.366073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.366073 (E_RNA) where: Base-Base interactions energy: -426.931 where: short stacking energy: -185.746 Base-Backbone interact. energy: 0.394 local terms energy: -221.829077 where: bonds (distance) C4'-P energy: -43.209 bonds (distance) P-C4' energy: -49.223 flat angles C4'-P-C4' energy: -54.862 flat angles P-C4'-P energy: -44.290 tors. eta vs tors. theta energy: -30.245 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: 5 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -740.748332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.748332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.748332 (E_RNA) where: Base-Base interactions energy: -501.413 where: short stacking energy: -209.666 Base-Backbone interact. energy: 1.143 local terms energy: -240.477795 where: bonds (distance) C4'-P energy: -49.728 bonds (distance) P-C4' energy: -44.823 flat angles C4'-P-C4' energy: -57.261 flat angles P-C4'-P energy: -43.990 tors. eta vs tors. theta energy: -44.675 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: 8, replica: 4 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -585.143540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.143540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.143540 (E_RNA) where: Base-Base interactions energy: -355.117 where: short stacking energy: -184.666 Base-Backbone interact. energy: -0.246 local terms energy: -229.780851 where: bonds (distance) C4'-P energy: -52.520 bonds (distance) P-C4' energy: -48.439 flat angles C4'-P-C4' energy: -61.231 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -42.652 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: 9, replica: 2 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -352.690392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.690392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.690392 (E_RNA) where: Base-Base interactions energy: -183.134 where: short stacking energy: -129.964 Base-Backbone interact. energy: -0.103 local terms energy: -169.452948 where: bonds (distance) C4'-P energy: -36.430 bonds (distance) P-C4' energy: -48.153 flat angles C4'-P-C4' energy: -53.469 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -8.462 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: 10, replica: 7 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -266.864399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.864399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.864399 (E_RNA) where: Base-Base interactions energy: -95.637 where: short stacking energy: -80.996 Base-Backbone interact. energy: -3.207 local terms energy: -168.020636 where: bonds (distance) C4'-P energy: -36.342 bonds (distance) P-C4' energy: -58.967 flat angles C4'-P-C4' energy: -44.876 flat angles P-C4'-P energy: -30.493 tors. eta vs tors. theta energy: 2.657 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: 1, replica: 6 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -1015.160394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.160394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.160394 (E_RNA) where: Base-Base interactions energy: -689.019 where: short stacking energy: -313.314 Base-Backbone interact. energy: -0.355 local terms energy: -325.786785 where: bonds (distance) C4'-P energy: -62.563 bonds (distance) P-C4' energy: -60.978 flat angles C4'-P-C4' energy: -64.888 flat angles P-C4'-P energy: -41.735 tors. eta vs tors. theta energy: -95.623 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: 9 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -982.805468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.805468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.805468 (E_RNA) where: Base-Base interactions energy: -651.465 where: short stacking energy: -280.687 Base-Backbone interact. energy: -1.517 local terms energy: -329.823042 where: bonds (distance) C4'-P energy: -68.749 bonds (distance) P-C4' energy: -63.735 flat angles C4'-P-C4' energy: -72.608 flat angles P-C4'-P energy: -50.140 tors. eta vs tors. theta energy: -74.591 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: 3, replica: 1 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -926.018239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.018239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.018239 (E_RNA) where: Base-Base interactions energy: -629.079 where: short stacking energy: -263.382 Base-Backbone interact. energy: -0.508 local terms energy: -296.431018 where: bonds (distance) C4'-P energy: -58.226 bonds (distance) P-C4' energy: -52.449 flat angles C4'-P-C4' energy: -69.767 flat angles P-C4'-P energy: -39.182 tors. eta vs tors. theta energy: -76.808 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: 8 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -907.789596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.789596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.789596 (E_RNA) where: Base-Base interactions energy: -634.386 where: short stacking energy: -241.177 Base-Backbone interact. energy: -0.779 local terms energy: -272.625453 where: bonds (distance) C4'-P energy: -56.578 bonds (distance) P-C4' energy: -60.482 flat angles C4'-P-C4' energy: -54.128 flat angles P-C4'-P energy: -42.098 tors. eta vs tors. theta energy: -59.340 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: 3 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -733.732089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.732089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.732089 (E_RNA) where: Base-Base interactions energy: -469.926 where: short stacking energy: -237.440 Base-Backbone interact. energy: -0.144 local terms energy: -263.661597 where: bonds (distance) C4'-P energy: -61.867 bonds (distance) P-C4' energy: -54.281 flat angles C4'-P-C4' energy: -55.179 flat angles P-C4'-P energy: -37.176 tors. eta vs tors. theta energy: -55.159 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: 5 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -718.480862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.480862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.480862 (E_RNA) where: Base-Base interactions energy: -465.459 where: short stacking energy: -208.845 Base-Backbone interact. energy: 0.049 local terms energy: -253.070511 where: bonds (distance) C4'-P energy: -59.429 bonds (distance) P-C4' energy: -55.261 flat angles C4'-P-C4' energy: -53.587 flat angles P-C4'-P energy: -31.213 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: 7, replica: 10 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -640.471150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.471150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.471150 (E_RNA) where: Base-Base interactions energy: -413.461 where: short stacking energy: -183.207 Base-Backbone interact. energy: -1.573 local terms energy: -225.437857 where: bonds (distance) C4'-P energy: -53.362 bonds (distance) P-C4' energy: -58.470 flat angles C4'-P-C4' energy: -51.471 flat angles P-C4'-P energy: -35.285 tors. eta vs tors. theta energy: -26.850 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: 8, replica: 4 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -588.995023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.995023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.995023 (E_RNA) where: Base-Base interactions energy: -371.250 where: short stacking energy: -175.289 Base-Backbone interact. energy: -0.409 local terms energy: -217.335700 where: bonds (distance) C4'-P energy: -56.374 bonds (distance) P-C4' energy: -56.144 flat angles C4'-P-C4' energy: -44.297 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -36.756 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: 9, replica: 2 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -331.350020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.350020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.350020 (E_RNA) where: Base-Base interactions energy: -155.945 where: short stacking energy: -105.989 Base-Backbone interact. energy: 0.623 local terms energy: -176.027803 where: bonds (distance) C4'-P energy: -49.506 bonds (distance) P-C4' energy: -54.874 flat angles C4'-P-C4' energy: -50.775 flat angles P-C4'-P energy: -29.259 tors. eta vs tors. theta energy: 8.387 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: 10, replica: 7 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -254.228393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.228393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.228393 (E_RNA) where: Base-Base interactions energy: -84.960 where: short stacking energy: -61.224 Base-Backbone interact. energy: 0.369 local terms energy: -169.637118 where: bonds (distance) C4'-P energy: -40.354 bonds (distance) P-C4' energy: -67.549 flat angles C4'-P-C4' energy: -52.020 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: 14.329 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: 6 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1006.331511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.331511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.331511 (E_RNA) where: Base-Base interactions energy: -689.455 where: short stacking energy: -313.254 Base-Backbone interact. energy: -0.925 local terms energy: -315.951766 where: bonds (distance) C4'-P energy: -63.183 bonds (distance) P-C4' energy: -55.658 flat angles C4'-P-C4' energy: -66.101 flat angles P-C4'-P energy: -35.183 tors. eta vs tors. theta energy: -95.827 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: 2, replica: 9 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -970.950327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.950327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.950327 (E_RNA) where: Base-Base interactions energy: -657.179 where: short stacking energy: -278.943 Base-Backbone interact. energy: -1.793 local terms energy: -311.978618 where: bonds (distance) C4'-P energy: -57.015 bonds (distance) P-C4' energy: -67.335 flat angles C4'-P-C4' energy: -69.874 flat angles P-C4'-P energy: -37.517 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: 3, replica: 8 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -951.216104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.216104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.216104 (E_RNA) where: Base-Base interactions energy: -655.998 where: short stacking energy: -245.170 Base-Backbone interact. energy: -1.892 local terms energy: -293.325758 where: bonds (distance) C4'-P energy: -61.298 bonds (distance) P-C4' energy: -57.158 flat angles C4'-P-C4' energy: -64.684 flat angles P-C4'-P energy: -40.567 tors. eta vs tors. theta energy: -69.619 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: 4, replica: 1 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -918.279803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.279803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.279803 (E_RNA) where: Base-Base interactions energy: -631.978 where: short stacking energy: -260.306 Base-Backbone interact. energy: -0.385 local terms energy: -285.917752 where: bonds (distance) C4'-P energy: -53.100 bonds (distance) P-C4' energy: -49.374 flat angles C4'-P-C4' energy: -68.618 flat angles P-C4'-P energy: -36.471 tors. eta vs tors. theta energy: -78.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -753.007323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.007323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.007323 (E_RNA) where: Base-Base interactions energy: -479.798 where: short stacking energy: -230.379 Base-Backbone interact. energy: -2.547 local terms energy: -270.662953 where: bonds (distance) C4'-P energy: -46.658 bonds (distance) P-C4' energy: -60.809 flat angles C4'-P-C4' energy: -64.961 flat angles P-C4'-P energy: -38.453 tors. eta vs tors. theta energy: -59.782 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: 5 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -710.526015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.526015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.526015 (E_RNA) where: Base-Base interactions energy: -467.760 where: short stacking energy: -199.461 Base-Backbone interact. energy: -2.365 local terms energy: -240.401391 where: bonds (distance) C4'-P energy: -51.397 bonds (distance) P-C4' energy: -51.413 flat angles C4'-P-C4' energy: -55.160 flat angles P-C4'-P energy: -40.295 tors. eta vs tors. theta energy: -42.137 Dist. restrs. and SS energy: 0.000 (S_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: 420 Temperature: 1.200000 Total energy: -617.366545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.366545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.366545 (E_RNA) where: Base-Base interactions energy: -386.836 where: short stacking energy: -187.635 Base-Backbone interact. energy: -2.937 local terms energy: -227.593691 where: bonds (distance) C4'-P energy: -46.523 bonds (distance) P-C4' energy: -51.319 flat angles C4'-P-C4' energy: -55.485 flat angles P-C4'-P energy: -36.386 tors. eta vs tors. theta energy: -37.881 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: 4 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -513.618442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.618442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.618442 (E_RNA) where: Base-Base interactions energy: -318.264 where: short stacking energy: -158.584 Base-Backbone interact. energy: -0.163 local terms energy: -195.191669 where: bonds (distance) C4'-P energy: -44.544 bonds (distance) P-C4' energy: -52.628 flat angles C4'-P-C4' energy: -36.185 flat angles P-C4'-P energy: -29.774 tors. eta vs tors. theta energy: -32.061 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: 9, replica: 2 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -337.319746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.319746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.319746 (E_RNA) where: Base-Base interactions energy: -162.105 where: short stacking energy: -108.964 Base-Backbone interact. energy: 3.837 local terms energy: -179.052485 where: bonds (distance) C4'-P energy: -44.484 bonds (distance) P-C4' energy: -59.208 flat angles C4'-P-C4' energy: -41.321 flat angles P-C4'-P energy: -27.262 tors. eta vs tors. theta energy: -6.777 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: 7 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -260.222424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.222424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.222424 (E_RNA) where: Base-Base interactions energy: -101.844 where: short stacking energy: -77.744 Base-Backbone interact. energy: -0.716 local terms energy: -157.663034 where: bonds (distance) C4'-P energy: -44.622 bonds (distance) P-C4' energy: -49.530 flat angles C4'-P-C4' energy: -51.392 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: 3.277 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: 1, replica: 6 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -1014.266801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.266801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.266801 (E_RNA) where: Base-Base interactions energy: -673.651 where: short stacking energy: -321.759 Base-Backbone interact. energy: -0.786 local terms energy: -339.830175 where: bonds (distance) C4'-P energy: -55.510 bonds (distance) P-C4' energy: -60.380 flat angles C4'-P-C4' energy: -71.763 flat angles P-C4'-P energy: -54.820 tors. eta vs tors. theta energy: -97.357 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: 9 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -965.343405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.343405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.343405 (E_RNA) where: Base-Base interactions energy: -664.461 where: short stacking energy: -272.069 Base-Backbone interact. energy: 1.865 local terms energy: -302.748018 where: bonds (distance) C4'-P energy: -55.472 bonds (distance) P-C4' energy: -59.376 flat angles C4'-P-C4' energy: -66.017 flat angles P-C4'-P energy: -45.461 tors. eta vs tors. theta energy: -76.422 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: 3, replica: 8 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -952.780560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.780560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.780560 (E_RNA) where: Base-Base interactions energy: -652.094 where: short stacking energy: -269.745 Base-Backbone interact. energy: -0.383 local terms energy: -300.303900 where: bonds (distance) C4'-P energy: -47.888 bonds (distance) P-C4' energy: -61.962 flat angles C4'-P-C4' energy: -66.731 flat angles P-C4'-P energy: -48.237 tors. eta vs tors. theta energy: -75.486 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: 4, replica: 1 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -888.139683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.139683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.139683 (E_RNA) where: Base-Base interactions energy: -595.715 where: short stacking energy: -283.732 Base-Backbone interact. energy: -0.789 local terms energy: -291.636162 where: bonds (distance) C4'-P energy: -52.055 bonds (distance) P-C4' energy: -65.010 flat angles C4'-P-C4' energy: -58.243 flat angles P-C4'-P energy: -39.653 tors. eta vs tors. theta energy: -76.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -767.400044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.400044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.400044 (E_RNA) where: Base-Base interactions energy: -507.952 where: short stacking energy: -218.031 Base-Backbone interact. energy: -2.592 local terms energy: -256.855287 where: bonds (distance) C4'-P energy: -57.948 bonds (distance) P-C4' energy: -54.825 flat angles C4'-P-C4' energy: -52.621 flat angles P-C4'-P energy: -42.913 tors. eta vs tors. theta energy: -48.548 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: 6, replica: 5 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -701.788637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.788637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.788637 (E_RNA) where: Base-Base interactions energy: -460.546 where: short stacking energy: -197.326 Base-Backbone interact. energy: -1.431 local terms energy: -239.812240 where: bonds (distance) C4'-P energy: -52.281 bonds (distance) P-C4' energy: -61.210 flat angles C4'-P-C4' energy: -51.830 flat angles P-C4'-P energy: -29.370 tors. eta vs tors. theta energy: -45.122 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: 7, replica: 10 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -617.919797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.919797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.919797 (E_RNA) where: Base-Base interactions energy: -399.741 where: short stacking energy: -199.192 Base-Backbone interact. energy: 0.952 local terms energy: -219.131357 where: bonds (distance) C4'-P energy: -37.328 bonds (distance) P-C4' energy: -48.008 flat angles C4'-P-C4' energy: -62.123 flat angles P-C4'-P energy: -33.631 tors. eta vs tors. theta energy: -38.041 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: 8, replica: 4 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -526.260877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.260877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.260877 (E_RNA) where: Base-Base interactions energy: -329.705 where: short stacking energy: -166.379 Base-Backbone interact. energy: -1.628 local terms energy: -194.927857 where: bonds (distance) C4'-P energy: -47.466 bonds (distance) P-C4' energy: -51.409 flat angles C4'-P-C4' energy: -44.941 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -26.921 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: 2 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -335.357651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.357651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.357651 (E_RNA) where: Base-Base interactions energy: -152.985 where: short stacking energy: -104.722 Base-Backbone interact. energy: -0.728 local terms energy: -181.644893 where: bonds (distance) C4'-P energy: -42.581 bonds (distance) P-C4' energy: -52.676 flat angles C4'-P-C4' energy: -48.818 flat angles P-C4'-P energy: -35.627 tors. eta vs tors. theta energy: -1.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -265.190541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.190541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.190541 (E_RNA) where: Base-Base interactions energy: -99.870 where: short stacking energy: -82.149 Base-Backbone interact. energy: 0.756 local terms energy: -166.076352 where: bonds (distance) C4'-P energy: -50.282 bonds (distance) P-C4' energy: -54.262 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -33.321 tors. eta vs tors. theta energy: 6.720 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: 1, replica: 6 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -1006.802736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.802736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.802736 (E_RNA) where: Base-Base interactions energy: -676.866 where: short stacking energy: -307.798 Base-Backbone interact. energy: -0.251 local terms energy: -329.685824 where: bonds (distance) C4'-P energy: -60.348 bonds (distance) P-C4' energy: -59.957 flat angles C4'-P-C4' energy: -71.188 flat angles P-C4'-P energy: -41.120 tors. eta vs tors. theta energy: -97.073 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: 9 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -940.739573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.739573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.739573 (E_RNA) where: Base-Base interactions energy: -639.072 where: short stacking energy: -273.880 Base-Backbone interact. energy: -2.262 local terms energy: -299.405954 where: bonds (distance) C4'-P energy: -60.416 bonds (distance) P-C4' energy: -72.097 flat angles C4'-P-C4' energy: -55.603 flat angles P-C4'-P energy: -43.403 tors. eta vs tors. theta energy: -67.887 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: 3, replica: 8 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -954.542665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.542665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.542665 (E_RNA) where: Base-Base interactions energy: -647.416 where: short stacking energy: -268.270 Base-Backbone interact. energy: -0.514 local terms energy: -306.612410 where: bonds (distance) C4'-P energy: -56.820 bonds (distance) P-C4' energy: -67.158 flat angles C4'-P-C4' energy: -67.724 flat angles P-C4'-P energy: -39.294 tors. eta vs tors. theta energy: -75.616 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: 4, replica: 1 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -905.019940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.019940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.019940 (E_RNA) where: Base-Base interactions energy: -579.084 where: short stacking energy: -270.882 Base-Backbone interact. energy: -0.820 local terms energy: -325.115701 where: bonds (distance) C4'-P energy: -50.902 bonds (distance) P-C4' energy: -69.014 flat angles C4'-P-C4' energy: -74.826 flat angles P-C4'-P energy: -41.752 tors. eta vs tors. theta energy: -88.622 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: 5, replica: 3 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -795.378926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.378926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.378926 (E_RNA) where: Base-Base interactions energy: -527.361 where: short stacking energy: -229.808 Base-Backbone interact. energy: -0.918 local terms energy: -267.100298 where: bonds (distance) C4'-P energy: -54.858 bonds (distance) P-C4' energy: -48.311 flat angles C4'-P-C4' energy: -61.569 flat angles P-C4'-P energy: -46.679 tors. eta vs tors. theta energy: -55.684 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: 5 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -723.722373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.722373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.722373 (E_RNA) where: Base-Base interactions energy: -473.649 where: short stacking energy: -214.546 Base-Backbone interact. energy: -2.470 local terms energy: -247.603917 where: bonds (distance) C4'-P energy: -55.045 bonds (distance) P-C4' energy: -56.722 flat angles C4'-P-C4' energy: -56.722 flat angles P-C4'-P energy: -31.673 tors. eta vs tors. theta energy: -47.441 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: 7, replica: 4 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -536.701709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.701709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.701709 (E_RNA) where: Base-Base interactions energy: -320.665 where: short stacking energy: -168.469 Base-Backbone interact. energy: -1.025 local terms energy: -215.010768 where: bonds (distance) C4'-P energy: -43.672 bonds (distance) P-C4' energy: -58.508 flat angles C4'-P-C4' energy: -52.307 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -35.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -546.458289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.458289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.458289 (E_RNA) where: Base-Base interactions energy: -327.052 where: short stacking energy: -152.540 Base-Backbone interact. energy: -0.820 local terms energy: -218.586544 where: bonds (distance) C4'-P energy: -58.180 bonds (distance) P-C4' energy: -57.711 flat angles C4'-P-C4' energy: -52.177 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -24.207 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: 9, replica: 2 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -308.000554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.000554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.000554 (E_RNA) where: Base-Base interactions energy: -132.261 where: short stacking energy: -83.888 Base-Backbone interact. energy: -1.378 local terms energy: -174.360828 where: bonds (distance) C4'-P energy: -53.210 bonds (distance) P-C4' energy: -54.231 flat angles C4'-P-C4' energy: -39.435 flat angles P-C4'-P energy: -30.482 tors. eta vs tors. theta energy: 2.997 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: 10, replica: 7 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -257.369958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.369958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.369958 (E_RNA) where: Base-Base interactions energy: -106.863 where: short stacking energy: -64.604 Base-Backbone interact. energy: 2.542 local terms energy: -153.048021 where: bonds (distance) C4'-P energy: -42.550 bonds (distance) P-C4' energy: -55.372 flat angles C4'-P-C4' energy: -45.752 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: 14.255 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: 1, replica: 6 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -985.395585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.395585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.395585 (E_RNA) where: Base-Base interactions energy: -655.467 where: short stacking energy: -303.941 Base-Backbone interact. energy: 0.667 local terms energy: -330.595285 where: bonds (distance) C4'-P energy: -64.900 bonds (distance) P-C4' energy: -59.012 flat angles C4'-P-C4' energy: -69.892 flat angles P-C4'-P energy: -47.974 tors. eta vs tors. theta energy: -88.817 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: 2, replica: 9 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -981.338407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.338407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.338407 (E_RNA) where: Base-Base interactions energy: -671.326 where: short stacking energy: -283.103 Base-Backbone interact. energy: -3.658 local terms energy: -306.354251 where: bonds (distance) C4'-P energy: -50.286 bonds (distance) P-C4' energy: -63.254 flat angles C4'-P-C4' energy: -65.909 flat angles P-C4'-P energy: -43.442 tors. eta vs tors. theta energy: -83.464 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: 3, replica: 8 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -942.154928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.154928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.154928 (E_RNA) where: Base-Base interactions energy: -641.023 where: short stacking energy: -275.158 Base-Backbone interact. energy: 1.485 local terms energy: -302.616278 where: bonds (distance) C4'-P energy: -57.220 bonds (distance) P-C4' energy: -62.173 flat angles C4'-P-C4' energy: -60.673 flat angles P-C4'-P energy: -48.243 tors. eta vs tors. theta energy: -74.307 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: 423 Temperature: 1.050000 Total energy: -872.115164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.115164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.115164 (E_RNA) where: Base-Base interactions energy: -575.893 where: short stacking energy: -269.924 Base-Backbone interact. energy: -0.277 local terms energy: -295.945700 where: bonds (distance) C4'-P energy: -57.187 bonds (distance) P-C4' energy: -55.654 flat angles C4'-P-C4' energy: -65.813 flat angles P-C4'-P energy: -40.938 tors. eta vs tors. theta energy: -76.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -817.030590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.030590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.030590 (E_RNA) where: Base-Base interactions energy: -542.236 where: short stacking energy: -240.231 Base-Backbone interact. energy: -0.804 local terms energy: -273.990414 where: bonds (distance) C4'-P energy: -46.971 bonds (distance) P-C4' energy: -57.226 flat angles C4'-P-C4' energy: -59.969 flat angles P-C4'-P energy: -46.807 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: 5 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -675.266489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.266489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.266489 (E_RNA) where: Base-Base interactions energy: -425.362 where: short stacking energy: -211.342 Base-Backbone interact. energy: 0.525 local terms energy: -250.430228 where: bonds (distance) C4'-P energy: -63.688 bonds (distance) P-C4' energy: -48.876 flat angles C4'-P-C4' energy: -46.253 flat angles P-C4'-P energy: -35.362 tors. eta vs tors. theta energy: -56.251 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: 7, replica: 4 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -537.885708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.885708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.885708 (E_RNA) where: Base-Base interactions energy: -316.197 where: short stacking energy: -153.788 Base-Backbone interact. energy: -0.236 local terms energy: -221.452468 where: bonds (distance) C4'-P energy: -55.618 bonds (distance) P-C4' energy: -55.431 flat angles C4'-P-C4' energy: -49.949 flat angles P-C4'-P energy: -38.094 tors. eta vs tors. theta energy: -22.360 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: 8, replica: 10 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -518.445274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.445274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.445274 (E_RNA) where: Base-Base interactions energy: -314.678 where: short stacking energy: -138.563 Base-Backbone interact. energy: -1.983 local terms energy: -201.784578 where: bonds (distance) C4'-P energy: -52.336 bonds (distance) P-C4' energy: -50.074 flat angles C4'-P-C4' energy: -52.033 flat angles P-C4'-P energy: -35.137 tors. eta vs tors. theta energy: -12.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -294.656997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.656997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.656997 (E_RNA) where: Base-Base interactions energy: -118.570 where: short stacking energy: -76.876 Base-Backbone interact. energy: 2.744 local terms energy: -178.830833 where: bonds (distance) C4'-P energy: -50.470 bonds (distance) P-C4' energy: -52.745 flat angles C4'-P-C4' energy: -50.158 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: 0.498 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: 7 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -246.070279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.070279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.070279 (E_RNA) where: Base-Base interactions energy: -83.870 where: short stacking energy: -58.674 Base-Backbone interact. energy: -0.095 local terms energy: -162.105635 where: bonds (distance) C4'-P energy: -53.193 bonds (distance) P-C4' energy: -49.735 flat angles C4'-P-C4' energy: -53.231 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: 21.194 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: 1, replica: 9 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -988.055404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.055404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.055404 (E_RNA) where: Base-Base interactions energy: -695.423 where: short stacking energy: -269.503 Base-Backbone interact. energy: -1.437 local terms energy: -291.194878 where: bonds (distance) C4'-P energy: -59.499 bonds (distance) P-C4' energy: -62.760 flat angles C4'-P-C4' energy: -59.126 flat angles P-C4'-P energy: -47.259 tors. eta vs tors. theta energy: -62.551 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: 6 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -978.116189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.116189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.116189 (E_RNA) where: Base-Base interactions energy: -652.651 where: short stacking energy: -299.778 Base-Backbone interact. energy: -2.165 local terms energy: -323.300164 where: bonds (distance) C4'-P energy: -60.609 bonds (distance) P-C4' energy: -65.214 flat angles C4'-P-C4' energy: -66.245 flat angles P-C4'-P energy: -45.400 tors. eta vs tors. theta energy: -85.832 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: 3, replica: 8 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -975.556213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.556213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.556213 (E_RNA) where: Base-Base interactions energy: -675.717 where: short stacking energy: -275.218 Base-Backbone interact. energy: -0.480 local terms energy: -299.358991 where: bonds (distance) C4'-P energy: -57.668 bonds (distance) P-C4' energy: -44.978 flat angles C4'-P-C4' energy: -71.074 flat angles P-C4'-P energy: -50.254 tors. eta vs tors. theta energy: -75.385 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: 4, replica: 1 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -885.473676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.473676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.473676 (E_RNA) where: Base-Base interactions energy: -594.263 where: short stacking energy: -264.756 Base-Backbone interact. energy: -0.123 local terms energy: -291.086831 where: bonds (distance) C4'-P energy: -54.462 bonds (distance) P-C4' energy: -54.313 flat angles C4'-P-C4' energy: -62.132 flat angles P-C4'-P energy: -38.239 tors. eta vs tors. theta energy: -81.940 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: 5, replica: 3 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -811.007747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.007747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.007747 (E_RNA) where: Base-Base interactions energy: -543.207 where: short stacking energy: -231.580 Base-Backbone interact. energy: 0.440 local terms energy: -268.240434 where: bonds (distance) C4'-P energy: -48.792 bonds (distance) P-C4' energy: -59.613 flat angles C4'-P-C4' energy: -62.468 flat angles P-C4'-P energy: -45.652 tors. eta vs tors. theta energy: -51.716 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: 6, replica: 5 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -688.096359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.096359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.096359 (E_RNA) where: Base-Base interactions energy: -452.114 where: short stacking energy: -187.639 Base-Backbone interact. energy: -0.989 local terms energy: -234.993396 where: bonds (distance) C4'-P energy: -59.735 bonds (distance) P-C4' energy: -55.778 flat angles C4'-P-C4' energy: -53.409 flat angles P-C4'-P energy: -36.323 tors. eta vs tors. theta energy: -29.749 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: 7, replica: 10 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -571.775175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.775175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.775175 (E_RNA) where: Base-Base interactions energy: -358.836 where: short stacking energy: -148.371 Base-Backbone interact. energy: -1.555 local terms energy: -211.384582 where: bonds (distance) C4'-P energy: -56.442 bonds (distance) P-C4' energy: -52.706 flat angles C4'-P-C4' energy: -49.867 flat angles P-C4'-P energy: -30.492 tors. eta vs tors. theta energy: -21.877 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: 8, replica: 4 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -525.632199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.632199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.632199 (E_RNA) where: Base-Base interactions energy: -320.493 where: short stacking energy: -150.710 Base-Backbone interact. energy: -1.674 local terms energy: -203.464849 where: bonds (distance) C4'-P energy: -49.081 bonds (distance) P-C4' energy: -59.118 flat angles C4'-P-C4' energy: -52.351 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -19.896 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: 9, replica: 7 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -289.483358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.483358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.483358 (E_RNA) where: Base-Base interactions energy: -107.450 where: short stacking energy: -75.004 Base-Backbone interact. energy: 0.871 local terms energy: -182.904410 where: bonds (distance) C4'-P energy: -52.717 bonds (distance) P-C4' energy: -65.558 flat angles C4'-P-C4' energy: -39.199 flat angles P-C4'-P energy: -30.206 tors. eta vs tors. theta energy: 4.775 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: 10, replica: 2 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -263.915139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.915139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.915139 (E_RNA) where: Base-Base interactions energy: -91.982 where: short stacking energy: -84.759 Base-Backbone interact. energy: 0.100 local terms energy: -172.033344 where: bonds (distance) C4'-P energy: -48.413 bonds (distance) P-C4' energy: -54.212 flat angles C4'-P-C4' energy: -46.147 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -1.473 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: 9 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -1030.085868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.085868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.085868 (E_RNA) where: Base-Base interactions energy: -714.150 where: short stacking energy: -286.053 Base-Backbone interact. energy: -1.781 local terms energy: -314.155443 where: bonds (distance) C4'-P energy: -57.006 bonds (distance) P-C4' energy: -63.857 flat angles C4'-P-C4' energy: -70.910 flat angles P-C4'-P energy: -47.657 tors. eta vs tors. theta energy: -74.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -997.313073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.313073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.313073 (E_RNA) where: Base-Base interactions energy: -675.153 where: short stacking energy: -281.529 Base-Backbone interact. energy: -1.792 local terms energy: -320.367741 where: bonds (distance) C4'-P energy: -61.998 bonds (distance) P-C4' energy: -61.447 flat angles C4'-P-C4' energy: -70.448 flat angles P-C4'-P energy: -42.162 tors. eta vs tors. theta energy: -84.313 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: 3, replica: 6 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -946.670450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.670450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.670450 (E_RNA) where: Base-Base interactions energy: -621.481 where: short stacking energy: -283.464 Base-Backbone interact. energy: -0.860 local terms energy: -324.329240 where: bonds (distance) C4'-P energy: -59.575 bonds (distance) P-C4' energy: -63.649 flat angles C4'-P-C4' energy: -59.654 flat angles P-C4'-P energy: -49.744 tors. eta vs tors. theta energy: -91.708 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: 4, replica: 1 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -874.528127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.528127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.528127 (E_RNA) where: Base-Base interactions energy: -570.127 where: short stacking energy: -263.495 Base-Backbone interact. energy: -0.790 local terms energy: -303.610324 where: bonds (distance) C4'-P energy: -60.178 bonds (distance) P-C4' energy: -61.504 flat angles C4'-P-C4' energy: -72.675 flat angles P-C4'-P energy: -35.830 tors. eta vs tors. theta energy: -73.423 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: 5, replica: 3 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -817.457115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.457115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.457115 (E_RNA) where: Base-Base interactions energy: -553.693 where: short stacking energy: -234.681 Base-Backbone interact. energy: -1.435 local terms energy: -262.329011 where: bonds (distance) C4'-P energy: -54.985 bonds (distance) P-C4' energy: -47.076 flat angles C4'-P-C4' energy: -54.607 flat angles P-C4'-P energy: -41.581 tors. eta vs tors. theta energy: -64.079 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: 5 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -664.594090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.594090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.594090 (E_RNA) where: Base-Base interactions energy: -424.204 where: short stacking energy: -178.702 Base-Backbone interact. energy: -0.445 local terms energy: -239.945669 where: bonds (distance) C4'-P energy: -47.791 bonds (distance) P-C4' energy: -64.663 flat angles C4'-P-C4' energy: -56.420 flat angles P-C4'-P energy: -29.081 tors. eta vs tors. theta energy: -41.990 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: 7, replica: 10 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -557.012204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.012204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.012204 (E_RNA) where: Base-Base interactions energy: -350.072 where: short stacking energy: -162.755 Base-Backbone interact. energy: -1.886 local terms energy: -205.054062 where: bonds (distance) C4'-P energy: -47.954 bonds (distance) P-C4' energy: -52.715 flat angles C4'-P-C4' energy: -56.980 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -22.684 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: 425 Temperature: 1.250000 Total energy: -552.546685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.546685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.546685 (E_RNA) where: Base-Base interactions energy: -338.771 where: short stacking energy: -153.743 Base-Backbone interact. energy: 0.344 local terms energy: -214.119143 where: bonds (distance) C4'-P energy: -56.340 bonds (distance) P-C4' energy: -53.490 flat angles C4'-P-C4' energy: -46.028 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -34.910 Dist. restrs. and SS energy: 0.000 (S_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: 425 Temperature: 1.300000 Total energy: -285.155906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.155906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.155906 (E_RNA) where: Base-Base interactions energy: -127.352 where: short stacking energy: -94.738 Base-Backbone interact. energy: -1.252 local terms energy: -156.551199 where: bonds (distance) C4'-P energy: -51.008 bonds (distance) P-C4' energy: -53.220 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -32.573 tors. eta vs tors. theta energy: 6.411 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: 10, replica: 2 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -259.920017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.920017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.920017 (E_RNA) where: Base-Base interactions energy: -95.083 where: short stacking energy: -85.759 Base-Backbone interact. energy: -1.319 local terms energy: -163.517768 where: bonds (distance) C4'-P energy: -54.333 bonds (distance) P-C4' energy: -63.530 flat angles C4'-P-C4' energy: -36.287 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: 4.416 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: 1, replica: 9 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -1004.774369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.774369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.774369 (E_RNA) where: Base-Base interactions energy: -702.653 where: short stacking energy: -277.536 Base-Backbone interact. energy: -1.356 local terms energy: -300.765592 where: bonds (distance) C4'-P energy: -56.020 bonds (distance) P-C4' energy: -59.364 flat angles C4'-P-C4' energy: -67.553 flat angles P-C4'-P energy: -43.939 tors. eta vs tors. theta energy: -73.889 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: 2, replica: 8 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -982.883686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.883686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.883686 (E_RNA) where: Base-Base interactions energy: -687.764 where: short stacking energy: -261.648 Base-Backbone interact. energy: -2.659 local terms energy: -292.460642 where: bonds (distance) C4'-P energy: -54.890 bonds (distance) P-C4' energy: -63.335 flat angles C4'-P-C4' energy: -62.680 flat angles P-C4'-P energy: -40.606 tors. eta vs tors. theta energy: -70.949 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: 3, replica: 6 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -941.093877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.093877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.093877 (E_RNA) where: Base-Base interactions energy: -630.454 where: short stacking energy: -283.147 Base-Backbone interact. energy: -0.327 local terms energy: -310.313006 where: bonds (distance) C4'-P energy: -58.351 bonds (distance) P-C4' energy: -60.293 flat angles C4'-P-C4' energy: -69.433 flat angles P-C4'-P energy: -41.733 tors. eta vs tors. theta energy: -80.504 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: 426 Temperature: 1.050000 Total energy: -898.975339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.975339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.975339 (E_RNA) where: Base-Base interactions energy: -597.024 where: short stacking energy: -271.045 Base-Backbone interact. energy: -1.375 local terms energy: -300.576285 where: bonds (distance) C4'-P energy: -56.144 bonds (distance) P-C4' energy: -63.265 flat angles C4'-P-C4' energy: -67.730 flat angles P-C4'-P energy: -36.121 tors. eta vs tors. theta energy: -77.315 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: 5, replica: 3 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -833.089633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.089633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.089633 (E_RNA) where: Base-Base interactions energy: -558.135 where: short stacking energy: -240.184 Base-Backbone interact. energy: -1.802 local terms energy: -273.152553 where: bonds (distance) C4'-P energy: -51.873 bonds (distance) P-C4' energy: -52.163 flat angles C4'-P-C4' energy: -66.114 flat angles P-C4'-P energy: -38.770 tors. eta vs tors. theta energy: -64.233 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: 6, replica: 5 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -617.123654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.123654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.123654 (E_RNA) where: Base-Base interactions energy: -373.548 where: short stacking energy: -172.886 Base-Backbone interact. energy: 4.333 local terms energy: -247.908969 where: bonds (distance) C4'-P energy: -56.620 bonds (distance) P-C4' energy: -67.263 flat angles C4'-P-C4' energy: -52.156 flat angles P-C4'-P energy: -39.674 tors. eta vs tors. theta energy: -32.196 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: 7, replica: 10 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -543.481479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.481479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.481479 (E_RNA) where: Base-Base interactions energy: -334.482 where: short stacking energy: -156.822 Base-Backbone interact. energy: -0.248 local terms energy: -208.751021 where: bonds (distance) C4'-P energy: -46.602 bonds (distance) P-C4' energy: -48.473 flat angles C4'-P-C4' energy: -56.176 flat angles P-C4'-P energy: -33.690 tors. eta vs tors. theta energy: -23.809 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: 8, replica: 4 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -580.404414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.404414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.404414 (E_RNA) where: Base-Base interactions energy: -353.674 where: short stacking energy: -189.947 Base-Backbone interact. energy: -0.675 local terms energy: -226.055148 where: bonds (distance) C4'-P energy: -49.697 bonds (distance) P-C4' energy: -45.733 flat angles C4'-P-C4' energy: -50.394 flat angles P-C4'-P energy: -40.992 tors. eta vs tors. theta energy: -39.240 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: 9, replica: 2 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -260.359901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.359901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.359901 (E_RNA) where: Base-Base interactions energy: -90.347 where: short stacking energy: -67.522 Base-Backbone interact. energy: 2.911 local terms energy: -172.923693 where: bonds (distance) C4'-P energy: -58.508 bonds (distance) P-C4' energy: -55.503 flat angles C4'-P-C4' energy: -43.486 flat angles P-C4'-P energy: -27.888 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: 10, replica: 7 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -263.241983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.241983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.241983 (E_RNA) where: Base-Base interactions energy: -121.877 where: short stacking energy: -69.894 Base-Backbone interact. energy: -0.653 local terms energy: -140.711137 where: bonds (distance) C4'-P energy: -46.004 bonds (distance) P-C4' energy: -59.009 flat angles C4'-P-C4' energy: -35.251 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: 21.428 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: 9 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -1004.370912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.370912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.370912 (E_RNA) where: Base-Base interactions energy: -694.676 where: short stacking energy: -274.619 Base-Backbone interact. energy: -3.913 local terms energy: -305.781840 where: bonds (distance) C4'-P energy: -47.765 bonds (distance) P-C4' energy: -60.483 flat angles C4'-P-C4' energy: -68.749 flat angles P-C4'-P energy: -45.817 tors. eta vs tors. theta energy: -82.968 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: 427 Temperature: 0.950000 Total energy: -991.874286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.874286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.874286 (E_RNA) where: Base-Base interactions energy: -715.308 where: short stacking energy: -270.104 Base-Backbone interact. energy: 1.855 local terms energy: -278.421440 where: bonds (distance) C4'-P energy: -55.047 bonds (distance) P-C4' energy: -55.720 flat angles C4'-P-C4' energy: -63.993 flat angles P-C4'-P energy: -31.778 tors. eta vs tors. theta energy: -71.883 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: 6 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -919.138320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.138320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.138320 (E_RNA) where: Base-Base interactions energy: -619.462 where: short stacking energy: -265.952 Base-Backbone interact. energy: -1.736 local terms energy: -297.939899 where: bonds (distance) C4'-P energy: -50.657 bonds (distance) P-C4' energy: -50.194 flat angles C4'-P-C4' energy: -76.307 flat angles P-C4'-P energy: -46.647 tors. eta vs tors. theta energy: -74.134 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: 1 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -905.203562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.203562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.203562 (E_RNA) where: Base-Base interactions energy: -618.435 where: short stacking energy: -279.091 Base-Backbone interact. energy: -1.148 local terms energy: -285.620603 where: bonds (distance) C4'-P energy: -54.861 bonds (distance) P-C4' energy: -52.270 flat angles C4'-P-C4' energy: -56.028 flat angles P-C4'-P energy: -39.987 tors. eta vs tors. theta energy: -82.475 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: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -872.960429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.960429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.960429 (E_RNA) where: Base-Base interactions energy: -571.081 where: short stacking energy: -245.370 Base-Backbone interact. energy: -1.544 local terms energy: -300.335413 where: bonds (distance) C4'-P energy: -61.386 bonds (distance) P-C4' energy: -60.104 flat angles C4'-P-C4' energy: -65.577 flat angles P-C4'-P energy: -44.702 tors. eta vs tors. theta energy: -68.566 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: 6, replica: 5 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -624.407441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.407441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.407441 (E_RNA) where: Base-Base interactions energy: -373.723 where: short stacking energy: -206.167 Base-Backbone interact. energy: -1.108 local terms energy: -249.576658 where: bonds (distance) C4'-P energy: -51.784 bonds (distance) P-C4' energy: -56.699 flat angles C4'-P-C4' energy: -51.859 flat angles P-C4'-P energy: -37.330 tors. eta vs tors. theta energy: -51.905 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: 7, replica: 10 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -560.512763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.512763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.512763 (E_RNA) where: Base-Base interactions energy: -340.235 where: short stacking energy: -167.865 Base-Backbone interact. energy: -2.976 local terms energy: -217.301762 where: bonds (distance) C4'-P energy: -48.329 bonds (distance) P-C4' energy: -55.234 flat angles C4'-P-C4' energy: -43.375 flat angles P-C4'-P energy: -44.321 tors. eta vs tors. theta energy: -26.044 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: 427 Temperature: 1.250000 Total energy: -565.792322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.792322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.792322 (E_RNA) where: Base-Base interactions energy: -348.767 where: short stacking energy: -171.511 Base-Backbone interact. energy: -1.308 local terms energy: -215.717286 where: bonds (distance) C4'-P energy: -35.887 bonds (distance) P-C4' energy: -44.504 flat angles C4'-P-C4' energy: -57.258 flat angles P-C4'-P energy: -42.002 tors. eta vs tors. theta energy: -36.066 Dist. restrs. and SS energy: 0.000 (S_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: 427 Temperature: 1.300000 Total energy: -284.177891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.177891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.177891 (E_RNA) where: Base-Base interactions energy: -101.685 where: short stacking energy: -89.800 Base-Backbone interact. energy: 0.256 local terms energy: -182.748703 where: bonds (distance) C4'-P energy: -47.921 bonds (distance) P-C4' energy: -51.194 flat angles C4'-P-C4' energy: -47.261 flat angles P-C4'-P energy: -33.843 tors. eta vs tors. theta energy: -2.529 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: 10, replica: 7 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -284.549656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.549656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.549656 (E_RNA) where: Base-Base interactions energy: -125.440 where: short stacking energy: -88.352 Base-Backbone interact. energy: -1.123 local terms energy: -157.985981 where: bonds (distance) C4'-P energy: -45.819 bonds (distance) P-C4' energy: -56.517 flat angles C4'-P-C4' energy: -38.017 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: 2.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -1021.435150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.435150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.435150 (E_RNA) where: Base-Base interactions energy: -693.548 where: short stacking energy: -300.526 Base-Backbone interact. energy: -1.301 local terms energy: -326.585790 where: bonds (distance) C4'-P energy: -54.968 bonds (distance) P-C4' energy: -58.735 flat angles C4'-P-C4' energy: -73.166 flat angles P-C4'-P energy: -57.579 tors. eta vs tors. theta energy: -82.138 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: 9 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -958.995689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.995689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.995689 (E_RNA) where: Base-Base interactions energy: -665.337 where: short stacking energy: -253.729 Base-Backbone interact. energy: -0.942 local terms energy: -292.717376 where: bonds (distance) C4'-P energy: -53.694 bonds (distance) P-C4' energy: -64.117 flat angles C4'-P-C4' energy: -63.252 flat angles P-C4'-P energy: -42.757 tors. eta vs tors. theta energy: -68.898 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: 3, replica: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -940.354079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.354079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.354079 (E_RNA) where: Base-Base interactions energy: -631.600 where: short stacking energy: -281.978 Base-Backbone interact. energy: -0.100 local terms energy: -308.654252 where: bonds (distance) C4'-P energy: -65.483 bonds (distance) P-C4' energy: -62.971 flat angles C4'-P-C4' energy: -62.767 flat angles P-C4'-P energy: -35.968 tors. eta vs tors. theta energy: -81.465 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: 4, replica: 1 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -874.869421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.869421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.869421 (E_RNA) where: Base-Base interactions energy: -578.918 where: short stacking energy: -259.578 Base-Backbone interact. energy: 3.597 local terms energy: -299.547745 where: bonds (distance) C4'-P energy: -56.220 bonds (distance) P-C4' energy: -61.114 flat angles C4'-P-C4' energy: -63.226 flat angles P-C4'-P energy: -38.847 tors. eta vs tors. theta energy: -80.140 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: 5, replica: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -863.172038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.172038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.172038 (E_RNA) where: Base-Base interactions energy: -578.540 where: short stacking energy: -260.623 Base-Backbone interact. energy: -2.247 local terms energy: -282.384869 where: bonds (distance) C4'-P energy: -50.610 bonds (distance) P-C4' energy: -57.064 flat angles C4'-P-C4' energy: -63.090 flat angles P-C4'-P energy: -39.446 tors. eta vs tors. theta energy: -72.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -621.359425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.359425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.359425 (E_RNA) where: Base-Base interactions energy: -374.498 where: short stacking energy: -167.244 Base-Backbone interact. energy: 2.531 local terms energy: -249.391759 where: bonds (distance) C4'-P energy: -53.509 bonds (distance) P-C4' energy: -60.989 flat angles C4'-P-C4' energy: -68.620 flat angles P-C4'-P energy: -33.930 tors. eta vs tors. theta energy: -32.343 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: 7, replica: 4 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -596.778597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.778597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.778597 (E_RNA) where: Base-Base interactions energy: -349.776 where: short stacking energy: -171.431 Base-Backbone interact. energy: -1.083 local terms energy: -245.919440 where: bonds (distance) C4'-P energy: -58.770 bonds (distance) P-C4' energy: -57.200 flat angles C4'-P-C4' energy: -53.658 flat angles P-C4'-P energy: -40.129 tors. eta vs tors. theta energy: -36.161 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: 8, replica: 10 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -545.832114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.832114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.832114 (E_RNA) where: Base-Base interactions energy: -336.714 where: short stacking energy: -166.237 Base-Backbone interact. energy: 0.046 local terms energy: -209.164115 where: bonds (distance) C4'-P energy: -46.756 bonds (distance) P-C4' energy: -51.750 flat angles C4'-P-C4' energy: -50.612 flat angles P-C4'-P energy: -32.618 tors. eta vs tors. theta energy: -27.429 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: 9, replica: 7 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -276.770127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.770127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.770127 (E_RNA) where: Base-Base interactions energy: -110.623 where: short stacking energy: -96.489 Base-Backbone interact. energy: -1.324 local terms energy: -164.822603 where: bonds (distance) C4'-P energy: -43.848 bonds (distance) P-C4' energy: -42.369 flat angles C4'-P-C4' energy: -39.890 flat angles P-C4'-P energy: -39.009 tors. eta vs tors. theta energy: 0.294 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: 10, replica: 2 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -252.153798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.153798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.153798 (E_RNA) where: Base-Base interactions energy: -108.577 where: short stacking energy: -67.760 Base-Backbone interact. energy: 2.200 local terms energy: -145.777112 where: bonds (distance) C4'-P energy: -41.930 bonds (distance) P-C4' energy: -49.305 flat angles C4'-P-C4' energy: -49.139 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: 15.397 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: 1, replica: 8 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -1015.839438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.839438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.839438 (E_RNA) where: Base-Base interactions energy: -706.360 where: short stacking energy: -286.560 Base-Backbone interact. energy: -1.565 local terms energy: -307.914854 where: bonds (distance) C4'-P energy: -55.838 bonds (distance) P-C4' energy: -58.535 flat angles C4'-P-C4' energy: -66.310 flat angles P-C4'-P energy: -51.864 tors. eta vs tors. theta energy: -75.368 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: 2, replica: 9 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -963.220716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.220716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.220716 (E_RNA) where: Base-Base interactions energy: -654.747 where: short stacking energy: -266.576 Base-Backbone interact. energy: 1.658 local terms energy: -310.131771 where: bonds (distance) C4'-P energy: -63.421 bonds (distance) P-C4' energy: -58.588 flat angles C4'-P-C4' energy: -62.547 flat angles P-C4'-P energy: -48.334 tors. eta vs tors. theta energy: -77.241 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: 3, replica: 6 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -958.623756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.623756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.623756 (E_RNA) where: Base-Base interactions energy: -641.202 where: short stacking energy: -291.993 Base-Backbone interact. energy: -0.538 local terms energy: -316.883695 where: bonds (distance) C4'-P energy: -64.258 bonds (distance) P-C4' energy: -59.610 flat angles C4'-P-C4' energy: -69.767 flat angles P-C4'-P energy: -37.611 tors. eta vs tors. theta energy: -85.637 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: 4, replica: 1 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -856.200480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.200480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.200480 (E_RNA) where: Base-Base interactions energy: -543.106 where: short stacking energy: -267.746 Base-Backbone interact. energy: -0.362 local terms energy: -312.732175 where: bonds (distance) C4'-P energy: -62.155 bonds (distance) P-C4' energy: -60.324 flat angles C4'-P-C4' energy: -75.703 flat angles P-C4'-P energy: -40.277 tors. eta vs tors. theta energy: -74.273 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: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -855.643076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.643076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.643076 (E_RNA) where: Base-Base interactions energy: -571.119 where: short stacking energy: -258.429 Base-Backbone interact. energy: -4.065 local terms energy: -280.459660 where: bonds (distance) C4'-P energy: -47.334 bonds (distance) P-C4' energy: -62.115 flat angles C4'-P-C4' energy: -61.705 flat angles P-C4'-P energy: -42.092 tors. eta vs tors. theta energy: -67.214 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: 6, replica: 5 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -626.844212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.844212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.844212 (E_RNA) where: Base-Base interactions energy: -402.633 where: short stacking energy: -163.077 Base-Backbone interact. energy: -0.642 local terms energy: -223.568901 where: bonds (distance) C4'-P energy: -59.477 bonds (distance) P-C4' energy: -59.417 flat angles C4'-P-C4' energy: -44.255 flat angles P-C4'-P energy: -33.385 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: 7, replica: 4 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -606.078859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.078859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.078859 (E_RNA) where: Base-Base interactions energy: -381.495 where: short stacking energy: -180.606 Base-Backbone interact. energy: -1.196 local terms energy: -223.387392 where: bonds (distance) C4'-P energy: -53.000 bonds (distance) P-C4' energy: -53.203 flat angles C4'-P-C4' energy: -53.831 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -39.403 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: 8, replica: 10 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -543.051566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.051566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.051566 (E_RNA) where: Base-Base interactions energy: -339.446 where: short stacking energy: -169.155 Base-Backbone interact. energy: -1.897 local terms energy: -201.708394 where: bonds (distance) C4'-P energy: -43.517 bonds (distance) P-C4' energy: -57.174 flat angles C4'-P-C4' energy: -46.475 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -28.186 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: 9, replica: 7 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -287.861171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.861171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.861171 (E_RNA) where: Base-Base interactions energy: -101.436 where: short stacking energy: -91.753 Base-Backbone interact. energy: -0.314 local terms energy: -186.111177 where: bonds (distance) C4'-P energy: -54.325 bonds (distance) P-C4' energy: -59.619 flat angles C4'-P-C4' energy: -52.192 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: 2.886 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: 10, replica: 2 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -245.178849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.178849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.178849 (E_RNA) where: Base-Base interactions energy: -93.176 where: short stacking energy: -63.521 Base-Backbone interact. energy: 1.380 local terms energy: -153.382999 where: bonds (distance) C4'-P energy: -50.076 bonds (distance) P-C4' energy: -47.825 flat angles C4'-P-C4' energy: -36.903 flat angles P-C4'-P energy: -32.503 tors. eta vs tors. theta energy: 13.923 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: 1, replica: 9 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -986.118263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.118263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.118263 (E_RNA) where: Base-Base interactions energy: -694.064 where: short stacking energy: -260.465 Base-Backbone interact. energy: -0.691 local terms energy: -291.363423 where: bonds (distance) C4'-P energy: -52.516 bonds (distance) P-C4' energy: -62.820 flat angles C4'-P-C4' energy: -68.607 flat angles P-C4'-P energy: -41.978 tors. eta vs tors. theta energy: -65.443 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: 2, replica: 8 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -969.042420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.042420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.042420 (E_RNA) where: Base-Base interactions energy: -665.504 where: short stacking energy: -273.260 Base-Backbone interact. energy: 2.064 local terms energy: -305.602361 where: bonds (distance) C4'-P energy: -55.650 bonds (distance) P-C4' energy: -60.197 flat angles C4'-P-C4' energy: -69.500 flat angles P-C4'-P energy: -40.538 tors. eta vs tors. theta energy: -79.717 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: 3, replica: 6 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -944.011924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.011924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.011924 (E_RNA) where: Base-Base interactions energy: -636.881 where: short stacking energy: -288.930 Base-Backbone interact. energy: -1.751 local terms energy: -305.380247 where: bonds (distance) C4'-P energy: -57.378 bonds (distance) P-C4' energy: -53.171 flat angles C4'-P-C4' energy: -76.618 flat angles P-C4'-P energy: -31.469 tors. eta vs tors. theta energy: -86.744 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: 1 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -859.566003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.566003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.566003 (E_RNA) where: Base-Base interactions energy: -569.256 where: short stacking energy: -270.735 Base-Backbone interact. energy: 0.082 local terms energy: -290.391998 where: bonds (distance) C4'-P energy: -45.768 bonds (distance) P-C4' energy: -60.027 flat angles C4'-P-C4' energy: -59.686 flat angles P-C4'-P energy: -51.261 tors. eta vs tors. theta energy: -73.649 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: 5, replica: 3 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -838.663583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.663583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.663583 (E_RNA) where: Base-Base interactions energy: -580.275 where: short stacking energy: -262.652 Base-Backbone interact. energy: 0.409 local terms energy: -258.798235 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -56.002 flat angles C4'-P-C4' energy: -62.673 flat angles P-C4'-P energy: -29.286 tors. eta vs tors. theta energy: -68.546 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: 5 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -648.526332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.526332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.526332 (E_RNA) where: Base-Base interactions energy: -443.349 where: short stacking energy: -193.827 Base-Backbone interact. energy: 2.007 local terms energy: -207.184570 where: bonds (distance) C4'-P energy: -52.401 bonds (distance) P-C4' energy: -50.442 flat angles C4'-P-C4' energy: -53.810 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -29.103 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: 7, replica: 4 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -620.332147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.332147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.332147 (E_RNA) where: Base-Base interactions energy: -380.977 where: short stacking energy: -197.674 Base-Backbone interact. energy: 1.099 local terms energy: -240.454427 where: bonds (distance) C4'-P energy: -51.890 bonds (distance) P-C4' energy: -46.909 flat angles C4'-P-C4' energy: -57.391 flat angles P-C4'-P energy: -31.740 tors. eta vs tors. theta energy: -52.524 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: 10 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -517.013291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.013291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.013291 (E_RNA) where: Base-Base interactions energy: -300.492 where: short stacking energy: -142.492 Base-Backbone interact. energy: -2.834 local terms energy: -213.688147 where: bonds (distance) C4'-P energy: -46.919 bonds (distance) P-C4' energy: -62.161 flat angles C4'-P-C4' energy: -59.584 flat angles P-C4'-P energy: -29.131 tors. eta vs tors. theta energy: -15.892 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: 9, replica: 7 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -267.737497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.737497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.737497 (E_RNA) where: Base-Base interactions energy: -85.286 where: short stacking energy: -71.813 Base-Backbone interact. energy: 1.121 local terms energy: -183.572667 where: bonds (distance) C4'-P energy: -59.581 bonds (distance) P-C4' energy: -55.958 flat angles C4'-P-C4' energy: -41.933 flat angles P-C4'-P energy: -42.610 tors. eta vs tors. theta energy: 16.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -265.408863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.408863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.408863 (E_RNA) where: Base-Base interactions energy: -101.209 where: short stacking energy: -79.021 Base-Backbone interact. energy: -1.073 local terms energy: -163.126331 where: bonds (distance) C4'-P energy: -48.327 bonds (distance) P-C4' energy: -56.338 flat angles C4'-P-C4' energy: -36.447 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: 3.297 Dist. restrs. and SS energy: 0.000 (S_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: 431 Temperature: 0.900000 Total energy: -1007.155041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.155041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.155041 (E_RNA) where: Base-Base interactions energy: -695.064 where: short stacking energy: -282.228 Base-Backbone interact. energy: -4.534 local terms energy: -307.556752 where: bonds (distance) C4'-P energy: -55.549 bonds (distance) P-C4' energy: -68.073 flat angles C4'-P-C4' energy: -60.823 flat angles P-C4'-P energy: -50.031 tors. eta vs tors. theta energy: -73.080 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: 2, replica: 6 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -950.009996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.009996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.009996 (E_RNA) where: Base-Base interactions energy: -633.490 where: short stacking energy: -296.306 Base-Backbone interact. energy: -0.809 local terms energy: -315.710325 where: bonds (distance) C4'-P energy: -67.026 bonds (distance) P-C4' energy: -54.446 flat angles C4'-P-C4' energy: -72.120 flat angles P-C4'-P energy: -41.297 tors. eta vs tors. theta energy: -80.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -972.020114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.020114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.020114 (E_RNA) where: Base-Base interactions energy: -672.534 where: short stacking energy: -272.125 Base-Backbone interact. energy: -0.227 local terms energy: -299.258912 where: bonds (distance) C4'-P energy: -56.917 bonds (distance) P-C4' energy: -58.860 flat angles C4'-P-C4' energy: -65.193 flat angles P-C4'-P energy: -42.456 tors. eta vs tors. theta energy: -75.833 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: 4, replica: 1 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -900.012330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.012330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.012330 (E_RNA) where: Base-Base interactions energy: -582.522 where: short stacking energy: -281.076 Base-Backbone interact. energy: -1.300 local terms energy: -316.190470 where: bonds (distance) C4'-P energy: -61.427 bonds (distance) P-C4' energy: -56.185 flat angles C4'-P-C4' energy: -65.966 flat angles P-C4'-P energy: -46.806 tors. eta vs tors. theta energy: -85.806 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: 5, replica: 3 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -822.642663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.642663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.642663 (E_RNA) where: Base-Base interactions energy: -549.705 where: short stacking energy: -239.194 Base-Backbone interact. energy: -1.542 local terms energy: -271.395909 where: bonds (distance) C4'-P energy: -54.137 bonds (distance) P-C4' energy: -54.279 flat angles C4'-P-C4' energy: -56.975 flat angles P-C4'-P energy: -44.870 tors. eta vs tors. theta energy: -61.134 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: 6, replica: 5 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -700.447623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.447623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.447623 (E_RNA) where: Base-Base interactions energy: -450.883 where: short stacking energy: -188.646 Base-Backbone interact. energy: 0.764 local terms energy: -250.329301 where: bonds (distance) C4'-P energy: -52.744 bonds (distance) P-C4' energy: -58.651 flat angles C4'-P-C4' energy: -52.641 flat angles P-C4'-P energy: -37.724 tors. eta vs tors. theta energy: -48.570 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: 7, replica: 4 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -556.552109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.552109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.552109 (E_RNA) where: Base-Base interactions energy: -331.477 where: short stacking energy: -182.108 Base-Backbone interact. energy: 0.045 local terms energy: -225.119474 where: bonds (distance) C4'-P energy: -48.447 bonds (distance) P-C4' energy: -57.504 flat angles C4'-P-C4' energy: -56.127 flat angles P-C4'-P energy: -32.215 tors. eta vs tors. theta energy: -30.827 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: 8, replica: 10 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -531.517101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.517101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.517101 (E_RNA) where: Base-Base interactions energy: -320.551 where: short stacking energy: -156.201 Base-Backbone interact. energy: 4.598 local terms energy: -215.564140 where: bonds (distance) C4'-P energy: -49.239 bonds (distance) P-C4' energy: -56.638 flat angles C4'-P-C4' energy: -49.097 flat angles P-C4'-P energy: -34.918 tors. eta vs tors. theta energy: -25.673 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: 9, replica: 7 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -272.160181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.160181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.160181 (E_RNA) where: Base-Base interactions energy: -106.233 where: short stacking energy: -90.945 Base-Backbone interact. energy: 3.294 local terms energy: -169.220614 where: bonds (distance) C4'-P energy: -47.019 bonds (distance) P-C4' energy: -53.826 flat angles C4'-P-C4' energy: -44.520 flat angles P-C4'-P energy: -30.890 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: 2 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -270.908064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.908064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.908064 (E_RNA) where: Base-Base interactions energy: -87.823 where: short stacking energy: -74.896 Base-Backbone interact. energy: 1.012 local terms energy: -184.096595 where: bonds (distance) C4'-P energy: -51.999 bonds (distance) P-C4' energy: -55.759 flat angles C4'-P-C4' energy: -38.808 flat angles P-C4'-P energy: -33.976 tors. eta vs tors. theta energy: -3.553 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: 1, replica: 9 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -991.921646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.921646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.921646 (E_RNA) where: Base-Base interactions energy: -684.373 where: short stacking energy: -274.701 Base-Backbone interact. energy: -2.620 local terms energy: -304.928876 where: bonds (distance) C4'-P energy: -61.252 bonds (distance) P-C4' energy: -60.965 flat angles C4'-P-C4' energy: -68.445 flat angles P-C4'-P energy: -42.792 tors. eta vs tors. theta energy: -71.475 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: 2, replica: 6 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -993.208908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.208908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.208908 (E_RNA) where: Base-Base interactions energy: -659.931 where: short stacking energy: -316.265 Base-Backbone interact. energy: -1.158 local terms energy: -332.120184 where: bonds (distance) C4'-P energy: -58.121 bonds (distance) P-C4' energy: -63.565 flat angles C4'-P-C4' energy: -65.534 flat angles P-C4'-P energy: -51.819 tors. eta vs tors. theta energy: -93.080 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: 3, replica: 8 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -949.038480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.038480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.038480 (E_RNA) where: Base-Base interactions energy: -653.956 where: short stacking energy: -273.817 Base-Backbone interact. energy: -0.662 local terms energy: -294.421203 where: bonds (distance) C4'-P energy: -61.110 bonds (distance) P-C4' energy: -48.889 flat angles C4'-P-C4' energy: -70.170 flat angles P-C4'-P energy: -39.049 tors. eta vs tors. theta energy: -75.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -896.785375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.785375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.785375 (E_RNA) where: Base-Base interactions energy: -619.366 where: short stacking energy: -279.474 Base-Backbone interact. energy: -2.109 local terms energy: -275.309946 where: bonds (distance) C4'-P energy: -51.963 bonds (distance) P-C4' energy: -54.142 flat angles C4'-P-C4' energy: -63.345 flat angles P-C4'-P energy: -37.132 tors. eta vs tors. theta energy: -68.729 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: 5, replica: 3 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -827.308709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.308709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.308709 (E_RNA) where: Base-Base interactions energy: -543.624 where: short stacking energy: -240.930 Base-Backbone interact. energy: -1.671 local terms energy: -282.013158 where: bonds (distance) C4'-P energy: -50.918 bonds (distance) P-C4' energy: -61.991 flat angles C4'-P-C4' energy: -71.862 flat angles P-C4'-P energy: -31.964 tors. eta vs tors. theta energy: -65.278 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: 6, replica: 5 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -691.585873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.585873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.585873 (E_RNA) where: Base-Base interactions energy: -478.845 where: short stacking energy: -223.991 Base-Backbone interact. energy: 0.591 local terms energy: -213.332262 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -58.218 flat angles C4'-P-C4' energy: -48.976 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -56.548 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: 7, replica: 4 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -584.790155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.790155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.790155 (E_RNA) where: Base-Base interactions energy: -350.094 where: short stacking energy: -163.690 Base-Backbone interact. energy: -0.655 local terms energy: -234.040331 where: bonds (distance) C4'-P energy: -53.758 bonds (distance) P-C4' energy: -64.597 flat angles C4'-P-C4' energy: -60.148 flat angles P-C4'-P energy: -27.806 tors. eta vs tors. theta energy: -27.732 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: 8, replica: 10 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -548.658445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.658445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.658445 (E_RNA) where: Base-Base interactions energy: -340.346 where: short stacking energy: -164.051 Base-Backbone interact. energy: -2.500 local terms energy: -205.812456 where: bonds (distance) C4'-P energy: -43.859 bonds (distance) P-C4' energy: -55.836 flat angles C4'-P-C4' energy: -40.076 flat angles P-C4'-P energy: -33.843 tors. eta vs tors. theta energy: -32.199 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: 9, replica: 2 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -273.530129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.530129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.530129 (E_RNA) where: Base-Base interactions energy: -99.642 where: short stacking energy: -66.657 Base-Backbone interact. energy: 2.448 local terms energy: -176.336419 where: bonds (distance) C4'-P energy: -44.918 bonds (distance) P-C4' energy: -53.496 flat angles C4'-P-C4' energy: -55.849 flat angles P-C4'-P energy: -31.325 tors. eta vs tors. theta energy: 9.252 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: 10, replica: 7 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -255.530230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.530230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.530230 (E_RNA) where: Base-Base interactions energy: -89.332 where: short stacking energy: -65.574 Base-Backbone interact. energy: -2.519 local terms energy: -163.679471 where: bonds (distance) C4'-P energy: -40.712 bonds (distance) P-C4' energy: -50.754 flat angles C4'-P-C4' energy: -56.804 flat angles P-C4'-P energy: -31.831 tors. eta vs tors. theta energy: 16.422 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: 1, replica: 9 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -992.908882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.908882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.908882 (E_RNA) where: Base-Base interactions energy: -686.540 where: short stacking energy: -286.865 Base-Backbone interact. energy: -3.441 local terms energy: -302.928219 where: bonds (distance) C4'-P energy: -52.703 bonds (distance) P-C4' energy: -59.694 flat angles C4'-P-C4' energy: -71.276 flat angles P-C4'-P energy: -43.531 tors. eta vs tors. theta energy: -75.723 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: 2, replica: 8 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -980.426934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.426934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.426934 (E_RNA) where: Base-Base interactions energy: -668.541 where: short stacking energy: -267.067 Base-Backbone interact. energy: -1.847 local terms energy: -310.039001 where: bonds (distance) C4'-P energy: -71.636 bonds (distance) P-C4' energy: -61.636 flat angles C4'-P-C4' energy: -65.910 flat angles P-C4'-P energy: -43.281 tors. eta vs tors. theta energy: -67.576 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: 6 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -942.134864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.134864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.134864 (E_RNA) where: Base-Base interactions energy: -635.711 where: short stacking energy: -279.084 Base-Backbone interact. energy: -0.403 local terms energy: -306.021168 where: bonds (distance) C4'-P energy: -65.552 bonds (distance) P-C4' energy: -53.513 flat angles C4'-P-C4' energy: -67.382 flat angles P-C4'-P energy: -34.298 tors. eta vs tors. theta energy: -85.276 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: 4, replica: 1 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -890.294465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.294465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.294465 (E_RNA) where: Base-Base interactions energy: -584.002 where: short stacking energy: -255.219 Base-Backbone interact. energy: -2.208 local terms energy: -304.084516 where: bonds (distance) C4'-P energy: -58.521 bonds (distance) P-C4' energy: -57.372 flat angles C4'-P-C4' energy: -68.926 flat angles P-C4'-P energy: -46.844 tors. eta vs tors. theta energy: -72.421 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: 5, replica: 3 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -803.859944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.859944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.859944 (E_RNA) where: Base-Base interactions energy: -546.561 where: short stacking energy: -240.336 Base-Backbone interact. energy: 0.967 local terms energy: -258.265555 where: bonds (distance) C4'-P energy: -52.900 bonds (distance) P-C4' energy: -49.567 flat angles C4'-P-C4' energy: -59.181 flat angles P-C4'-P energy: -35.819 tors. eta vs tors. theta energy: -60.799 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: 6, replica: 5 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -685.651630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.651630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.651630 (E_RNA) where: Base-Base interactions energy: -417.487 where: short stacking energy: -182.291 Base-Backbone interact. energy: -1.768 local terms energy: -266.396297 where: bonds (distance) C4'-P energy: -57.038 bonds (distance) P-C4' energy: -60.059 flat angles C4'-P-C4' energy: -60.811 flat angles P-C4'-P energy: -42.082 tors. eta vs tors. theta energy: -46.406 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: 7, replica: 4 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -635.455408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.455408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.455408 (E_RNA) where: Base-Base interactions energy: -405.388 where: short stacking energy: -177.379 Base-Backbone interact. energy: 3.250 local terms energy: -233.317888 where: bonds (distance) C4'-P energy: -46.211 bonds (distance) P-C4' energy: -58.344 flat angles C4'-P-C4' energy: -51.698 flat angles P-C4'-P energy: -34.563 tors. eta vs tors. theta energy: -42.501 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: 8, replica: 10 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -545.272421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.272421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.272421 (E_RNA) where: Base-Base interactions energy: -323.923 where: short stacking energy: -149.002 Base-Backbone interact. energy: 0.332 local terms energy: -221.681247 where: bonds (distance) C4'-P energy: -55.592 bonds (distance) P-C4' energy: -56.640 flat angles C4'-P-C4' energy: -57.618 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -25.696 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: 9, replica: 2 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -274.521313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.521313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.521313 (E_RNA) where: Base-Base interactions energy: -118.596 where: short stacking energy: -73.769 Base-Backbone interact. energy: -1.292 local terms energy: -154.633477 where: bonds (distance) C4'-P energy: -45.398 bonds (distance) P-C4' energy: -50.431 flat angles C4'-P-C4' energy: -38.450 flat angles P-C4'-P energy: -28.593 tors. eta vs tors. theta energy: 8.239 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: 10, replica: 7 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -257.818458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.818458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.818458 (E_RNA) where: Base-Base interactions energy: -110.083 where: short stacking energy: -71.127 Base-Backbone interact. energy: -1.997 local terms energy: -145.738527 where: bonds (distance) C4'-P energy: -44.724 bonds (distance) P-C4' energy: -48.304 flat angles C4'-P-C4' energy: -37.703 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: 11.044 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: 1, replica: 8 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -988.774501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.774501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.774501 (E_RNA) where: Base-Base interactions energy: -673.562 where: short stacking energy: -277.146 Base-Backbone interact. energy: -2.811 local terms energy: -312.400609 where: bonds (distance) C4'-P energy: -52.323 bonds (distance) P-C4' energy: -62.811 flat angles C4'-P-C4' energy: -65.881 flat angles P-C4'-P energy: -53.694 tors. eta vs tors. theta energy: -77.692 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: 2, replica: 9 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -959.351970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.351970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.351970 (E_RNA) where: Base-Base interactions energy: -645.743 where: short stacking energy: -275.337 Base-Backbone interact. energy: -0.573 local terms energy: -313.036191 where: bonds (distance) C4'-P energy: -57.791 bonds (distance) P-C4' energy: -61.902 flat angles C4'-P-C4' energy: -71.017 flat angles P-C4'-P energy: -47.630 tors. eta vs tors. theta energy: -74.696 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: 3, replica: 6 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -953.723636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.723636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.723636 (E_RNA) where: Base-Base interactions energy: -646.969 where: short stacking energy: -296.326 Base-Backbone interact. energy: -1.193 local terms energy: -305.562063 where: bonds (distance) C4'-P energy: -55.836 bonds (distance) P-C4' energy: -67.957 flat angles C4'-P-C4' energy: -60.780 flat angles P-C4'-P energy: -38.285 tors. eta vs tors. theta energy: -82.703 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: 4, replica: 1 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -918.657885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.657885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.657885 (E_RNA) where: Base-Base interactions energy: -631.775 where: short stacking energy: -264.768 Base-Backbone interact. energy: -0.199 local terms energy: -286.684372 where: bonds (distance) C4'-P energy: -47.887 bonds (distance) P-C4' energy: -66.151 flat angles C4'-P-C4' energy: -68.521 flat angles P-C4'-P energy: -34.076 tors. eta vs tors. theta energy: -70.050 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: 5, replica: 3 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -815.660492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.660492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.660492 (E_RNA) where: Base-Base interactions energy: -550.597 where: short stacking energy: -239.417 Base-Backbone interact. energy: 1.882 local terms energy: -266.945546 where: bonds (distance) C4'-P energy: -55.512 bonds (distance) P-C4' energy: -49.861 flat angles C4'-P-C4' energy: -59.272 flat angles P-C4'-P energy: -37.001 tors. eta vs tors. theta energy: -65.299 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: 6, replica: 5 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -684.363278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.363278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.363278 (E_RNA) where: Base-Base interactions energy: -454.264 where: short stacking energy: -193.870 Base-Backbone interact. energy: -0.161 local terms energy: -229.938475 where: bonds (distance) C4'-P energy: -40.998 bonds (distance) P-C4' energy: -61.559 flat angles C4'-P-C4' energy: -43.007 flat angles P-C4'-P energy: -41.284 tors. eta vs tors. theta energy: -43.090 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: 7, replica: 4 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -638.620228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.620228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.620228 (E_RNA) where: Base-Base interactions energy: -397.200 where: short stacking energy: -185.839 Base-Backbone interact. energy: -0.838 local terms energy: -240.582244 where: bonds (distance) C4'-P energy: -40.924 bonds (distance) P-C4' energy: -58.799 flat angles C4'-P-C4' energy: -62.502 flat angles P-C4'-P energy: -36.291 tors. eta vs tors. theta energy: -42.067 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: 8, replica: 10 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -529.072248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.072248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.072248 (E_RNA) where: Base-Base interactions energy: -324.356 where: short stacking energy: -136.531 Base-Backbone interact. energy: 1.715 local terms energy: -206.431485 where: bonds (distance) C4'-P energy: -51.852 bonds (distance) P-C4' energy: -44.581 flat angles C4'-P-C4' energy: -56.115 flat angles P-C4'-P energy: -32.770 tors. eta vs tors. theta energy: -21.114 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: 9, replica: 7 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -289.315070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.315070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.315070 (E_RNA) where: Base-Base interactions energy: -116.343 where: short stacking energy: -96.608 Base-Backbone interact. energy: -0.971 local terms energy: -172.001010 where: bonds (distance) C4'-P energy: -62.563 bonds (distance) P-C4' energy: -40.957 flat angles C4'-P-C4' energy: -35.702 flat angles P-C4'-P energy: -33.099 tors. eta vs tors. theta energy: 0.320 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: 2 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -268.924576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.924576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.924576 (E_RNA) where: Base-Base interactions energy: -102.244 where: short stacking energy: -85.467 Base-Backbone interact. energy: 3.747 local terms energy: -170.428215 where: bonds (distance) C4'-P energy: -42.040 bonds (distance) P-C4' energy: -56.918 flat angles C4'-P-C4' energy: -45.194 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -2.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -1008.209458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.209458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.209458 (E_RNA) where: Base-Base interactions energy: -686.980 where: short stacking energy: -277.492 Base-Backbone interact. energy: -2.165 local terms energy: -319.064353 where: bonds (distance) C4'-P energy: -54.284 bonds (distance) P-C4' energy: -63.510 flat angles C4'-P-C4' energy: -71.291 flat angles P-C4'-P energy: -45.744 tors. eta vs tors. theta energy: -84.235 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: 2, replica: 9 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -957.414140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.414140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.414140 (E_RNA) where: Base-Base interactions energy: -645.516 where: short stacking energy: -272.743 Base-Backbone interact. energy: -1.697 local terms energy: -310.201020 where: bonds (distance) C4'-P energy: -58.411 bonds (distance) P-C4' energy: -58.438 flat angles C4'-P-C4' energy: -73.381 flat angles P-C4'-P energy: -49.508 tors. eta vs tors. theta energy: -70.463 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: 3, replica: 6 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -939.201825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.201825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.201825 (E_RNA) where: Base-Base interactions energy: -626.702 where: short stacking energy: -287.496 Base-Backbone interact. energy: 0.780 local terms energy: -313.279235 where: bonds (distance) C4'-P energy: -58.134 bonds (distance) P-C4' energy: -56.363 flat angles C4'-P-C4' energy: -67.583 flat angles P-C4'-P energy: -45.340 tors. eta vs tors. theta energy: -85.860 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: 4, replica: 1 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -927.988164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.988164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.988164 (E_RNA) where: Base-Base interactions energy: -623.590 where: short stacking energy: -264.277 Base-Backbone interact. energy: -0.230 local terms energy: -304.168287 where: bonds (distance) C4'-P energy: -62.913 bonds (distance) P-C4' energy: -51.892 flat angles C4'-P-C4' energy: -64.997 flat angles P-C4'-P energy: -50.540 tors. eta vs tors. theta energy: -73.826 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: 3 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -810.834250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.834250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.834250 (E_RNA) where: Base-Base interactions energy: -568.512 where: short stacking energy: -258.774 Base-Backbone interact. energy: 0.808 local terms energy: -243.131021 where: bonds (distance) C4'-P energy: -46.415 bonds (distance) P-C4' energy: -44.689 flat angles C4'-P-C4' energy: -45.734 flat angles P-C4'-P energy: -38.761 tors. eta vs tors. theta energy: -67.532 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: 6, replica: 4 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -678.925592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.925592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.925592 (E_RNA) where: Base-Base interactions energy: -445.750 where: short stacking energy: -209.256 Base-Backbone interact. energy: -1.872 local terms energy: -231.303582 where: bonds (distance) C4'-P energy: -49.988 bonds (distance) P-C4' energy: -47.410 flat angles C4'-P-C4' energy: -51.274 flat angles P-C4'-P energy: -35.665 tors. eta vs tors. theta energy: -46.966 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: 7, replica: 5 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -663.257335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.257335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.257335 (E_RNA) where: Base-Base interactions energy: -425.743 where: short stacking energy: -194.296 Base-Backbone interact. energy: 0.245 local terms energy: -237.758487 where: bonds (distance) C4'-P energy: -41.893 bonds (distance) P-C4' energy: -62.300 flat angles C4'-P-C4' energy: -55.996 flat angles P-C4'-P energy: -28.613 tors. eta vs tors. theta energy: -48.957 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: 8, replica: 10 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -539.308058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.308058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.308058 (E_RNA) where: Base-Base interactions energy: -317.928 where: short stacking energy: -164.303 Base-Backbone interact. energy: 0.867 local terms energy: -222.247410 where: bonds (distance) C4'-P energy: -55.179 bonds (distance) P-C4' energy: -56.497 flat angles C4'-P-C4' energy: -52.767 flat angles P-C4'-P energy: -31.414 tors. eta vs tors. theta energy: -26.390 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: 9, replica: 7 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -306.314384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.314384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.314384 (E_RNA) where: Base-Base interactions energy: -126.538 where: short stacking energy: -95.508 Base-Backbone interact. energy: -2.454 local terms energy: -177.321913 where: bonds (distance) C4'-P energy: -50.645 bonds (distance) P-C4' energy: -51.848 flat angles C4'-P-C4' energy: -39.797 flat angles P-C4'-P energy: -32.058 tors. eta vs tors. theta energy: -2.975 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: 10, replica: 2 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -258.918803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.918803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.918803 (E_RNA) where: Base-Base interactions energy: -79.174 where: short stacking energy: -63.266 Base-Backbone interact. energy: -1.477 local terms energy: -178.267495 where: bonds (distance) C4'-P energy: -49.361 bonds (distance) P-C4' energy: -53.822 flat angles C4'-P-C4' energy: -50.382 flat angles P-C4'-P energy: -29.580 tors. eta vs tors. theta energy: 4.877 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: 1, replica: 8 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -1010.145372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.145372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.145372 (E_RNA) where: Base-Base interactions energy: -677.888 where: short stacking energy: -275.923 Base-Backbone interact. energy: -1.126 local terms energy: -331.131323 where: bonds (distance) C4'-P energy: -59.313 bonds (distance) P-C4' energy: -62.551 flat angles C4'-P-C4' energy: -71.722 flat angles P-C4'-P energy: -57.889 tors. eta vs tors. theta energy: -79.656 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: 2, replica: 9 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -959.832140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.832140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.832140 (E_RNA) where: Base-Base interactions energy: -663.059 where: short stacking energy: -288.079 Base-Backbone interact. energy: 1.255 local terms energy: -298.028257 where: bonds (distance) C4'-P energy: -60.976 bonds (distance) P-C4' energy: -60.008 flat angles C4'-P-C4' energy: -63.947 flat angles P-C4'-P energy: -40.429 tors. eta vs tors. theta energy: -72.669 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: 3, replica: 6 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -957.690264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.690264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.690264 (E_RNA) where: Base-Base interactions energy: -653.991 where: short stacking energy: -293.358 Base-Backbone interact. energy: -2.937 local terms energy: -300.762044 where: bonds (distance) C4'-P energy: -54.111 bonds (distance) P-C4' energy: -48.897 flat angles C4'-P-C4' energy: -61.556 flat angles P-C4'-P energy: -46.276 tors. eta vs tors. theta energy: -89.922 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: 4, replica: 1 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -900.608323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.608323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.608323 (E_RNA) where: Base-Base interactions energy: -619.272 where: short stacking energy: -266.435 Base-Backbone interact. energy: -1.522 local terms energy: -279.813594 where: bonds (distance) C4'-P energy: -61.993 bonds (distance) P-C4' energy: -47.620 flat angles C4'-P-C4' energy: -58.281 flat angles P-C4'-P energy: -49.449 tors. eta vs tors. theta energy: -62.471 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: 436 Temperature: 1.100000 Total energy: -829.785637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.785637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.785637 (E_RNA) where: Base-Base interactions energy: -528.591 where: short stacking energy: -230.599 Base-Backbone interact. energy: -1.489 local terms energy: -299.705273 where: bonds (distance) C4'-P energy: -63.550 bonds (distance) P-C4' energy: -61.115 flat angles C4'-P-C4' energy: -70.501 flat angles P-C4'-P energy: -39.976 tors. eta vs tors. theta energy: -64.563 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: 4 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -665.548111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.548111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.548111 (E_RNA) where: Base-Base interactions energy: -433.670 where: short stacking energy: -188.135 Base-Backbone interact. energy: 3.251 local terms energy: -235.128509 where: bonds (distance) C4'-P energy: -50.987 bonds (distance) P-C4' energy: -53.342 flat angles C4'-P-C4' energy: -52.442 flat angles P-C4'-P energy: -40.861 tors. eta vs tors. theta energy: -37.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -656.535725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.535725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.535725 (E_RNA) where: Base-Base interactions energy: -426.805 where: short stacking energy: -203.518 Base-Backbone interact. energy: -1.564 local terms energy: -228.166774 where: bonds (distance) C4'-P energy: -58.573 bonds (distance) P-C4' energy: -58.186 flat angles C4'-P-C4' energy: -50.450 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -39.886 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: 8, replica: 10 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -560.112446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.112446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.112446 (E_RNA) where: Base-Base interactions energy: -344.728 where: short stacking energy: -161.643 Base-Backbone interact. energy: -1.179 local terms energy: -214.205604 where: bonds (distance) C4'-P energy: -51.752 bonds (distance) P-C4' energy: -49.214 flat angles C4'-P-C4' energy: -51.009 flat angles P-C4'-P energy: -29.763 tors. eta vs tors. theta energy: -32.468 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: 9, replica: 7 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -300.802553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.802553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.802553 (E_RNA) where: Base-Base interactions energy: -114.038 where: short stacking energy: -91.131 Base-Backbone interact. energy: 0.352 local terms energy: -187.116656 where: bonds (distance) C4'-P energy: -45.251 bonds (distance) P-C4' energy: -64.502 flat angles C4'-P-C4' energy: -54.194 flat angles P-C4'-P energy: -36.171 tors. eta vs tors. theta energy: 13.001 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: 10, replica: 2 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -257.325052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.325052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.325052 (E_RNA) where: Base-Base interactions energy: -79.109 where: short stacking energy: -77.227 Base-Backbone interact. energy: -0.330 local terms energy: -177.885674 where: bonds (distance) C4'-P energy: -43.835 bonds (distance) P-C4' energy: -58.916 flat angles C4'-P-C4' energy: -45.733 flat angles P-C4'-P energy: -30.796 tors. eta vs tors. theta energy: 1.394 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: 1, replica: 8 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -1005.279735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.279735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.279735 (E_RNA) where: Base-Base interactions energy: -700.614 where: short stacking energy: -286.424 Base-Backbone interact. energy: -1.274 local terms energy: -303.391678 where: bonds (distance) C4'-P energy: -56.380 bonds (distance) P-C4' energy: -55.092 flat angles C4'-P-C4' energy: -65.482 flat angles P-C4'-P energy: -47.568 tors. eta vs tors. theta energy: -78.870 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: 2, replica: 6 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -981.529449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.529449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.529449 (E_RNA) where: Base-Base interactions energy: -664.339 where: short stacking energy: -305.891 Base-Backbone interact. energy: -0.268 local terms energy: -316.922448 where: bonds (distance) C4'-P energy: -58.505 bonds (distance) P-C4' energy: -62.619 flat angles C4'-P-C4' energy: -62.321 flat angles P-C4'-P energy: -40.119 tors. eta vs tors. theta energy: -93.357 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: 3, replica: 9 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -948.750741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.750741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.750741 (E_RNA) where: Base-Base interactions energy: -652.823 where: short stacking energy: -258.635 Base-Backbone interact. energy: -0.118 local terms energy: -295.810116 where: bonds (distance) C4'-P energy: -56.585 bonds (distance) P-C4' energy: -62.424 flat angles C4'-P-C4' energy: -67.900 flat angles P-C4'-P energy: -38.004 tors. eta vs tors. theta energy: -70.897 Dist. restrs. and SS energy: 0.000 (S_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: 437 Temperature: 1.050000 Total energy: -921.705484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.705484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.705484 (E_RNA) where: Base-Base interactions energy: -635.357 where: short stacking energy: -259.205 Base-Backbone interact. energy: -1.898 local terms energy: -284.450127 where: bonds (distance) C4'-P energy: -43.084 bonds (distance) P-C4' energy: -58.922 flat angles C4'-P-C4' energy: -64.888 flat angles P-C4'-P energy: -46.688 tors. eta vs tors. theta energy: -70.867 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: 5, replica: 3 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -867.402283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.402283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.402283 (E_RNA) where: Base-Base interactions energy: -559.561 where: short stacking energy: -250.949 Base-Backbone interact. energy: -0.997 local terms energy: -306.843861 where: bonds (distance) C4'-P energy: -66.287 bonds (distance) P-C4' energy: -64.031 flat angles C4'-P-C4' energy: -61.051 flat angles P-C4'-P energy: -40.771 tors. eta vs tors. theta energy: -74.704 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: 6, replica: 5 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -683.096039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.096039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.096039 (E_RNA) where: Base-Base interactions energy: -436.744 where: short stacking energy: -185.133 Base-Backbone interact. energy: -1.558 local terms energy: -244.794377 where: bonds (distance) C4'-P energy: -47.112 bonds (distance) P-C4' energy: -59.792 flat angles C4'-P-C4' energy: -56.149 flat angles P-C4'-P energy: -33.193 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -651.837303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.837303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.837303 (E_RNA) where: Base-Base interactions energy: -399.006 where: short stacking energy: -185.841 Base-Backbone interact. energy: -0.775 local terms energy: -252.056480 where: bonds (distance) C4'-P energy: -53.199 bonds (distance) P-C4' energy: -49.908 flat angles C4'-P-C4' energy: -65.050 flat angles P-C4'-P energy: -41.079 tors. eta vs tors. theta energy: -42.820 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: 8, replica: 10 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -567.989502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.989502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.989502 (E_RNA) where: Base-Base interactions energy: -360.235 where: short stacking energy: -164.408 Base-Backbone interact. energy: -1.963 local terms energy: -205.791347 where: bonds (distance) C4'-P energy: -44.597 bonds (distance) P-C4' energy: -46.851 flat angles C4'-P-C4' energy: -51.704 flat angles P-C4'-P energy: -29.725 tors. eta vs tors. theta energy: -32.915 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: 9, replica: 7 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -302.843558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.843558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.843558 (E_RNA) where: Base-Base interactions energy: -120.647 where: short stacking energy: -92.104 Base-Backbone interact. energy: -1.998 local terms energy: -180.198921 where: bonds (distance) C4'-P energy: -56.114 bonds (distance) P-C4' energy: -50.186 flat angles C4'-P-C4' energy: -49.328 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -0.877 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: 2 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -245.490291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.490291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.490291 (E_RNA) where: Base-Base interactions energy: -80.644 where: short stacking energy: -60.607 Base-Backbone interact. energy: 0.803 local terms energy: -165.648817 where: bonds (distance) C4'-P energy: -45.415 bonds (distance) P-C4' energy: -53.575 flat angles C4'-P-C4' energy: -39.810 flat angles P-C4'-P energy: -29.630 tors. eta vs tors. theta energy: 2.781 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: 1, replica: 6 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -1007.695742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.695742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.695742 (E_RNA) where: Base-Base interactions energy: -664.152 where: short stacking energy: -319.847 Base-Backbone interact. energy: -1.453 local terms energy: -342.090176 where: bonds (distance) C4'-P energy: -58.316 bonds (distance) P-C4' energy: -66.717 flat angles C4'-P-C4' energy: -69.256 flat angles P-C4'-P energy: -49.844 tors. eta vs tors. theta energy: -97.957 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: 438 Temperature: 0.950000 Total energy: -964.347150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.347150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.347150 (E_RNA) where: Base-Base interactions energy: -667.398 where: short stacking energy: -264.025 Base-Backbone interact. energy: -3.449 local terms energy: -293.500029 where: bonds (distance) C4'-P energy: -42.562 bonds (distance) P-C4' energy: -62.609 flat angles C4'-P-C4' energy: -71.038 flat angles P-C4'-P energy: -43.771 tors. eta vs tors. theta energy: -73.520 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: 3, replica: 9 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -956.585288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.585288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.585288 (E_RNA) where: Base-Base interactions energy: -661.579 where: short stacking energy: -263.252 Base-Backbone interact. energy: 0.057 local terms energy: -295.063728 where: bonds (distance) C4'-P energy: -64.518 bonds (distance) P-C4' energy: -59.473 flat angles C4'-P-C4' energy: -56.490 flat angles P-C4'-P energy: -41.570 tors. eta vs tors. theta energy: -73.013 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: 4, replica: 1 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -921.262565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.262565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.262565 (E_RNA) where: Base-Base interactions energy: -642.506 where: short stacking energy: -262.112 Base-Backbone interact. energy: -0.686 local terms energy: -278.070381 where: bonds (distance) C4'-P energy: -58.117 bonds (distance) P-C4' energy: -58.965 flat angles C4'-P-C4' energy: -50.855 flat angles P-C4'-P energy: -40.976 tors. eta vs tors. theta energy: -69.158 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: 5, replica: 3 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -810.979673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.979673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.979673 (E_RNA) where: Base-Base interactions energy: -550.801 where: short stacking energy: -250.502 Base-Backbone interact. energy: -1.401 local terms energy: -258.776958 where: bonds (distance) C4'-P energy: -46.259 bonds (distance) P-C4' energy: -55.857 flat angles C4'-P-C4' energy: -51.922 flat angles P-C4'-P energy: -40.011 tors. eta vs tors. theta energy: -64.729 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: 6, replica: 5 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -677.795934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.795934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.795934 (E_RNA) where: Base-Base interactions energy: -440.794 where: short stacking energy: -209.570 Base-Backbone interact. energy: -1.782 local terms energy: -235.220252 where: bonds (distance) C4'-P energy: -45.401 bonds (distance) P-C4' energy: -58.950 flat angles C4'-P-C4' energy: -48.942 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -56.747 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: 7, replica: 4 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -636.162952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.162952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.162952 (E_RNA) where: Base-Base interactions energy: -377.407 where: short stacking energy: -189.766 Base-Backbone interact. energy: -1.179 local terms energy: -257.576831 where: bonds (distance) C4'-P energy: -54.095 bonds (distance) P-C4' energy: -56.683 flat angles C4'-P-C4' energy: -63.509 flat angles P-C4'-P energy: -43.041 tors. eta vs tors. theta energy: -40.248 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: 10 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -510.430904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.430904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.430904 (E_RNA) where: Base-Base interactions energy: -316.531 where: short stacking energy: -138.266 Base-Backbone interact. energy: -1.101 local terms energy: -192.798891 where: bonds (distance) C4'-P energy: -47.936 bonds (distance) P-C4' energy: -49.340 flat angles C4'-P-C4' energy: -47.750 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -22.392 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: 9, replica: 7 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -281.140325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.140325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.140325 (E_RNA) where: Base-Base interactions energy: -94.346 where: short stacking energy: -90.525 Base-Backbone interact. energy: -1.760 local terms energy: -185.034501 where: bonds (distance) C4'-P energy: -50.215 bonds (distance) P-C4' energy: -57.926 flat angles C4'-P-C4' energy: -49.612 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -7.636 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: 10, replica: 2 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -250.963518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.963518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.963518 (E_RNA) where: Base-Base interactions energy: -87.577 where: short stacking energy: -79.012 Base-Backbone interact. energy: 2.065 local terms energy: -165.452081 where: bonds (distance) C4'-P energy: -43.172 bonds (distance) P-C4' energy: -57.044 flat angles C4'-P-C4' energy: -45.269 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: 8.006 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: 1, replica: 6 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -1008.438713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.438713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.438713 (E_RNA) where: Base-Base interactions energy: -663.306 where: short stacking energy: -308.421 Base-Backbone interact. energy: -2.536 local terms energy: -342.597642 where: bonds (distance) C4'-P energy: -56.791 bonds (distance) P-C4' energy: -68.345 flat angles C4'-P-C4' energy: -69.922 flat angles P-C4'-P energy: -47.257 tors. eta vs tors. theta energy: -100.282 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: 2, replica: 9 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -984.012173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.012173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.012173 (E_RNA) where: Base-Base interactions energy: -680.330 where: short stacking energy: -277.572 Base-Backbone interact. energy: -0.481 local terms energy: -303.201575 where: bonds (distance) C4'-P energy: -63.733 bonds (distance) P-C4' energy: -56.176 flat angles C4'-P-C4' energy: -72.366 flat angles P-C4'-P energy: -38.175 tors. eta vs tors. theta energy: -72.752 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: 3, replica: 8 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -943.701167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.701167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.701167 (E_RNA) where: Base-Base interactions energy: -657.385 where: short stacking energy: -262.298 Base-Backbone interact. energy: -2.221 local terms energy: -284.095781 where: bonds (distance) C4'-P energy: -54.280 bonds (distance) P-C4' energy: -57.443 flat angles C4'-P-C4' energy: -51.900 flat angles P-C4'-P energy: -45.314 tors. eta vs tors. theta energy: -75.159 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: 4, replica: 1 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -932.302621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.302621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.302621 (E_RNA) where: Base-Base interactions energy: -644.718 where: short stacking energy: -268.046 Base-Backbone interact. energy: -1.758 local terms energy: -285.826380 where: bonds (distance) C4'-P energy: -62.969 bonds (distance) P-C4' energy: -50.998 flat angles C4'-P-C4' energy: -60.015 flat angles P-C4'-P energy: -39.329 tors. eta vs tors. theta energy: -72.516 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: 5, replica: 3 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -864.583317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.583317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.583317 (E_RNA) where: Base-Base interactions energy: -592.691 where: short stacking energy: -254.733 Base-Backbone interact. energy: -2.104 local terms energy: -269.788507 where: bonds (distance) C4'-P energy: -57.960 bonds (distance) P-C4' energy: -52.219 flat angles C4'-P-C4' energy: -54.799 flat angles P-C4'-P energy: -31.749 tors. eta vs tors. theta energy: -73.062 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: 6, replica: 4 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -686.290774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.290774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.290774 (E_RNA) where: Base-Base interactions energy: -418.420 where: short stacking energy: -204.492 Base-Backbone interact. energy: -0.231 local terms energy: -267.640487 where: bonds (distance) C4'-P energy: -59.727 bonds (distance) P-C4' energy: -58.842 flat angles C4'-P-C4' energy: -63.570 flat angles P-C4'-P energy: -38.716 tors. eta vs tors. theta energy: -46.786 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: 7, replica: 5 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -626.009081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.009081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.009081 (E_RNA) where: Base-Base interactions energy: -407.623 where: short stacking energy: -188.307 Base-Backbone interact. energy: -1.523 local terms energy: -216.862841 where: bonds (distance) C4'-P energy: -39.816 bonds (distance) P-C4' energy: -52.497 flat angles C4'-P-C4' energy: -51.924 flat angles P-C4'-P energy: -36.678 tors. eta vs tors. theta energy: -35.948 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: 8, replica: 10 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -510.759890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.759890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.759890 (E_RNA) where: Base-Base interactions energy: -306.629 where: short stacking energy: -159.716 Base-Backbone interact. energy: -0.859 local terms energy: -203.272166 where: bonds (distance) C4'-P energy: -56.314 bonds (distance) P-C4' energy: -39.505 flat angles C4'-P-C4' energy: -55.713 flat angles P-C4'-P energy: -27.616 tors. eta vs tors. theta energy: -24.124 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: 9, replica: 7 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -285.916560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.916560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.916560 (E_RNA) where: Base-Base interactions energy: -104.095 where: short stacking energy: -90.867 Base-Backbone interact. energy: 0.679 local terms energy: -182.501006 where: bonds (distance) C4'-P energy: -53.224 bonds (distance) P-C4' energy: -54.304 flat angles C4'-P-C4' energy: -50.360 flat angles P-C4'-P energy: -29.993 tors. eta vs tors. theta energy: 5.380 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: 10, replica: 2 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -245.006433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.006433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.006433 (E_RNA) where: Base-Base interactions energy: -76.741 where: short stacking energy: -71.079 Base-Backbone interact. energy: -0.923 local terms energy: -167.342067 where: bonds (distance) C4'-P energy: -48.404 bonds (distance) P-C4' energy: -51.977 flat angles C4'-P-C4' energy: -44.295 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: 2.584 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: 1, replica: 9 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -1004.804376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.804376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.804376 (E_RNA) where: Base-Base interactions energy: -706.642 where: short stacking energy: -275.482 Base-Backbone interact. energy: -4.293 local terms energy: -293.870031 where: bonds (distance) C4'-P energy: -59.724 bonds (distance) P-C4' energy: -59.254 flat angles C4'-P-C4' energy: -66.043 flat angles P-C4'-P energy: -41.695 tors. eta vs tors. theta energy: -67.155 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: 2, replica: 6 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -997.238912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.238912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.238912 (E_RNA) where: Base-Base interactions energy: -674.860 where: short stacking energy: -322.358 Base-Backbone interact. energy: -0.313 local terms energy: -322.065826 where: bonds (distance) C4'-P energy: -61.544 bonds (distance) P-C4' energy: -60.041 flat angles C4'-P-C4' energy: -59.758 flat angles P-C4'-P energy: -42.351 tors. eta vs tors. theta energy: -98.373 Dist. restrs. and SS energy: 0.000 (S_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: 440 Temperature: 1.000000 Total energy: -963.632691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.632691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.632691 (E_RNA) where: Base-Base interactions energy: -657.528 where: short stacking energy: -272.194 Base-Backbone interact. energy: -0.873 local terms energy: -305.231634 where: bonds (distance) C4'-P energy: -58.357 bonds (distance) P-C4' energy: -60.300 flat angles C4'-P-C4' energy: -63.844 flat angles P-C4'-P energy: -47.755 tors. eta vs tors. theta energy: -74.976 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: 4, replica: 8 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -905.512297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.512297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.512297 (E_RNA) where: Base-Base interactions energy: -630.073 where: short stacking energy: -257.003 Base-Backbone interact. energy: -2.004 local terms energy: -273.435679 where: bonds (distance) C4'-P energy: -52.911 bonds (distance) P-C4' energy: -46.184 flat angles C4'-P-C4' energy: -65.217 flat angles P-C4'-P energy: -42.935 tors. eta vs tors. theta energy: -66.188 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: 5, replica: 3 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -814.109391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.109391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.109391 (E_RNA) where: Base-Base interactions energy: -538.467 where: short stacking energy: -246.237 Base-Backbone interact. energy: -0.901 local terms energy: -274.740927 where: bonds (distance) C4'-P energy: -52.913 bonds (distance) P-C4' energy: -54.400 flat angles C4'-P-C4' energy: -66.232 flat angles P-C4'-P energy: -43.045 tors. eta vs tors. theta energy: -58.150 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: 6, replica: 4 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -678.431559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.431559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.431559 (E_RNA) where: Base-Base interactions energy: -426.485 where: short stacking energy: -194.903 Base-Backbone interact. energy: 0.747 local terms energy: -252.693088 where: bonds (distance) C4'-P energy: -48.073 bonds (distance) P-C4' energy: -53.098 flat angles C4'-P-C4' energy: -68.715 flat angles P-C4'-P energy: -40.408 tors. eta vs tors. theta energy: -42.399 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: 7, replica: 5 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -665.869603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.869603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.869603 (E_RNA) where: Base-Base interactions energy: -420.087 where: short stacking energy: -199.375 Base-Backbone interact. energy: -2.496 local terms energy: -243.286722 where: bonds (distance) C4'-P energy: -45.900 bonds (distance) P-C4' energy: -56.426 flat angles C4'-P-C4' energy: -61.394 flat angles P-C4'-P energy: -31.910 tors. eta vs tors. theta energy: -47.658 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: 8, replica: 10 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -541.568669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.568669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.568669 (E_RNA) where: Base-Base interactions energy: -335.799 where: short stacking energy: -128.557 Base-Backbone interact. energy: 0.202 local terms energy: -205.971052 where: bonds (distance) C4'-P energy: -42.947 bonds (distance) P-C4' energy: -55.387 flat angles C4'-P-C4' energy: -54.389 flat angles P-C4'-P energy: -35.483 tors. eta vs tors. theta energy: -17.766 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: 9, replica: 2 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -286.372194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.372194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.372194 (E_RNA) where: Base-Base interactions energy: -108.445 where: short stacking energy: -90.519 Base-Backbone interact. energy: 3.614 local terms energy: -181.541692 where: bonds (distance) C4'-P energy: -53.470 bonds (distance) P-C4' energy: -55.969 flat angles C4'-P-C4' energy: -42.990 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -1.490 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: 10, replica: 7 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -268.722546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.722546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.722546 (E_RNA) where: Base-Base interactions energy: -104.635 where: short stacking energy: -76.430 Base-Backbone interact. energy: 1.194 local terms energy: -165.281469 where: bonds (distance) C4'-P energy: -44.431 bonds (distance) P-C4' energy: -50.821 flat angles C4'-P-C4' energy: -50.796 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: 1.431 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: 9 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -1019.217392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.217392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.217392 (E_RNA) where: Base-Base interactions energy: -709.720 where: short stacking energy: -269.846 Base-Backbone interact. energy: -1.204 local terms energy: -308.294098 where: bonds (distance) C4'-P energy: -61.732 bonds (distance) P-C4' energy: -62.510 flat angles C4'-P-C4' energy: -69.850 flat angles P-C4'-P energy: -48.895 tors. eta vs tors. theta energy: -65.307 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: 2, replica: 6 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -985.745007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.745007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.745007 (E_RNA) where: Base-Base interactions energy: -646.301 where: short stacking energy: -301.818 Base-Backbone interact. energy: 2.415 local terms energy: -341.858573 where: bonds (distance) C4'-P energy: -57.709 bonds (distance) P-C4' energy: -68.102 flat angles C4'-P-C4' energy: -74.552 flat angles P-C4'-P energy: -45.521 tors. eta vs tors. theta energy: -95.975 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: 3, replica: 1 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -977.898982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.898982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.898982 (E_RNA) where: Base-Base interactions energy: -683.630 where: short stacking energy: -283.969 Base-Backbone interact. energy: -0.163 local terms energy: -294.106715 where: bonds (distance) C4'-P energy: -56.988 bonds (distance) P-C4' energy: -63.114 flat angles C4'-P-C4' energy: -54.849 flat angles P-C4'-P energy: -44.414 tors. eta vs tors. theta energy: -74.740 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: 8 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -868.762624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.762624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.762624 (E_RNA) where: Base-Base interactions energy: -584.412 where: short stacking energy: -237.954 Base-Backbone interact. energy: -0.845 local terms energy: -283.505560 where: bonds (distance) C4'-P energy: -47.404 bonds (distance) P-C4' energy: -62.309 flat angles C4'-P-C4' energy: -63.713 flat angles P-C4'-P energy: -42.469 tors. eta vs tors. theta energy: -67.611 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: 3 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -798.617154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.617154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.617154 (E_RNA) where: Base-Base interactions energy: -533.627 where: short stacking energy: -236.977 Base-Backbone interact. energy: -0.383 local terms energy: -264.606738 where: bonds (distance) C4'-P energy: -46.688 bonds (distance) P-C4' energy: -51.906 flat angles C4'-P-C4' energy: -67.303 flat angles P-C4'-P energy: -43.235 tors. eta vs tors. theta energy: -55.475 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: 6, replica: 4 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -662.722428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.722428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.722428 (E_RNA) where: Base-Base interactions energy: -433.616 where: short stacking energy: -195.620 Base-Backbone interact. energy: -1.624 local terms energy: -227.481605 where: bonds (distance) C4'-P energy: -55.886 bonds (distance) P-C4' energy: -52.921 flat angles C4'-P-C4' energy: -53.756 flat angles P-C4'-P energy: -28.276 tors. eta vs tors. theta energy: -36.643 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: 5 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -615.528391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.528391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.528391 (E_RNA) where: Base-Base interactions energy: -403.767 where: short stacking energy: -167.522 Base-Backbone interact. energy: -1.437 local terms energy: -210.323848 where: bonds (distance) C4'-P energy: -41.852 bonds (distance) P-C4' energy: -51.812 flat angles C4'-P-C4' energy: -52.107 flat angles P-C4'-P energy: -38.771 tors. eta vs tors. theta energy: -25.783 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: 441 Temperature: 1.250000 Total energy: -565.213746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.213746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.213746 (E_RNA) where: Base-Base interactions energy: -346.891 where: short stacking energy: -160.767 Base-Backbone interact. energy: 3.797 local terms energy: -222.120018 where: bonds (distance) C4'-P energy: -59.314 bonds (distance) P-C4' energy: -50.026 flat angles C4'-P-C4' energy: -53.731 flat angles P-C4'-P energy: -30.014 tors. eta vs tors. theta energy: -29.035 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: 9, replica: 2 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -290.234320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.234320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.234320 (E_RNA) where: Base-Base interactions energy: -128.214 where: short stacking energy: -83.977 Base-Backbone interact. energy: -0.668 local terms energy: -161.352299 where: bonds (distance) C4'-P energy: -32.590 bonds (distance) P-C4' energy: -59.067 flat angles C4'-P-C4' energy: -40.502 flat angles P-C4'-P energy: -32.686 tors. eta vs tors. theta energy: 3.493 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: 7 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -264.366893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.366893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.366893 (E_RNA) where: Base-Base interactions energy: -85.664 where: short stacking energy: -84.372 Base-Backbone interact. energy: -2.935 local terms energy: -175.768068 where: bonds (distance) C4'-P energy: -56.778 bonds (distance) P-C4' energy: -49.865 flat angles C4'-P-C4' energy: -39.095 flat angles P-C4'-P energy: -34.083 tors. eta vs tors. theta energy: 4.053 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: 1, replica: 9 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -1019.123298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.123298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.123298 (E_RNA) where: Base-Base interactions energy: -715.902 where: short stacking energy: -278.827 Base-Backbone interact. energy: -0.861 local terms energy: -302.360078 where: bonds (distance) C4'-P energy: -53.808 bonds (distance) P-C4' energy: -69.023 flat angles C4'-P-C4' energy: -61.533 flat angles P-C4'-P energy: -47.057 tors. eta vs tors. theta energy: -70.939 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: 2, replica: 6 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -960.364188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.364188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.364188 (E_RNA) where: Base-Base interactions energy: -628.606 where: short stacking energy: -290.977 Base-Backbone interact. energy: 0.006 local terms energy: -331.764157 where: bonds (distance) C4'-P energy: -55.005 bonds (distance) P-C4' energy: -63.090 flat angles C4'-P-C4' energy: -70.644 flat angles P-C4'-P energy: -50.926 tors. eta vs tors. theta energy: -92.099 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: 1 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -973.263608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.263608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.263608 (E_RNA) where: Base-Base interactions energy: -666.968 where: short stacking energy: -267.043 Base-Backbone interact. energy: -1.017 local terms energy: -305.278107 where: bonds (distance) C4'-P energy: -60.667 bonds (distance) P-C4' energy: -70.467 flat angles C4'-P-C4' energy: -63.082 flat angles P-C4'-P energy: -32.580 tors. eta vs tors. theta energy: -78.483 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: 4, replica: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -896.260116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.260116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.260116 (E_RNA) where: Base-Base interactions energy: -616.006 where: short stacking energy: -257.336 Base-Backbone interact. energy: -1.443 local terms energy: -278.811130 where: bonds (distance) C4'-P energy: -49.302 bonds (distance) P-C4' energy: -50.352 flat angles C4'-P-C4' energy: -66.873 flat angles P-C4'-P energy: -36.042 tors. eta vs tors. theta energy: -76.242 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: 5, replica: 3 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -807.450235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.450235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.450235 (E_RNA) where: Base-Base interactions energy: -542.635 where: short stacking energy: -231.280 Base-Backbone interact. energy: 2.352 local terms energy: -267.166946 where: bonds (distance) C4'-P energy: -52.085 bonds (distance) P-C4' energy: -55.363 flat angles C4'-P-C4' energy: -59.417 flat angles P-C4'-P energy: -40.575 tors. eta vs tors. theta energy: -59.728 Dist. restrs. and SS energy: 0.000 (S_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: 442 Temperature: 1.150000 Total energy: -648.778159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.778159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.778159 (E_RNA) where: Base-Base interactions energy: -415.978 where: short stacking energy: -168.362 Base-Backbone interact. energy: -1.541 local terms energy: -231.258779 where: bonds (distance) C4'-P energy: -48.614 bonds (distance) P-C4' energy: -59.163 flat angles C4'-P-C4' energy: -59.756 flat angles P-C4'-P energy: -32.808 tors. eta vs tors. theta energy: -30.918 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: 7, replica: 10 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -522.920496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.920496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.920496 (E_RNA) where: Base-Base interactions energy: -328.869 where: short stacking energy: -143.409 Base-Backbone interact. energy: 1.042 local terms energy: -195.092991 where: bonds (distance) C4'-P energy: -55.589 bonds (distance) P-C4' energy: -54.490 flat angles C4'-P-C4' energy: -41.163 flat angles P-C4'-P energy: -38.234 tors. eta vs tors. theta energy: -5.617 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: 5 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -602.711401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.711401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.711401 (E_RNA) where: Base-Base interactions energy: -379.918 where: short stacking energy: -186.851 Base-Backbone interact. energy: -1.982 local terms energy: -220.811508 where: bonds (distance) C4'-P energy: -55.684 bonds (distance) P-C4' energy: -51.358 flat angles C4'-P-C4' energy: -41.376 flat angles P-C4'-P energy: -30.106 tors. eta vs tors. theta energy: -42.289 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: 7 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -278.028387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.028387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.028387 (E_RNA) where: Base-Base interactions energy: -100.293 where: short stacking energy: -93.586 Base-Backbone interact. energy: 2.063 local terms energy: -179.798717 where: bonds (distance) C4'-P energy: -59.972 bonds (distance) P-C4' energy: -55.418 flat angles C4'-P-C4' energy: -38.667 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -0.693 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: 10, replica: 2 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -293.348813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.348813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.348813 (E_RNA) where: Base-Base interactions energy: -128.896 where: short stacking energy: -92.924 Base-Backbone interact. energy: 1.956 local terms energy: -166.408729 where: bonds (distance) C4'-P energy: -37.732 bonds (distance) P-C4' energy: -59.856 flat angles C4'-P-C4' energy: -36.871 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -5.271 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: 1, replica: 9 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -1003.874096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.874096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.874096 (E_RNA) where: Base-Base interactions energy: -685.713 where: short stacking energy: -285.020 Base-Backbone interact. energy: -1.972 local terms energy: -316.188822 where: bonds (distance) C4'-P energy: -59.898 bonds (distance) P-C4' energy: -64.113 flat angles C4'-P-C4' energy: -65.233 flat angles P-C4'-P energy: -52.496 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: 2, replica: 1 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -1004.526966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.526966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.526966 (E_RNA) where: Base-Base interactions energy: -690.545 where: short stacking energy: -311.817 Base-Backbone interact. energy: -0.671 local terms energy: -313.311026 where: bonds (distance) C4'-P energy: -55.992 bonds (distance) P-C4' energy: -59.206 flat angles C4'-P-C4' energy: -64.102 flat angles P-C4'-P energy: -45.374 tors. eta vs tors. theta energy: -88.637 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: 3, replica: 6 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -945.558852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.558852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.558852 (E_RNA) where: Base-Base interactions energy: -624.842 where: short stacking energy: -268.166 Base-Backbone interact. energy: 1.200 local terms energy: -321.916937 where: bonds (distance) C4'-P energy: -59.790 bonds (distance) P-C4' energy: -60.025 flat angles C4'-P-C4' energy: -75.000 flat angles P-C4'-P energy: -41.650 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: 4, replica: 8 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -866.697232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.697232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.697232 (E_RNA) where: Base-Base interactions energy: -590.157 where: short stacking energy: -261.754 Base-Backbone interact. energy: -1.368 local terms energy: -275.172588 where: bonds (distance) C4'-P energy: -49.546 bonds (distance) P-C4' energy: -50.815 flat angles C4'-P-C4' energy: -66.441 flat angles P-C4'-P energy: -42.601 tors. eta vs tors. theta energy: -65.770 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: 5, replica: 3 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -820.120965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.120965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.120965 (E_RNA) where: Base-Base interactions energy: -566.464 where: short stacking energy: -251.541 Base-Backbone interact. energy: 1.521 local terms energy: -255.177851 where: bonds (distance) C4'-P energy: -45.828 bonds (distance) P-C4' energy: -48.231 flat angles C4'-P-C4' energy: -61.714 flat angles P-C4'-P energy: -41.453 tors. eta vs tors. theta energy: -57.952 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: 4 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -667.524401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.524401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.524401 (E_RNA) where: Base-Base interactions energy: -433.522 where: short stacking energy: -202.245 Base-Backbone interact. energy: -1.308 local terms energy: -232.695026 where: bonds (distance) C4'-P energy: -56.547 bonds (distance) P-C4' energy: -48.356 flat angles C4'-P-C4' energy: -43.460 flat angles P-C4'-P energy: -47.187 tors. eta vs tors. theta energy: -37.144 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: 7, replica: 10 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -532.422663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.422663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.422663 (E_RNA) where: Base-Base interactions energy: -316.580 where: short stacking energy: -157.806 Base-Backbone interact. energy: -1.288 local terms energy: -214.555148 where: bonds (distance) C4'-P energy: -46.226 bonds (distance) P-C4' energy: -62.067 flat angles C4'-P-C4' energy: -54.460 flat angles P-C4'-P energy: -31.267 tors. eta vs tors. theta energy: -20.535 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: 8, replica: 5 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -594.352275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.352275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.352275 (E_RNA) where: Base-Base interactions energy: -386.589 where: short stacking energy: -180.724 Base-Backbone interact. energy: -0.697 local terms energy: -207.067064 where: bonds (distance) C4'-P energy: -42.264 bonds (distance) P-C4' energy: -51.199 flat angles C4'-P-C4' energy: -53.643 flat angles P-C4'-P energy: -31.472 tors. eta vs tors. theta energy: -28.488 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: 9, replica: 7 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -292.129801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.129801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.129801 (E_RNA) where: Base-Base interactions energy: -96.597 where: short stacking energy: -81.739 Base-Backbone interact. energy: 1.949 local terms energy: -197.481843 where: bonds (distance) C4'-P energy: -60.280 bonds (distance) P-C4' energy: -55.301 flat angles C4'-P-C4' energy: -45.430 flat angles P-C4'-P energy: -34.719 tors. eta vs tors. theta energy: -1.752 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: 10, replica: 2 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -251.716237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.716237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.716237 (E_RNA) where: Base-Base interactions energy: -98.040 where: short stacking energy: -80.557 Base-Backbone interact. energy: 0.460 local terms energy: -154.136180 where: bonds (distance) C4'-P energy: -49.910 bonds (distance) P-C4' energy: -48.931 flat angles C4'-P-C4' energy: -47.725 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: 11.393 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: 1, replica: 1 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -1016.677507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.677507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.677507 (E_RNA) where: Base-Base interactions energy: -702.259 where: short stacking energy: -302.597 Base-Backbone interact. energy: -1.248 local terms energy: -313.170774 where: bonds (distance) C4'-P energy: -67.189 bonds (distance) P-C4' energy: -61.290 flat angles C4'-P-C4' energy: -64.425 flat angles P-C4'-P energy: -40.128 tors. eta vs tors. theta energy: -80.139 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: 2, replica: 9 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -984.891336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.891336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.891336 (E_RNA) where: Base-Base interactions energy: -685.957 where: short stacking energy: -282.359 Base-Backbone interact. energy: -1.116 local terms energy: -297.818318 where: bonds (distance) C4'-P energy: -50.496 bonds (distance) P-C4' energy: -60.654 flat angles C4'-P-C4' energy: -68.283 flat angles P-C4'-P energy: -46.891 tors. eta vs tors. theta energy: -71.494 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: 3, replica: 6 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -932.278397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.278397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.278397 (E_RNA) where: Base-Base interactions energy: -611.432 where: short stacking energy: -279.972 Base-Backbone interact. energy: -1.248 local terms energy: -319.598057 where: bonds (distance) C4'-P energy: -58.759 bonds (distance) P-C4' energy: -56.556 flat angles C4'-P-C4' energy: -65.359 flat angles P-C4'-P energy: -45.829 tors. eta vs tors. theta energy: -93.095 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: 444 Temperature: 1.050000 Total energy: -896.757859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.757859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.757859 (E_RNA) where: Base-Base interactions energy: -619.564 where: short stacking energy: -262.160 Base-Backbone interact. energy: -1.212 local terms energy: -275.981845 where: bonds (distance) C4'-P energy: -51.098 bonds (distance) P-C4' energy: -50.736 flat angles C4'-P-C4' energy: -65.034 flat angles P-C4'-P energy: -43.089 tors. eta vs tors. theta energy: -66.026 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: 5, replica: 3 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -828.806598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.806598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.806598 (E_RNA) where: Base-Base interactions energy: -555.813 where: short stacking energy: -227.734 Base-Backbone interact. energy: -0.423 local terms energy: -272.570605 where: bonds (distance) C4'-P energy: -40.058 bonds (distance) P-C4' energy: -62.500 flat angles C4'-P-C4' energy: -68.811 flat angles P-C4'-P energy: -38.016 tors. eta vs tors. theta energy: -63.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -737.478650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.478650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.478650 (E_RNA) where: Base-Base interactions energy: -463.380 where: short stacking energy: -213.344 Base-Backbone interact. energy: -0.655 local terms energy: -273.443545 where: bonds (distance) C4'-P energy: -57.753 bonds (distance) P-C4' energy: -57.355 flat angles C4'-P-C4' energy: -63.989 flat angles P-C4'-P energy: -38.242 tors. eta vs tors. theta energy: -56.103 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: 7, replica: 5 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -605.685693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.685693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.685693 (E_RNA) where: Base-Base interactions energy: -363.399 where: short stacking energy: -156.488 Base-Backbone interact. energy: -0.830 local terms energy: -241.456640 where: bonds (distance) C4'-P energy: -60.504 bonds (distance) P-C4' energy: -50.693 flat angles C4'-P-C4' energy: -53.224 flat angles P-C4'-P energy: -33.605 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: 10 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -521.853040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.853040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.853040 (E_RNA) where: Base-Base interactions energy: -313.719 where: short stacking energy: -140.855 Base-Backbone interact. energy: -0.359 local terms energy: -207.775442 where: bonds (distance) C4'-P energy: -56.487 bonds (distance) P-C4' energy: -49.300 flat angles C4'-P-C4' energy: -52.478 flat angles P-C4'-P energy: -34.319 tors. eta vs tors. theta energy: -15.192 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: 7 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -269.195764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.195764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.195764 (E_RNA) where: Base-Base interactions energy: -88.187 where: short stacking energy: -78.552 Base-Backbone interact. energy: -0.809 local terms energy: -180.199768 where: bonds (distance) C4'-P energy: -49.993 bonds (distance) P-C4' energy: -53.082 flat angles C4'-P-C4' energy: -44.502 flat angles P-C4'-P energy: -30.630 tors. eta vs tors. theta energy: -1.992 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: 10, replica: 2 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -256.223495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.223495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.223495 (E_RNA) where: Base-Base interactions energy: -96.162 where: short stacking energy: -75.396 Base-Backbone interact. energy: 5.419 local terms energy: -165.481228 where: bonds (distance) C4'-P energy: -42.921 bonds (distance) P-C4' energy: -47.691 flat angles C4'-P-C4' energy: -50.868 flat angles P-C4'-P energy: -37.761 tors. eta vs tors. theta energy: 13.761 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: 1 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -1006.833133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.833133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.833133 (E_RNA) where: Base-Base interactions energy: -698.746 where: short stacking energy: -304.560 Base-Backbone interact. energy: -1.047 local terms energy: -307.040732 where: bonds (distance) C4'-P energy: -60.375 bonds (distance) P-C4' energy: -56.950 flat angles C4'-P-C4' energy: -59.495 flat angles P-C4'-P energy: -47.298 tors. eta vs tors. theta energy: -82.922 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: 2, replica: 6 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -947.593395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.593395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.593395 (E_RNA) where: Base-Base interactions energy: -637.030 where: short stacking energy: -280.063 Base-Backbone interact. energy: 0.220 local terms energy: -310.784270 where: bonds (distance) C4'-P energy: -64.066 bonds (distance) P-C4' energy: -60.050 flat angles C4'-P-C4' energy: -67.158 flat angles P-C4'-P energy: -36.961 tors. eta vs tors. theta energy: -82.549 Dist. restrs. and SS energy: 0.000 (S_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: 445 Temperature: 1.000000 Total energy: -945.198904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.198904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.198904 (E_RNA) where: Base-Base interactions energy: -652.266 where: short stacking energy: -270.284 Base-Backbone interact. energy: -3.364 local terms energy: -289.568274 where: bonds (distance) C4'-P energy: -53.345 bonds (distance) P-C4' energy: -45.464 flat angles C4'-P-C4' energy: -66.043 flat angles P-C4'-P energy: -44.073 tors. eta vs tors. theta energy: -80.643 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: 4, replica: 3 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -847.512999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.512999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.512999 (E_RNA) where: Base-Base interactions energy: -565.207 where: short stacking energy: -255.522 Base-Backbone interact. energy: -1.482 local terms energy: -280.823283 where: bonds (distance) C4'-P energy: -48.503 bonds (distance) P-C4' energy: -57.226 flat angles C4'-P-C4' energy: -64.480 flat angles P-C4'-P energy: -45.276 tors. eta vs tors. theta energy: -65.338 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: 5, replica: 8 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -851.927381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.927381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.927381 (E_RNA) where: Base-Base interactions energy: -585.534 where: short stacking energy: -241.114 Base-Backbone interact. energy: -1.177 local terms energy: -265.216459 where: bonds (distance) C4'-P energy: -36.829 bonds (distance) P-C4' energy: -58.281 flat angles C4'-P-C4' energy: -59.409 flat angles P-C4'-P energy: -47.295 tors. eta vs tors. theta energy: -63.403 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: 4 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -712.889601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.889601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.889601 (E_RNA) where: Base-Base interactions energy: -481.175 where: short stacking energy: -204.619 Base-Backbone interact. energy: -0.684 local terms energy: -231.030665 where: bonds (distance) C4'-P energy: -49.108 bonds (distance) P-C4' energy: -50.859 flat angles C4'-P-C4' energy: -51.307 flat angles P-C4'-P energy: -34.615 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: 7, replica: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -622.835810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.835810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.835810 (E_RNA) where: Base-Base interactions energy: -385.661 where: short stacking energy: -175.854 Base-Backbone interact. energy: -0.483 local terms energy: -236.691633 where: bonds (distance) C4'-P energy: -45.914 bonds (distance) P-C4' energy: -67.762 flat angles C4'-P-C4' energy: -52.562 flat angles P-C4'-P energy: -38.391 tors. eta vs tors. theta energy: -32.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -544.248007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.248007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.248007 (E_RNA) where: Base-Base interactions energy: -324.976 where: short stacking energy: -161.532 Base-Backbone interact. energy: -4.193 local terms energy: -215.079116 where: bonds (distance) C4'-P energy: -52.447 bonds (distance) P-C4' energy: -51.282 flat angles C4'-P-C4' energy: -47.556 flat angles P-C4'-P energy: -35.578 tors. eta vs tors. theta energy: -28.216 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: 9, replica: 7 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -267.416490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.416490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.416490 (E_RNA) where: Base-Base interactions energy: -105.690 where: short stacking energy: -86.577 Base-Backbone interact. energy: -0.916 local terms energy: -160.810487 where: bonds (distance) C4'-P energy: -41.846 bonds (distance) P-C4' energy: -48.197 flat angles C4'-P-C4' energy: -42.320 flat angles P-C4'-P energy: -34.648 tors. eta vs tors. theta energy: 6.201 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: 10, replica: 2 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -271.591510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.591510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.591510 (E_RNA) where: Base-Base interactions energy: -122.512 where: short stacking energy: -89.706 Base-Backbone interact. energy: -0.800 local terms energy: -148.279931 where: bonds (distance) C4'-P energy: -47.555 bonds (distance) P-C4' energy: -34.471 flat angles C4'-P-C4' energy: -39.718 flat angles P-C4'-P energy: -28.341 tors. eta vs tors. theta energy: 1.805 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: 1, replica: 1 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -1019.997171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.997171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.997171 (E_RNA) where: Base-Base interactions energy: -701.330 where: short stacking energy: -302.640 Base-Backbone interact. energy: -1.500 local terms energy: -317.167039 where: bonds (distance) C4'-P energy: -62.497 bonds (distance) P-C4' energy: -58.438 flat angles C4'-P-C4' energy: -69.045 flat angles P-C4'-P energy: -43.774 tors. eta vs tors. theta energy: -83.413 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: 2, replica: 6 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -972.823680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.823680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.823680 (E_RNA) where: Base-Base interactions energy: -647.002 where: short stacking energy: -294.766 Base-Backbone interact. energy: -0.719 local terms energy: -325.102986 where: bonds (distance) C4'-P energy: -60.241 bonds (distance) P-C4' energy: -63.176 flat angles C4'-P-C4' energy: -73.039 flat angles P-C4'-P energy: -44.217 tors. eta vs tors. theta energy: -84.430 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: 3, replica: 9 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -943.276944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.276944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.276944 (E_RNA) where: Base-Base interactions energy: -670.082 where: short stacking energy: -257.428 Base-Backbone interact. energy: -4.884 local terms energy: -268.311053 where: bonds (distance) C4'-P energy: -53.213 bonds (distance) P-C4' energy: -56.284 flat angles C4'-P-C4' energy: -58.463 flat angles P-C4'-P energy: -31.756 tors. eta vs tors. theta energy: -68.595 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: 3 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -862.438724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.438724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.438724 (E_RNA) where: Base-Base interactions energy: -569.141 where: short stacking energy: -254.754 Base-Backbone interact. energy: -2.367 local terms energy: -290.930049 where: bonds (distance) C4'-P energy: -47.034 bonds (distance) P-C4' energy: -52.844 flat angles C4'-P-C4' energy: -70.291 flat angles P-C4'-P energy: -48.215 tors. eta vs tors. theta energy: -72.547 Dist. restrs. and SS energy: 0.000 (S_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: 446 Temperature: 1.100000 Total energy: -851.658339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.658339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.658339 (E_RNA) where: Base-Base interactions energy: -583.466 where: short stacking energy: -225.561 Base-Backbone interact. energy: -1.913 local terms energy: -266.279392 where: bonds (distance) C4'-P energy: -55.980 bonds (distance) P-C4' energy: -50.410 flat angles C4'-P-C4' energy: -57.815 flat angles P-C4'-P energy: -44.447 tors. eta vs tors. theta energy: -57.627 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: 6, replica: 4 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -748.917246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.917246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.917246 (E_RNA) where: Base-Base interactions energy: -493.212 where: short stacking energy: -235.109 Base-Backbone interact. energy: -2.133 local terms energy: -253.572027 where: bonds (distance) C4'-P energy: -40.292 bonds (distance) P-C4' energy: -57.345 flat angles C4'-P-C4' energy: -58.161 flat angles P-C4'-P energy: -41.553 tors. eta vs tors. theta energy: -56.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -622.386586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.386586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.386586 (E_RNA) where: Base-Base interactions energy: -376.983 where: short stacking energy: -185.808 Base-Backbone interact. energy: -0.152 local terms energy: -245.251884 where: bonds (distance) C4'-P energy: -51.089 bonds (distance) P-C4' energy: -52.562 flat angles C4'-P-C4' energy: -60.053 flat angles P-C4'-P energy: -31.350 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -516.218048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.218048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.218048 (E_RNA) where: Base-Base interactions energy: -290.641 where: short stacking energy: -152.219 Base-Backbone interact. energy: -1.157 local terms energy: -224.420104 where: bonds (distance) C4'-P energy: -51.150 bonds (distance) P-C4' energy: -62.275 flat angles C4'-P-C4' energy: -48.470 flat angles P-C4'-P energy: -36.983 tors. eta vs tors. theta energy: -25.543 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: 9, replica: 7 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -293.975314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.975314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.975314 (E_RNA) where: Base-Base interactions energy: -123.474 where: short stacking energy: -91.117 Base-Backbone interact. energy: 1.254 local terms energy: -171.754794 where: bonds (distance) C4'-P energy: -48.620 bonds (distance) P-C4' energy: -65.281 flat angles C4'-P-C4' energy: -36.871 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: 1.283 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: 10, replica: 2 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -308.789007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.789007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.789007 (E_RNA) where: Base-Base interactions energy: -119.292 where: short stacking energy: -81.802 Base-Backbone interact. energy: -0.941 local terms energy: -188.555774 where: bonds (distance) C4'-P energy: -57.672 bonds (distance) P-C4' energy: -53.851 flat angles C4'-P-C4' energy: -46.709 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -5.601 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: 1, replica: 1 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -1005.429353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.429353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.429353 (E_RNA) where: Base-Base interactions energy: -685.301 where: short stacking energy: -303.062 Base-Backbone interact. energy: -0.597 local terms energy: -319.531776 where: bonds (distance) C4'-P energy: -63.291 bonds (distance) P-C4' energy: -60.196 flat angles C4'-P-C4' energy: -65.566 flat angles P-C4'-P energy: -47.162 tors. eta vs tors. theta energy: -83.317 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: 9 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -972.847191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.847191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.847191 (E_RNA) where: Base-Base interactions energy: -687.105 where: short stacking energy: -271.044 Base-Backbone interact. energy: -2.553 local terms energy: -283.189144 where: bonds (distance) C4'-P energy: -61.579 bonds (distance) P-C4' energy: -53.177 flat angles C4'-P-C4' energy: -60.230 flat angles P-C4'-P energy: -31.058 tors. eta vs tors. theta energy: -77.146 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: 6 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -957.036869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.036869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.036869 (E_RNA) where: Base-Base interactions energy: -646.339 where: short stacking energy: -291.614 Base-Backbone interact. energy: -0.138 local terms energy: -310.559932 where: bonds (distance) C4'-P energy: -55.073 bonds (distance) P-C4' energy: -56.105 flat angles C4'-P-C4' energy: -65.037 flat angles P-C4'-P energy: -41.867 tors. eta vs tors. theta energy: -92.478 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: 4, replica: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -857.616918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.616918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.616918 (E_RNA) where: Base-Base interactions energy: -581.982 where: short stacking energy: -265.999 Base-Backbone interact. energy: -1.737 local terms energy: -273.898343 where: bonds (distance) C4'-P energy: -52.977 bonds (distance) P-C4' energy: -49.062 flat angles C4'-P-C4' energy: -63.383 flat angles P-C4'-P energy: -41.458 tors. eta vs tors. theta energy: -67.018 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: 8 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -874.467464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.467464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.467464 (E_RNA) where: Base-Base interactions energy: -594.028 where: short stacking energy: -245.378 Base-Backbone interact. energy: -0.662 local terms energy: -279.777882 where: bonds (distance) C4'-P energy: -60.129 bonds (distance) P-C4' energy: -53.567 flat angles C4'-P-C4' energy: -63.842 flat angles P-C4'-P energy: -37.811 tors. eta vs tors. theta energy: -64.429 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: 4 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -684.091212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.091212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.091212 (E_RNA) where: Base-Base interactions energy: -448.006 where: short stacking energy: -203.864 Base-Backbone interact. energy: -1.410 local terms energy: -234.675399 where: bonds (distance) C4'-P energy: -53.010 bonds (distance) P-C4' energy: -58.252 flat angles C4'-P-C4' energy: -48.929 flat angles P-C4'-P energy: -33.105 tors. eta vs tors. theta energy: -41.379 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: 5 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -600.816799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.816799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.816799 (E_RNA) where: Base-Base interactions energy: -385.690 where: short stacking energy: -167.977 Base-Backbone interact. energy: -1.481 local terms energy: -213.646311 where: bonds (distance) C4'-P energy: -55.563 bonds (distance) P-C4' energy: -53.672 flat angles C4'-P-C4' energy: -47.055 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -33.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -522.248288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.248288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.248288 (E_RNA) where: Base-Base interactions energy: -291.575 where: short stacking energy: -146.066 Base-Backbone interact. energy: -0.249 local terms energy: -230.424613 where: bonds (distance) C4'-P energy: -55.017 bonds (distance) P-C4' energy: -60.803 flat angles C4'-P-C4' energy: -45.589 flat angles P-C4'-P energy: -38.519 tors. eta vs tors. theta energy: -30.497 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: 9, replica: 7 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -302.504606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.504606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.504606 (E_RNA) where: Base-Base interactions energy: -110.872 where: short stacking energy: -88.463 Base-Backbone interact. energy: -1.234 local terms energy: -190.398504 where: bonds (distance) C4'-P energy: -54.356 bonds (distance) P-C4' energy: -61.307 flat angles C4'-P-C4' energy: -50.623 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -3.282 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: 2 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -261.728242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.728242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.728242 (E_RNA) where: Base-Base interactions energy: -98.010 where: short stacking energy: -75.558 Base-Backbone interact. energy: 2.654 local terms energy: -166.372593 where: bonds (distance) C4'-P energy: -56.139 bonds (distance) P-C4' energy: -52.698 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -5.611 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: 9 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -999.768326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.768326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.768326 (E_RNA) where: Base-Base interactions energy: -686.626 where: short stacking energy: -275.486 Base-Backbone interact. energy: -2.457 local terms energy: -310.684718 where: bonds (distance) C4'-P energy: -58.542 bonds (distance) P-C4' energy: -67.481 flat angles C4'-P-C4' energy: -60.572 flat angles P-C4'-P energy: -45.532 tors. eta vs tors. theta energy: -78.558 Dist. restrs. and SS energy: 0.000 (S_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: 448 Temperature: 0.950000 Total energy: -995.933770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.933770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.933770 (E_RNA) where: Base-Base interactions energy: -684.246 where: short stacking energy: -280.612 Base-Backbone interact. energy: -0.692 local terms energy: -310.996694 where: bonds (distance) C4'-P energy: -56.215 bonds (distance) P-C4' energy: -64.972 flat angles C4'-P-C4' energy: -61.589 flat angles P-C4'-P energy: -45.663 tors. eta vs tors. theta energy: -82.557 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: 3, replica: 6 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -949.653479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.653479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.653479 (E_RNA) where: Base-Base interactions energy: -636.329 where: short stacking energy: -293.960 Base-Backbone interact. energy: -1.012 local terms energy: -312.313151 where: bonds (distance) C4'-P energy: -59.461 bonds (distance) P-C4' energy: -59.314 flat angles C4'-P-C4' energy: -65.732 flat angles P-C4'-P energy: -41.225 tors. eta vs tors. theta energy: -86.581 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: 4, replica: 3 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -875.028055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.028055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.028055 (E_RNA) where: Base-Base interactions energy: -586.419 where: short stacking energy: -270.358 Base-Backbone interact. energy: 1.544 local terms energy: -290.153221 where: bonds (distance) C4'-P energy: -57.506 bonds (distance) P-C4' energy: -58.344 flat angles C4'-P-C4' energy: -63.433 flat angles P-C4'-P energy: -42.264 tors. eta vs tors. theta energy: -68.606 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: 5, replica: 8 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -856.372224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.372224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.372224 (E_RNA) where: Base-Base interactions energy: -590.495 where: short stacking energy: -254.175 Base-Backbone interact. energy: -1.276 local terms energy: -264.601778 where: bonds (distance) C4'-P energy: -56.705 bonds (distance) P-C4' energy: -48.608 flat angles C4'-P-C4' energy: -57.760 flat angles P-C4'-P energy: -42.390 tors. eta vs tors. theta energy: -59.139 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: 6, replica: 4 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -725.939898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.939898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.939898 (E_RNA) where: Base-Base interactions energy: -465.601 where: short stacking energy: -216.706 Base-Backbone interact. energy: -0.291 local terms energy: -260.047557 where: bonds (distance) C4'-P energy: -50.831 bonds (distance) P-C4' energy: -58.455 flat angles C4'-P-C4' energy: -66.186 flat angles P-C4'-P energy: -39.663 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: 7, replica: 5 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -617.876326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.876326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.876326 (E_RNA) where: Base-Base interactions energy: -412.822 where: short stacking energy: -175.917 Base-Backbone interact. energy: 6.576 local terms energy: -211.629816 where: bonds (distance) C4'-P energy: -35.778 bonds (distance) P-C4' energy: -53.530 flat angles C4'-P-C4' energy: -52.534 flat angles P-C4'-P energy: -33.793 tors. eta vs tors. theta energy: -35.994 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: 448 Temperature: 1.250000 Total energy: -537.245961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.245961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.245961 (E_RNA) where: Base-Base interactions energy: -334.354 where: short stacking energy: -159.332 Base-Backbone interact. energy: -0.434 local terms energy: -202.457750 where: bonds (distance) C4'-P energy: -61.704 bonds (distance) P-C4' energy: -55.660 flat angles C4'-P-C4' energy: -35.992 flat angles P-C4'-P energy: -30.086 tors. eta vs tors. theta energy: -19.016 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: 9, replica: 7 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -275.010505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.010505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.010505 (E_RNA) where: Base-Base interactions energy: -102.094 where: short stacking energy: -73.035 Base-Backbone interact. energy: -1.581 local terms energy: -171.336014 where: bonds (distance) C4'-P energy: -45.830 bonds (distance) P-C4' energy: -56.467 flat angles C4'-P-C4' energy: -38.921 flat angles P-C4'-P energy: -32.788 tors. eta vs tors. theta energy: 2.670 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: 10, replica: 2 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -254.991355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.991355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.991355 (E_RNA) where: Base-Base interactions energy: -93.065 where: short stacking energy: -75.536 Base-Backbone interact. energy: -0.630 local terms energy: -161.296344 where: bonds (distance) C4'-P energy: -49.220 bonds (distance) P-C4' energy: -54.965 flat angles C4'-P-C4' energy: -49.027 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: 4.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -1000.921681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.921681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.921681 (E_RNA) where: Base-Base interactions energy: -691.337 where: short stacking energy: -289.857 Base-Backbone interact. energy: -0.669 local terms energy: -308.916247 where: bonds (distance) C4'-P energy: -65.076 bonds (distance) P-C4' energy: -61.005 flat angles C4'-P-C4' energy: -60.292 flat angles P-C4'-P energy: -37.023 tors. eta vs tors. theta energy: -85.520 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: 2, replica: 1 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -977.386894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.386894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.386894 (E_RNA) where: Base-Base interactions energy: -674.865 where: short stacking energy: -277.922 Base-Backbone interact. energy: -1.731 local terms energy: -300.790434 where: bonds (distance) C4'-P energy: -54.380 bonds (distance) P-C4' energy: -60.854 flat angles C4'-P-C4' energy: -65.773 flat angles P-C4'-P energy: -37.901 tors. eta vs tors. theta energy: -81.883 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: 6 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -968.585731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.585731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.585731 (E_RNA) where: Base-Base interactions energy: -654.490 where: short stacking energy: -295.736 Base-Backbone interact. energy: -1.516 local terms energy: -312.579761 where: bonds (distance) C4'-P energy: -51.880 bonds (distance) P-C4' energy: -58.662 flat angles C4'-P-C4' energy: -76.054 flat angles P-C4'-P energy: -33.932 tors. eta vs tors. theta energy: -92.051 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: 4, replica: 3 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -864.999539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.999539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.999539 (E_RNA) where: Base-Base interactions energy: -591.340 where: short stacking energy: -253.069 Base-Backbone interact. energy: -2.839 local terms energy: -270.820296 where: bonds (distance) C4'-P energy: -39.510 bonds (distance) P-C4' energy: -68.759 flat angles C4'-P-C4' energy: -58.973 flat angles P-C4'-P energy: -42.990 tors. eta vs tors. theta energy: -60.589 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: 5, replica: 8 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -866.402783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.402783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.402783 (E_RNA) where: Base-Base interactions energy: -600.137 where: short stacking energy: -260.245 Base-Backbone interact. energy: -1.412 local terms energy: -264.854301 where: bonds (distance) C4'-P energy: -32.250 bonds (distance) P-C4' energy: -59.591 flat angles C4'-P-C4' energy: -57.018 flat angles P-C4'-P energy: -45.379 tors. eta vs tors. theta energy: -70.617 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: 6, replica: 4 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -695.570947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.570947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.570947 (E_RNA) where: Base-Base interactions energy: -425.821 where: short stacking energy: -181.171 Base-Backbone interact. energy: 0.474 local terms energy: -270.224283 where: bonds (distance) C4'-P energy: -58.159 bonds (distance) P-C4' energy: -69.992 flat angles C4'-P-C4' energy: -47.884 flat angles P-C4'-P energy: -42.212 tors. eta vs tors. theta energy: -51.977 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: 7, replica: 5 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -600.106774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.106774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.106774 (E_RNA) where: Base-Base interactions energy: -380.879 where: short stacking energy: -166.851 Base-Backbone interact. energy: -0.397 local terms energy: -218.831261 where: bonds (distance) C4'-P energy: -46.193 bonds (distance) P-C4' energy: -47.154 flat angles C4'-P-C4' energy: -54.756 flat angles P-C4'-P energy: -36.465 tors. eta vs tors. theta energy: -34.263 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: 10 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -509.368835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.368835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.368835 (E_RNA) where: Base-Base interactions energy: -296.824 where: short stacking energy: -141.539 Base-Backbone interact. energy: -1.264 local terms energy: -211.280711 where: bonds (distance) C4'-P energy: -37.028 bonds (distance) P-C4' energy: -52.677 flat angles C4'-P-C4' energy: -55.648 flat angles P-C4'-P energy: -35.616 tors. eta vs tors. theta energy: -30.313 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: 9, replica: 7 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -289.985394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.985394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.985394 (E_RNA) where: Base-Base interactions energy: -128.025 where: short stacking energy: -75.511 Base-Backbone interact. energy: -1.438 local terms energy: -160.522529 where: bonds (distance) C4'-P energy: -44.204 bonds (distance) P-C4' energy: -53.256 flat angles C4'-P-C4' energy: -47.925 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: 11.006 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: 10, replica: 2 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -274.918783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.918783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.918783 (E_RNA) where: Base-Base interactions energy: -103.422 where: short stacking energy: -95.901 Base-Backbone interact. energy: -1.035 local terms energy: -170.461755 where: bonds (distance) C4'-P energy: -56.126 bonds (distance) P-C4' energy: -50.676 flat angles C4'-P-C4' energy: -45.961 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: 7.507 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: 1 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -1013.981939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.981939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.981939 (E_RNA) where: Base-Base interactions energy: -693.018 where: short stacking energy: -306.911 Base-Backbone interact. energy: 0.176 local terms energy: -321.139813 where: bonds (distance) C4'-P energy: -65.941 bonds (distance) P-C4' energy: -61.347 flat angles C4'-P-C4' energy: -68.111 flat angles P-C4'-P energy: -46.751 tors. eta vs tors. theta energy: -78.990 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: 2, replica: 9 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -1004.397365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.397365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.397365 (E_RNA) where: Base-Base interactions energy: -690.765 where: short stacking energy: -279.979 Base-Backbone interact. energy: -1.645 local terms energy: -311.987367 where: bonds (distance) C4'-P energy: -60.770 bonds (distance) P-C4' energy: -65.620 flat angles C4'-P-C4' energy: -67.997 flat angles P-C4'-P energy: -49.323 tors. eta vs tors. theta energy: -68.278 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: 3, replica: 6 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -952.642896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.642896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.642896 (E_RNA) where: Base-Base interactions energy: -636.942 where: short stacking energy: -302.039 Base-Backbone interact. energy: 0.226 local terms energy: -315.926078 where: bonds (distance) C4'-P energy: -56.589 bonds (distance) P-C4' energy: -56.138 flat angles C4'-P-C4' energy: -68.767 flat angles P-C4'-P energy: -42.395 tors. eta vs tors. theta energy: -92.037 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: 4, replica: 3 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -875.343204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.343204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.343204 (E_RNA) where: Base-Base interactions energy: -592.178 where: short stacking energy: -281.892 Base-Backbone interact. energy: -1.006 local terms energy: -282.159411 where: bonds (distance) C4'-P energy: -47.776 bonds (distance) P-C4' energy: -55.912 flat angles C4'-P-C4' energy: -64.862 flat angles P-C4'-P energy: -32.740 tors. eta vs tors. theta energy: -80.870 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: 5, replica: 8 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -808.018897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.018897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.018897 (E_RNA) where: Base-Base interactions energy: -550.354 where: short stacking energy: -239.008 Base-Backbone interact. energy: 0.913 local terms energy: -258.577582 where: bonds (distance) C4'-P energy: -50.476 bonds (distance) P-C4' energy: -47.474 flat angles C4'-P-C4' energy: -61.782 flat angles P-C4'-P energy: -35.473 tors. eta vs tors. theta energy: -63.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -727.985626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.985626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.985626 (E_RNA) where: Base-Base interactions energy: -480.180 where: short stacking energy: -205.977 Base-Backbone interact. energy: -0.606 local terms energy: -247.200145 where: bonds (distance) C4'-P energy: -45.536 bonds (distance) P-C4' energy: -56.732 flat angles C4'-P-C4' energy: -61.370 flat angles P-C4'-P energy: -34.665 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -623.995540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.995540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.995540 (E_RNA) where: Base-Base interactions energy: -382.550 where: short stacking energy: -174.949 Base-Backbone interact. energy: -0.031 local terms energy: -241.414421 where: bonds (distance) C4'-P energy: -53.926 bonds (distance) P-C4' energy: -58.728 flat angles C4'-P-C4' energy: -55.099 flat angles P-C4'-P energy: -42.538 tors. eta vs tors. theta energy: -31.123 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: 450 Temperature: 1.250000 Total energy: -503.983368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.983368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.983368 (E_RNA) where: Base-Base interactions energy: -305.441 where: short stacking energy: -148.700 Base-Backbone interact. energy: -2.177 local terms energy: -196.365740 where: bonds (distance) C4'-P energy: -54.224 bonds (distance) P-C4' energy: -49.675 flat angles C4'-P-C4' energy: -45.677 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -23.395 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: 7 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -325.750185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.750185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.750185 (E_RNA) where: Base-Base interactions energy: -142.870 where: short stacking energy: -99.002 Base-Backbone interact. energy: 0.269 local terms energy: -183.148646 where: bonds (distance) C4'-P energy: -57.268 bonds (distance) P-C4' energy: -54.037 flat angles C4'-P-C4' energy: -36.816 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -9.600 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: 2 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -261.861453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.861453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.861453 (E_RNA) where: Base-Base interactions energy: -122.100 where: short stacking energy: -77.638 Base-Backbone interact. energy: 0.484 local terms energy: -140.245317 where: bonds (distance) C4'-P energy: -42.905 bonds (distance) P-C4' energy: -43.729 flat angles C4'-P-C4' energy: -36.640 flat angles P-C4'-P energy: -28.500 tors. eta vs tors. theta energy: 11.530 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: 1, replica: 1 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -1022.268366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.268366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.268366 (E_RNA) where: Base-Base interactions energy: -710.345 where: short stacking energy: -301.612 Base-Backbone interact. energy: -0.307 local terms energy: -311.615653 where: bonds (distance) C4'-P energy: -51.643 bonds (distance) P-C4' energy: -59.196 flat angles C4'-P-C4' energy: -63.462 flat angles P-C4'-P energy: -51.860 tors. eta vs tors. theta energy: -85.455 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: 2, replica: 9 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -992.903288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.903288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.903288 (E_RNA) where: Base-Base interactions energy: -670.629 where: short stacking energy: -305.255 Base-Backbone interact. energy: 1.024 local terms energy: -323.298102 where: bonds (distance) C4'-P energy: -69.913 bonds (distance) P-C4' energy: -58.759 flat angles C4'-P-C4' energy: -68.306 flat angles P-C4'-P energy: -45.141 tors. eta vs tors. theta energy: -81.179 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: 3, replica: 6 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -965.032447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.032447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.032447 (E_RNA) where: Base-Base interactions energy: -643.931 where: short stacking energy: -308.906 Base-Backbone interact. energy: -1.368 local terms energy: -319.732980 where: bonds (distance) C4'-P energy: -53.744 bonds (distance) P-C4' energy: -60.450 flat angles C4'-P-C4' energy: -65.745 flat angles P-C4'-P energy: -42.098 tors. eta vs tors. theta energy: -97.695 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: 8 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -834.985443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.985443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.985443 (E_RNA) where: Base-Base interactions energy: -561.438 where: short stacking energy: -234.853 Base-Backbone interact. energy: -0.105 local terms energy: -273.442261 where: bonds (distance) C4'-P energy: -47.542 bonds (distance) P-C4' energy: -49.430 flat angles C4'-P-C4' energy: -66.171 flat angles P-C4'-P energy: -45.028 tors. eta vs tors. theta energy: -65.271 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: 3 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -833.696691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.696691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.696691 (E_RNA) where: Base-Base interactions energy: -550.618 where: short stacking energy: -253.600 Base-Backbone interact. energy: 0.548 local terms energy: -283.626248 where: bonds (distance) C4'-P energy: -59.954 bonds (distance) P-C4' energy: -59.144 flat angles C4'-P-C4' energy: -61.854 flat angles P-C4'-P energy: -34.662 tors. eta vs tors. theta energy: -68.013 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: 6, replica: 4 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -706.402846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.402846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.402846 (E_RNA) where: Base-Base interactions energy: -460.929 where: short stacking energy: -195.197 Base-Backbone interact. energy: -2.010 local terms energy: -243.463353 where: bonds (distance) C4'-P energy: -46.479 bonds (distance) P-C4' energy: -57.914 flat angles C4'-P-C4' energy: -58.347 flat angles P-C4'-P energy: -37.247 tors. eta vs tors. theta energy: -43.476 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: 7, replica: 5 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -644.792859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.792859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.792859 (E_RNA) where: Base-Base interactions energy: -408.981 where: short stacking energy: -191.976 Base-Backbone interact. energy: -2.147 local terms energy: -233.664412 where: bonds (distance) C4'-P energy: -57.713 bonds (distance) P-C4' energy: -52.472 flat angles C4'-P-C4' energy: -51.510 flat angles P-C4'-P energy: -28.648 tors. eta vs tors. theta energy: -43.321 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: 10 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -511.316163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.316163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.316163 (E_RNA) where: Base-Base interactions energy: -297.573 where: short stacking energy: -151.025 Base-Backbone interact. energy: 0.287 local terms energy: -214.030578 where: bonds (distance) C4'-P energy: -52.850 bonds (distance) P-C4' energy: -54.591 flat angles C4'-P-C4' energy: -53.044 flat angles P-C4'-P energy: -29.693 tors. eta vs tors. theta energy: -23.852 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: 451 Temperature: 1.300000 Total energy: -339.411251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.411251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.411251 (E_RNA) where: Base-Base interactions energy: -146.085 where: short stacking energy: -94.522 Base-Backbone interact. energy: -0.706 local terms energy: -192.620066 where: bonds (distance) C4'-P energy: -59.493 bonds (distance) P-C4' energy: -46.619 flat angles C4'-P-C4' energy: -55.228 flat angles P-C4'-P energy: -32.012 tors. eta vs tors. theta energy: 0.732 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: 2 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -302.796041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.796041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.796041 (E_RNA) where: Base-Base interactions energy: -121.309 where: short stacking energy: -103.035 Base-Backbone interact. energy: -0.392 local terms energy: -181.094698 where: bonds (distance) C4'-P energy: -51.481 bonds (distance) P-C4' energy: -51.855 flat angles C4'-P-C4' energy: -46.762 flat angles P-C4'-P energy: -29.454 tors. eta vs tors. theta energy: -1.542 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: 1, replica: 1 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -1020.940829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.940829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.940829 (E_RNA) where: Base-Base interactions energy: -701.730 where: short stacking energy: -301.844 Base-Backbone interact. energy: -0.349 local terms energy: -318.862151 where: bonds (distance) C4'-P energy: -56.902 bonds (distance) P-C4' energy: -59.871 flat angles C4'-P-C4' energy: -66.524 flat angles P-C4'-P energy: -49.164 tors. eta vs tors. theta energy: -86.400 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: 2, replica: 9 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -998.845100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.845100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.845100 (E_RNA) where: Base-Base interactions energy: -705.553 where: short stacking energy: -282.485 Base-Backbone interact. energy: -4.458 local terms energy: -288.833792 where: bonds (distance) C4'-P energy: -57.307 bonds (distance) P-C4' energy: -57.654 flat angles C4'-P-C4' energy: -67.780 flat angles P-C4'-P energy: -42.054 tors. eta vs tors. theta energy: -64.039 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: 6 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -962.841176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.841176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.841176 (E_RNA) where: Base-Base interactions energy: -631.994 where: short stacking energy: -296.277 Base-Backbone interact. energy: -0.434 local terms energy: -330.412897 where: bonds (distance) C4'-P energy: -54.771 bonds (distance) P-C4' energy: -62.842 flat angles C4'-P-C4' energy: -72.369 flat angles P-C4'-P energy: -51.957 tors. eta vs tors. theta energy: -88.473 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: 4, replica: 8 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -802.332285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.332285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.332285 (E_RNA) where: Base-Base interactions energy: -559.704 where: short stacking energy: -248.795 Base-Backbone interact. energy: -0.575 local terms energy: -242.053361 where: bonds (distance) C4'-P energy: -46.401 bonds (distance) P-C4' energy: -54.578 flat angles C4'-P-C4' energy: -56.904 flat angles P-C4'-P energy: -33.102 tors. eta vs tors. theta energy: -51.068 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: 452 Temperature: 1.100000 Total energy: -826.133166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.133166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.133166 (E_RNA) where: Base-Base interactions energy: -543.809 where: short stacking energy: -257.082 Base-Backbone interact. energy: -0.572 local terms energy: -281.752232 where: bonds (distance) C4'-P energy: -48.294 bonds (distance) P-C4' energy: -56.437 flat angles C4'-P-C4' energy: -58.077 flat angles P-C4'-P energy: -49.007 tors. eta vs tors. theta energy: -69.937 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: 6, replica: 4 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -725.397437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.397437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.397437 (E_RNA) where: Base-Base interactions energy: -481.481 where: short stacking energy: -217.831 Base-Backbone interact. energy: -1.512 local terms energy: -242.404723 where: bonds (distance) C4'-P energy: -38.862 bonds (distance) P-C4' energy: -53.790 flat angles C4'-P-C4' energy: -66.582 flat angles P-C4'-P energy: -33.343 tors. eta vs tors. theta energy: -49.828 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: 7, replica: 5 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -648.672725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.672725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.672725 (E_RNA) where: Base-Base interactions energy: -408.872 where: short stacking energy: -178.804 Base-Backbone interact. energy: -1.433 local terms energy: -238.368318 where: bonds (distance) C4'-P energy: -57.788 bonds (distance) P-C4' energy: -49.581 flat angles C4'-P-C4' energy: -58.396 flat angles P-C4'-P energy: -34.429 tors. eta vs tors. theta energy: -38.175 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: 8, replica: 10 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -538.067190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.067190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.067190 (E_RNA) where: Base-Base interactions energy: -327.623 where: short stacking energy: -164.767 Base-Backbone interact. energy: -0.510 local terms energy: -209.934791 where: bonds (distance) C4'-P energy: -49.286 bonds (distance) P-C4' energy: -61.794 flat angles C4'-P-C4' energy: -45.680 flat angles P-C4'-P energy: -30.014 tors. eta vs tors. theta energy: -23.160 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: 9, replica: 7 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -318.622187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.622187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.622187 (E_RNA) where: Base-Base interactions energy: -141.503 where: short stacking energy: -92.506 Base-Backbone interact. energy: 1.309 local terms energy: -178.427596 where: bonds (distance) C4'-P energy: -44.849 bonds (distance) P-C4' energy: -50.879 flat angles C4'-P-C4' energy: -41.281 flat angles P-C4'-P energy: -36.346 tors. eta vs tors. theta energy: -5.073 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: 10, replica: 2 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -272.500268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.500268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.500268 (E_RNA) where: Base-Base interactions energy: -111.065 where: short stacking energy: -68.954 Base-Backbone interact. energy: -1.642 local terms energy: -159.793419 where: bonds (distance) C4'-P energy: -53.025 bonds (distance) P-C4' energy: -44.053 flat angles C4'-P-C4' energy: -49.421 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: 12.489 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: 1, replica: 1 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -1025.724011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.724011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.724011 (E_RNA) where: Base-Base interactions energy: -705.136 where: short stacking energy: -309.053 Base-Backbone interact. energy: -0.862 local terms energy: -319.725951 where: bonds (distance) C4'-P energy: -62.124 bonds (distance) P-C4' energy: -60.616 flat angles C4'-P-C4' energy: -68.043 flat angles P-C4'-P energy: -48.525 tors. eta vs tors. theta energy: -80.419 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: 2, replica: 6 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -978.987654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.987654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.987654 (E_RNA) where: Base-Base interactions energy: -650.461 where: short stacking energy: -306.973 Base-Backbone interact. energy: -0.705 local terms energy: -327.820764 where: bonds (distance) C4'-P energy: -60.084 bonds (distance) P-C4' energy: -60.957 flat angles C4'-P-C4' energy: -64.944 flat angles P-C4'-P energy: -48.137 tors. eta vs tors. theta energy: -93.700 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: 3, replica: 9 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -928.055161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.055161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.055161 (E_RNA) where: Base-Base interactions energy: -635.321 where: short stacking energy: -275.744 Base-Backbone interact. energy: -2.474 local terms energy: -290.259374 where: bonds (distance) C4'-P energy: -49.867 bonds (distance) P-C4' energy: -56.123 flat angles C4'-P-C4' energy: -68.749 flat angles P-C4'-P energy: -44.203 tors. eta vs tors. theta energy: -71.318 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: 4, replica: 3 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -856.301509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.301509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.301509 (E_RNA) where: Base-Base interactions energy: -556.119 where: short stacking energy: -248.563 Base-Backbone interact. energy: -1.639 local terms energy: -298.543163 where: bonds (distance) C4'-P energy: -56.056 bonds (distance) P-C4' energy: -68.342 flat angles C4'-P-C4' energy: -62.532 flat angles P-C4'-P energy: -44.157 tors. eta vs tors. theta energy: -67.456 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: 5, replica: 8 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -783.425759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.425759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.425759 (E_RNA) where: Base-Base interactions energy: -548.513 where: short stacking energy: -214.900 Base-Backbone interact. energy: -0.028 local terms energy: -234.884097 where: bonds (distance) C4'-P energy: -42.618 bonds (distance) P-C4' energy: -61.391 flat angles C4'-P-C4' energy: -52.596 flat angles P-C4'-P energy: -36.923 tors. eta vs tors. theta energy: -41.357 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: 6, replica: 4 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -679.588996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.588996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.588996 (E_RNA) where: Base-Base interactions energy: -442.457 where: short stacking energy: -208.771 Base-Backbone interact. energy: 10.850 local terms energy: -247.981700 where: bonds (distance) C4'-P energy: -51.616 bonds (distance) P-C4' energy: -44.845 flat angles C4'-P-C4' energy: -59.025 flat angles P-C4'-P energy: -37.874 tors. eta vs tors. theta energy: -54.621 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: 7, replica: 5 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -701.804001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.804001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.804001 (E_RNA) where: Base-Base interactions energy: -465.974 where: short stacking energy: -205.560 Base-Backbone interact. energy: -0.293 local terms energy: -235.537325 where: bonds (distance) C4'-P energy: -48.320 bonds (distance) P-C4' energy: -51.066 flat angles C4'-P-C4' energy: -51.539 flat angles P-C4'-P energy: -37.309 tors. eta vs tors. theta energy: -47.303 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: 8, replica: 10 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -531.968093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.968093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.968093 (E_RNA) where: Base-Base interactions energy: -322.227 where: short stacking energy: -153.217 Base-Backbone interact. energy: -0.610 local terms energy: -209.130682 where: bonds (distance) C4'-P energy: -47.462 bonds (distance) P-C4' energy: -55.622 flat angles C4'-P-C4' energy: -43.231 flat angles P-C4'-P energy: -36.045 tors. eta vs tors. theta energy: -26.770 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: 7 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -278.975743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.975743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.975743 (E_RNA) where: Base-Base interactions energy: -92.975 where: short stacking energy: -75.488 Base-Backbone interact. energy: 0.849 local terms energy: -186.849625 where: bonds (distance) C4'-P energy: -56.448 bonds (distance) P-C4' energy: -67.691 flat angles C4'-P-C4' energy: -37.451 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: 1.085 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: 2 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -251.143821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.143821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.143821 (E_RNA) where: Base-Base interactions energy: -78.565 where: short stacking energy: -65.102 Base-Backbone interact. energy: 2.192 local terms energy: -174.771018 where: bonds (distance) C4'-P energy: -54.771 bonds (distance) P-C4' energy: -57.063 flat angles C4'-P-C4' energy: -38.291 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -0.572 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: 1, replica: 6 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -996.186701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.186701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.186701 (E_RNA) where: Base-Base interactions energy: -651.301 where: short stacking energy: -312.960 Base-Backbone interact. energy: -2.257 local terms energy: -342.627904 where: bonds (distance) C4'-P energy: -56.231 bonds (distance) P-C4' energy: -64.054 flat angles C4'-P-C4' energy: -70.428 flat angles P-C4'-P energy: -53.747 tors. eta vs tors. theta energy: -98.167 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: 2, replica: 1 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -1007.547295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.547295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.547295 (E_RNA) where: Base-Base interactions energy: -692.950 where: short stacking energy: -297.371 Base-Backbone interact. energy: -2.068 local terms energy: -312.529175 where: bonds (distance) C4'-P energy: -59.085 bonds (distance) P-C4' energy: -60.149 flat angles C4'-P-C4' energy: -68.586 flat angles P-C4'-P energy: -44.094 tors. eta vs tors. theta energy: -80.615 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: 454 Temperature: 1.000000 Total energy: -919.515703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.515703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.515703 (E_RNA) where: Base-Base interactions energy: -617.330 where: short stacking energy: -276.315 Base-Backbone interact. energy: -1.206 local terms energy: -300.979483 where: bonds (distance) C4'-P energy: -66.195 bonds (distance) P-C4' energy: -58.485 flat angles C4'-P-C4' energy: -59.390 flat angles P-C4'-P energy: -43.606 tors. eta vs tors. theta energy: -73.304 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: 4, replica: 3 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -890.255865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.255865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.255865 (E_RNA) where: Base-Base interactions energy: -590.824 where: short stacking energy: -279.930 Base-Backbone interact. energy: -0.824 local terms energy: -298.607787 where: bonds (distance) C4'-P energy: -53.324 bonds (distance) P-C4' energy: -56.737 flat angles C4'-P-C4' energy: -63.186 flat angles P-C4'-P energy: -40.718 tors. eta vs tors. theta energy: -84.643 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: 5, replica: 8 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -770.139006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.139006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.139006 (E_RNA) where: Base-Base interactions energy: -515.249 where: short stacking energy: -228.611 Base-Backbone interact. energy: -1.521 local terms energy: -253.368921 where: bonds (distance) C4'-P energy: -45.987 bonds (distance) P-C4' energy: -59.542 flat angles C4'-P-C4' energy: -60.152 flat angles P-C4'-P energy: -36.286 tors. eta vs tors. theta energy: -51.402 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: 6, replica: 4 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -705.454649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.454649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.454649 (E_RNA) where: Base-Base interactions energy: -451.725 where: short stacking energy: -215.339 Base-Backbone interact. energy: 1.530 local terms energy: -255.259646 where: bonds (distance) C4'-P energy: -44.053 bonds (distance) P-C4' energy: -64.076 flat angles C4'-P-C4' energy: -64.074 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -59.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -720.075643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.075643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.075643 (E_RNA) where: Base-Base interactions energy: -462.987 where: short stacking energy: -199.620 Base-Backbone interact. energy: -2.041 local terms energy: -255.047127 where: bonds (distance) C4'-P energy: -46.873 bonds (distance) P-C4' energy: -49.234 flat angles C4'-P-C4' energy: -57.772 flat angles P-C4'-P energy: -45.525 tors. eta vs tors. theta energy: -55.643 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: 8, replica: 10 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -509.423586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.423586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.423586 (E_RNA) where: Base-Base interactions energy: -307.342 where: short stacking energy: -145.963 Base-Backbone interact. energy: -1.003 local terms energy: -201.078831 where: bonds (distance) C4'-P energy: -52.117 bonds (distance) P-C4' energy: -46.154 flat angles C4'-P-C4' energy: -48.672 flat angles P-C4'-P energy: -34.767 tors. eta vs tors. theta energy: -19.368 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: 9, replica: 2 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -267.923056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.923056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.923056 (E_RNA) where: Base-Base interactions energy: -106.991 where: short stacking energy: -76.492 Base-Backbone interact. energy: -0.538 local terms energy: -160.394122 where: bonds (distance) C4'-P energy: -50.625 bonds (distance) P-C4' energy: -48.209 flat angles C4'-P-C4' energy: -42.457 flat angles P-C4'-P energy: -21.445 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: 7 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -247.362987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.362987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.362987 (E_RNA) where: Base-Base interactions energy: -91.822 where: short stacking energy: -74.692 Base-Backbone interact. energy: 1.231 local terms energy: -156.771992 where: bonds (distance) C4'-P energy: -46.149 bonds (distance) P-C4' energy: -44.836 flat angles C4'-P-C4' energy: -40.167 flat angles P-C4'-P energy: -32.451 tors. eta vs tors. theta energy: 6.832 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: 1, replica: 6 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -1013.960458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.960458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.960458 (E_RNA) where: Base-Base interactions energy: -683.352 where: short stacking energy: -325.716 Base-Backbone interact. energy: -1.371 local terms energy: -329.237160 where: bonds (distance) C4'-P energy: -54.799 bonds (distance) P-C4' energy: -62.286 flat angles C4'-P-C4' energy: -67.465 flat angles P-C4'-P energy: -49.215 tors. eta vs tors. theta energy: -95.472 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: 2, replica: 1 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -1005.067305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.067305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.067305 (E_RNA) where: Base-Base interactions energy: -688.943 where: short stacking energy: -293.341 Base-Backbone interact. energy: -1.059 local terms energy: -315.065701 where: bonds (distance) C4'-P energy: -57.761 bonds (distance) P-C4' energy: -63.410 flat angles C4'-P-C4' energy: -68.630 flat angles P-C4'-P energy: -43.639 tors. eta vs tors. theta energy: -81.626 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: 3, replica: 9 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -909.337842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.337842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.337842 (E_RNA) where: Base-Base interactions energy: -622.660 where: short stacking energy: -248.698 Base-Backbone interact. energy: -1.541 local terms energy: -285.136520 where: bonds (distance) C4'-P energy: -62.345 bonds (distance) P-C4' energy: -56.700 flat angles C4'-P-C4' energy: -54.629 flat angles P-C4'-P energy: -44.152 tors. eta vs tors. theta energy: -67.311 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: 3 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -871.505220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.505220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.505220 (E_RNA) where: Base-Base interactions energy: -593.574 where: short stacking energy: -256.675 Base-Backbone interact. energy: -1.093 local terms energy: -276.838110 where: bonds (distance) C4'-P energy: -47.399 bonds (distance) P-C4' energy: -54.937 flat angles C4'-P-C4' energy: -62.627 flat angles P-C4'-P energy: -39.831 tors. eta vs tors. theta energy: -72.044 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: 5, replica: 8 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -818.244167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.244167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.244167 (E_RNA) where: Base-Base interactions energy: -541.385 where: short stacking energy: -229.541 Base-Backbone interact. energy: -0.380 local terms energy: -276.479341 where: bonds (distance) C4'-P energy: -53.455 bonds (distance) P-C4' energy: -58.313 flat angles C4'-P-C4' energy: -55.393 flat angles P-C4'-P energy: -46.058 tors. eta vs tors. theta energy: -63.261 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: 5 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -736.359361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.359361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.359361 (E_RNA) where: Base-Base interactions energy: -489.296 where: short stacking energy: -207.029 Base-Backbone interact. energy: 1.712 local terms energy: -248.774952 where: bonds (distance) C4'-P energy: -53.794 bonds (distance) P-C4' energy: -50.225 flat angles C4'-P-C4' energy: -62.994 flat angles P-C4'-P energy: -39.587 tors. eta vs tors. theta energy: -42.176 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: 7, replica: 4 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -650.475591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.475591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.475591 (E_RNA) where: Base-Base interactions energy: -435.412 where: short stacking energy: -204.548 Base-Backbone interact. energy: -0.842 local terms energy: -214.221773 where: bonds (distance) C4'-P energy: -43.763 bonds (distance) P-C4' energy: -46.599 flat angles C4'-P-C4' energy: -46.301 flat angles P-C4'-P energy: -31.065 tors. eta vs tors. theta energy: -46.493 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: 10 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -511.716210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.716210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.716210 (E_RNA) where: Base-Base interactions energy: -311.232 where: short stacking energy: -149.244 Base-Backbone interact. energy: -3.770 local terms energy: -196.713726 where: bonds (distance) C4'-P energy: -47.860 bonds (distance) P-C4' energy: -49.696 flat angles C4'-P-C4' energy: -48.779 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -27.391 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: 9, replica: 2 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -295.040641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.040641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.040641 (E_RNA) where: Base-Base interactions energy: -130.357 where: short stacking energy: -103.939 Base-Backbone interact. energy: -2.382 local terms energy: -162.301891 where: bonds (distance) C4'-P energy: -44.601 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -50.646 flat angles P-C4'-P energy: -30.153 tors. eta vs tors. theta energy: -11.111 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: 10, replica: 7 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -253.906754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.906754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.906754 (E_RNA) where: Base-Base interactions energy: -87.164 where: short stacking energy: -83.466 Base-Backbone interact. energy: 0.714 local terms energy: -167.456248 where: bonds (distance) C4'-P energy: -55.230 bonds (distance) P-C4' energy: -52.321 flat angles C4'-P-C4' energy: -49.041 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: 8.827 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: 1, replica: 6 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -1013.493892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.493892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.493892 (E_RNA) where: Base-Base interactions energy: -668.093 where: short stacking energy: -303.533 Base-Backbone interact. energy: -0.176 local terms energy: -345.225067 where: bonds (distance) C4'-P energy: -71.068 bonds (distance) P-C4' energy: -54.874 flat angles C4'-P-C4' energy: -69.576 flat angles P-C4'-P energy: -54.192 tors. eta vs tors. theta energy: -95.514 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: 2, replica: 1 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -1001.519258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.519258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.519258 (E_RNA) where: Base-Base interactions energy: -696.417 where: short stacking energy: -295.688 Base-Backbone interact. energy: -1.345 local terms energy: -303.757583 where: bonds (distance) C4'-P energy: -56.848 bonds (distance) P-C4' energy: -55.797 flat angles C4'-P-C4' energy: -65.230 flat angles P-C4'-P energy: -43.853 tors. eta vs tors. theta energy: -82.029 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: 3, replica: 9 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -935.043237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.043237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.043237 (E_RNA) where: Base-Base interactions energy: -649.252 where: short stacking energy: -283.455 Base-Backbone interact. energy: -2.621 local terms energy: -283.169586 where: bonds (distance) C4'-P energy: -56.165 bonds (distance) P-C4' energy: -50.907 flat angles C4'-P-C4' energy: -55.636 flat angles P-C4'-P energy: -43.838 tors. eta vs tors. theta energy: -76.625 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: 4, replica: 3 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -886.807758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.807758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.807758 (E_RNA) where: Base-Base interactions energy: -597.342 where: short stacking energy: -268.436 Base-Backbone interact. energy: 1.754 local terms energy: -291.219016 where: bonds (distance) C4'-P energy: -56.208 bonds (distance) P-C4' energy: -63.276 flat angles C4'-P-C4' energy: -53.817 flat angles P-C4'-P energy: -43.720 tors. eta vs tors. theta energy: -74.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -831.170395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.170395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.170395 (E_RNA) where: Base-Base interactions energy: -538.768 where: short stacking energy: -238.193 Base-Backbone interact. energy: -0.351 local terms energy: -292.050585 where: bonds (distance) C4'-P energy: -64.347 bonds (distance) P-C4' energy: -61.189 flat angles C4'-P-C4' energy: -64.635 flat angles P-C4'-P energy: -33.039 tors. eta vs tors. theta energy: -68.840 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: 6, replica: 5 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -746.158290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.158290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.158290 (E_RNA) where: Base-Base interactions energy: -499.252 where: short stacking energy: -212.469 Base-Backbone interact. energy: 0.327 local terms energy: -247.232862 where: bonds (distance) C4'-P energy: -52.892 bonds (distance) P-C4' energy: -56.458 flat angles C4'-P-C4' energy: -53.475 flat angles P-C4'-P energy: -34.051 tors. eta vs tors. theta energy: -50.358 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: 7, replica: 4 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -664.735158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.735158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.735158 (E_RNA) where: Base-Base interactions energy: -419.450 where: short stacking energy: -192.128 Base-Backbone interact. energy: -1.315 local terms energy: -243.970225 where: bonds (distance) C4'-P energy: -49.281 bonds (distance) P-C4' energy: -58.748 flat angles C4'-P-C4' energy: -61.571 flat angles P-C4'-P energy: -35.631 tors. eta vs tors. theta energy: -38.740 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: 8, replica: 10 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -530.592345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.592345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.592345 (E_RNA) where: Base-Base interactions energy: -317.605 where: short stacking energy: -152.238 Base-Backbone interact. energy: -1.316 local terms energy: -211.671264 where: bonds (distance) C4'-P energy: -43.122 bonds (distance) P-C4' energy: -59.440 flat angles C4'-P-C4' energy: -56.181 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -27.993 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: 9, replica: 2 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -276.438435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.438435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.438435 (E_RNA) where: Base-Base interactions energy: -111.284 where: short stacking energy: -92.564 Base-Backbone interact. energy: 1.347 local terms energy: -166.500553 where: bonds (distance) C4'-P energy: -50.448 bonds (distance) P-C4' energy: -51.465 flat angles C4'-P-C4' energy: -39.560 flat angles P-C4'-P energy: -30.903 tors. eta vs tors. theta energy: 5.875 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: 10, replica: 7 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -243.103019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.103019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.103019 (E_RNA) where: Base-Base interactions energy: -79.492 where: short stacking energy: -68.755 Base-Backbone interact. energy: 1.985 local terms energy: -165.596165 where: bonds (distance) C4'-P energy: -53.715 bonds (distance) P-C4' energy: -59.703 flat angles C4'-P-C4' energy: -42.746 flat angles P-C4'-P energy: -30.873 tors. eta vs tors. theta energy: 21.441 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: 1, replica: 6 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -1003.200324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.200324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.200324 (E_RNA) where: Base-Base interactions energy: -648.773 where: short stacking energy: -301.230 Base-Backbone interact. energy: -2.936 local terms energy: -351.491235 where: bonds (distance) C4'-P energy: -69.000 bonds (distance) P-C4' energy: -71.762 flat angles C4'-P-C4' energy: -70.885 flat angles P-C4'-P energy: -51.499 tors. eta vs tors. theta energy: -88.345 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: 2, replica: 1 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -1006.571528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.571528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.571528 (E_RNA) where: Base-Base interactions energy: -700.607 where: short stacking energy: -290.322 Base-Backbone interact. energy: -2.664 local terms energy: -303.300292 where: bonds (distance) C4'-P energy: -53.358 bonds (distance) P-C4' energy: -59.609 flat angles C4'-P-C4' energy: -58.285 flat angles P-C4'-P energy: -44.548 tors. eta vs tors. theta energy: -87.501 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: 3, replica: 9 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -965.796498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.796498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.796498 (E_RNA) where: Base-Base interactions energy: -676.706 where: short stacking energy: -286.070 Base-Backbone interact. energy: -0.855 local terms energy: -288.235267 where: bonds (distance) C4'-P energy: -49.155 bonds (distance) P-C4' energy: -53.848 flat angles C4'-P-C4' energy: -64.329 flat angles P-C4'-P energy: -46.784 tors. eta vs tors. theta energy: -74.119 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: 3 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -865.789544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.789544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.789544 (E_RNA) where: Base-Base interactions energy: -566.860 where: short stacking energy: -254.087 Base-Backbone interact. energy: -0.353 local terms energy: -298.576138 where: bonds (distance) C4'-P energy: -66.846 bonds (distance) P-C4' energy: -63.526 flat angles C4'-P-C4' energy: -65.013 flat angles P-C4'-P energy: -34.137 tors. eta vs tors. theta energy: -69.055 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: 8 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -861.921334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.921334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.921334 (E_RNA) where: Base-Base interactions energy: -597.048 where: short stacking energy: -253.499 Base-Backbone interact. energy: -1.265 local terms energy: -263.608507 where: bonds (distance) C4'-P energy: -56.938 bonds (distance) P-C4' energy: -56.176 flat angles C4'-P-C4' energy: -55.937 flat angles P-C4'-P energy: -36.245 tors. eta vs tors. theta energy: -58.313 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: 6, replica: 4 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -657.398183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.398183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.398183 (E_RNA) where: Base-Base interactions energy: -416.697 where: short stacking energy: -191.058 Base-Backbone interact. energy: -1.459 local terms energy: -239.242234 where: bonds (distance) C4'-P energy: -58.915 bonds (distance) P-C4' energy: -53.981 flat angles C4'-P-C4' energy: -55.837 flat angles P-C4'-P energy: -29.525 tors. eta vs tors. theta energy: -40.984 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: 7, replica: 5 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -730.705977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.705977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.705977 (E_RNA) where: Base-Base interactions energy: -485.308 where: short stacking energy: -197.302 Base-Backbone interact. energy: -0.308 local terms energy: -245.090441 where: bonds (distance) C4'-P energy: -37.277 bonds (distance) P-C4' energy: -46.564 flat angles C4'-P-C4' energy: -67.535 flat angles P-C4'-P energy: -34.701 tors. eta vs tors. theta energy: -59.013 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: 8, replica: 10 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -540.727578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.727578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.727578 (E_RNA) where: Base-Base interactions energy: -309.754 where: short stacking energy: -164.927 Base-Backbone interact. energy: 0.896 local terms energy: -231.869395 where: bonds (distance) C4'-P energy: -50.886 bonds (distance) P-C4' energy: -64.416 flat angles C4'-P-C4' energy: -47.652 flat angles P-C4'-P energy: -35.795 tors. eta vs tors. theta energy: -33.119 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: 2 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -270.818015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.818015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.818015 (E_RNA) where: Base-Base interactions energy: -102.629 where: short stacking energy: -81.655 Base-Backbone interact. energy: -0.761 local terms energy: -167.427867 where: bonds (distance) C4'-P energy: -48.313 bonds (distance) P-C4' energy: -48.698 flat angles C4'-P-C4' energy: -47.986 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: 2.397 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: 10, replica: 7 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -262.764605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.764605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.764605 (E_RNA) where: Base-Base interactions energy: -96.476 where: short stacking energy: -67.736 Base-Backbone interact. energy: -1.474 local terms energy: -164.815011 where: bonds (distance) C4'-P energy: -52.456 bonds (distance) P-C4' energy: -49.130 flat angles C4'-P-C4' energy: -40.905 flat angles P-C4'-P energy: -39.061 tors. eta vs tors. theta energy: 16.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -1030.548006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.548006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.548006 (E_RNA) where: Base-Base interactions energy: -712.114 where: short stacking energy: -301.435 Base-Backbone interact. energy: -0.083 local terms energy: -318.351082 where: bonds (distance) C4'-P energy: -60.434 bonds (distance) P-C4' energy: -62.327 flat angles C4'-P-C4' energy: -67.104 flat angles P-C4'-P energy: -42.493 tors. eta vs tors. theta energy: -85.993 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: 6 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -993.498813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.498813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.498813 (E_RNA) where: Base-Base interactions energy: -666.061 where: short stacking energy: -303.375 Base-Backbone interact. energy: -2.396 local terms energy: -325.041721 where: bonds (distance) C4'-P energy: -51.296 bonds (distance) P-C4' energy: -65.881 flat angles C4'-P-C4' energy: -68.422 flat angles P-C4'-P energy: -43.497 tors. eta vs tors. theta energy: -95.945 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: 3, replica: 9 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -962.169209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.169209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.169209 (E_RNA) where: Base-Base interactions energy: -674.088 where: short stacking energy: -289.007 Base-Backbone interact. energy: -0.114 local terms energy: -287.967092 where: bonds (distance) C4'-P energy: -54.090 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -63.490 flat angles P-C4'-P energy: -38.515 tors. eta vs tors. theta energy: -74.613 Dist. restrs. and SS energy: 0.000 (S_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: 458 Temperature: 1.050000 Total energy: -851.599954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.599954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.599954 (E_RNA) where: Base-Base interactions energy: -551.015 where: short stacking energy: -252.334 Base-Backbone interact. energy: -1.939 local terms energy: -298.645463 where: bonds (distance) C4'-P energy: -60.565 bonds (distance) P-C4' energy: -62.710 flat angles C4'-P-C4' energy: -68.889 flat angles P-C4'-P energy: -40.699 tors. eta vs tors. theta energy: -65.783 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: 5, replica: 8 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -815.125086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.125086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.125086 (E_RNA) where: Base-Base interactions energy: -540.165 where: short stacking energy: -241.091 Base-Backbone interact. energy: -0.518 local terms energy: -274.442233 where: bonds (distance) C4'-P energy: -47.057 bonds (distance) P-C4' energy: -60.972 flat angles C4'-P-C4' energy: -61.466 flat angles P-C4'-P energy: -49.407 tors. eta vs tors. theta energy: -55.540 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: 6, replica: 4 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -704.854542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.854542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.854542 (E_RNA) where: Base-Base interactions energy: -438.544 where: short stacking energy: -203.944 Base-Backbone interact. energy: -0.609 local terms energy: -265.701187 where: bonds (distance) C4'-P energy: -54.827 bonds (distance) P-C4' energy: -55.012 flat angles C4'-P-C4' energy: -53.806 flat angles P-C4'-P energy: -46.992 tors. eta vs tors. theta energy: -55.064 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: 10 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -565.233551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.233551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.233551 (E_RNA) where: Base-Base interactions energy: -341.886 where: short stacking energy: -168.973 Base-Backbone interact. energy: -2.438 local terms energy: -220.909413 where: bonds (distance) C4'-P energy: -52.639 bonds (distance) P-C4' energy: -56.565 flat angles C4'-P-C4' energy: -57.295 flat angles P-C4'-P energy: -27.969 tors. eta vs tors. theta energy: -26.441 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: 5 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -666.615863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.615863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.615863 (E_RNA) where: Base-Base interactions energy: -421.654 where: short stacking energy: -184.373 Base-Backbone interact. energy: 4.188 local terms energy: -249.150354 where: bonds (distance) C4'-P energy: -59.466 bonds (distance) P-C4' energy: -54.039 flat angles C4'-P-C4' energy: -52.043 flat angles P-C4'-P energy: -40.115 tors. eta vs tors. theta energy: -43.488 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: 9, replica: 7 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -282.194112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.194112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.194112 (E_RNA) where: Base-Base interactions energy: -95.637 where: short stacking energy: -73.772 Base-Backbone interact. energy: 2.260 local terms energy: -188.817365 where: bonds (distance) C4'-P energy: -47.778 bonds (distance) P-C4' energy: -51.006 flat angles C4'-P-C4' energy: -45.127 flat angles P-C4'-P energy: -38.110 tors. eta vs tors. theta energy: -6.796 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: 10, replica: 2 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -258.226269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.226269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.226269 (E_RNA) where: Base-Base interactions energy: -86.198 where: short stacking energy: -78.033 Base-Backbone interact. energy: -1.231 local terms energy: -170.796990 where: bonds (distance) C4'-P energy: -51.940 bonds (distance) P-C4' energy: -56.901 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -36.467 tors. eta vs tors. theta energy: 0.538 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: 1, replica: 1 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -1028.951811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.951811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.951811 (E_RNA) where: Base-Base interactions energy: -722.407 where: short stacking energy: -322.449 Base-Backbone interact. energy: -0.622 local terms energy: -305.922542 where: bonds (distance) C4'-P energy: -49.438 bonds (distance) P-C4' energy: -55.794 flat angles C4'-P-C4' energy: -68.874 flat angles P-C4'-P energy: -46.927 tors. eta vs tors. theta energy: -84.890 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: 2, replica: 6 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -978.968406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.968406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.968406 (E_RNA) where: Base-Base interactions energy: -652.062 where: short stacking energy: -293.577 Base-Backbone interact. energy: -1.182 local terms energy: -325.723930 where: bonds (distance) C4'-P energy: -61.938 bonds (distance) P-C4' energy: -55.132 flat angles C4'-P-C4' energy: -70.756 flat angles P-C4'-P energy: -47.415 tors. eta vs tors. theta energy: -90.483 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: 9 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -973.810757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.810757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.810757 (E_RNA) where: Base-Base interactions energy: -673.991 where: short stacking energy: -290.482 Base-Backbone interact. energy: -0.711 local terms energy: -299.109414 where: bonds (distance) C4'-P energy: -50.597 bonds (distance) P-C4' energy: -63.050 flat angles C4'-P-C4' energy: -64.927 flat angles P-C4'-P energy: -43.104 tors. eta vs tors. theta energy: -77.432 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: 4, replica: 8 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -843.284228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.284228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.284228 (E_RNA) where: Base-Base interactions energy: -560.879 where: short stacking energy: -252.217 Base-Backbone interact. energy: 2.323 local terms energy: -284.728120 where: bonds (distance) C4'-P energy: -59.391 bonds (distance) P-C4' energy: -51.932 flat angles C4'-P-C4' energy: -64.018 flat angles P-C4'-P energy: -43.158 tors. eta vs tors. theta energy: -66.229 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: 5, replica: 3 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -825.413531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.413531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.413531 (E_RNA) where: Base-Base interactions energy: -532.747 where: short stacking energy: -261.790 Base-Backbone interact. energy: 0.266 local terms energy: -292.932345 where: bonds (distance) C4'-P energy: -56.984 bonds (distance) P-C4' energy: -46.502 flat angles C4'-P-C4' energy: -61.686 flat angles P-C4'-P energy: -55.678 tors. eta vs tors. theta energy: -72.082 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: 6, replica: 4 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -679.824805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.824805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.824805 (E_RNA) where: Base-Base interactions energy: -434.462 where: short stacking energy: -212.748 Base-Backbone interact. energy: -1.786 local terms energy: -243.576247 where: bonds (distance) C4'-P energy: -43.666 bonds (distance) P-C4' energy: -59.625 flat angles C4'-P-C4' energy: -56.921 flat angles P-C4'-P energy: -29.051 tors. eta vs tors. theta energy: -54.314 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: 7, replica: 10 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -552.318548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.318548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.318548 (E_RNA) where: Base-Base interactions energy: -322.652 where: short stacking energy: -173.125 Base-Backbone interact. energy: -2.072 local terms energy: -227.594533 where: bonds (distance) C4'-P energy: -54.364 bonds (distance) P-C4' energy: -51.236 flat angles C4'-P-C4' energy: -46.202 flat angles P-C4'-P energy: -38.395 tors. eta vs tors. theta energy: -37.397 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: 5 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -653.348717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.348717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.348717 (E_RNA) where: Base-Base interactions energy: -432.400 where: short stacking energy: -199.554 Base-Backbone interact. energy: -0.401 local terms energy: -220.547036 where: bonds (distance) C4'-P energy: -56.229 bonds (distance) P-C4' energy: -51.896 flat angles C4'-P-C4' energy: -38.807 flat angles P-C4'-P energy: -29.410 tors. eta vs tors. theta energy: -44.204 Dist. restrs. and SS energy: 0.000 (S_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: 459 Temperature: 1.300000 Total energy: -301.768295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.768295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.768295 (E_RNA) where: Base-Base interactions energy: -110.068 where: short stacking energy: -83.849 Base-Backbone interact. energy: -1.232 local terms energy: -190.467812 where: bonds (distance) C4'-P energy: -50.356 bonds (distance) P-C4' energy: -60.009 flat angles C4'-P-C4' energy: -46.644 flat angles P-C4'-P energy: -41.292 tors. eta vs tors. theta energy: 7.834 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: 2 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -280.685860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.685860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.685860 (E_RNA) where: Base-Base interactions energy: -90.401 where: short stacking energy: -72.544 Base-Backbone interact. energy: 1.370 local terms energy: -191.655028 where: bonds (distance) C4'-P energy: -54.519 bonds (distance) P-C4' energy: -58.741 flat angles C4'-P-C4' energy: -51.963 flat angles P-C4'-P energy: -30.140 tors. eta vs tors. theta energy: 3.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -1035.710288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.710288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.710288 (E_RNA) where: Base-Base interactions energy: -709.003 where: short stacking energy: -301.851 Base-Backbone interact. energy: -1.141 local terms energy: -325.566681 where: bonds (distance) C4'-P energy: -66.491 bonds (distance) P-C4' energy: -59.794 flat angles C4'-P-C4' energy: -69.677 flat angles P-C4'-P energy: -44.610 tors. eta vs tors. theta energy: -84.995 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: 2, replica: 6 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -990.274750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.274750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.274750 (E_RNA) where: Base-Base interactions energy: -684.366 where: short stacking energy: -311.024 Base-Backbone interact. energy: 0.275 local terms energy: -306.183005 where: bonds (distance) C4'-P energy: -59.229 bonds (distance) P-C4' energy: -58.809 flat angles C4'-P-C4' energy: -65.332 flat angles P-C4'-P energy: -34.449 tors. eta vs tors. theta energy: -88.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -917.990242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.990242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.990242 (E_RNA) where: Base-Base interactions energy: -628.916 where: short stacking energy: -262.149 Base-Backbone interact. energy: -1.286 local terms energy: -287.788280 where: bonds (distance) C4'-P energy: -57.604 bonds (distance) P-C4' energy: -58.728 flat angles C4'-P-C4' energy: -67.601 flat angles P-C4'-P energy: -38.838 tors. eta vs tors. theta energy: -65.017 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: 4, replica: 8 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -826.361871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.361871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.361871 (E_RNA) where: Base-Base interactions energy: -562.782 where: short stacking energy: -243.092 Base-Backbone interact. energy: 0.123 local terms energy: -263.702760 where: bonds (distance) C4'-P energy: -56.940 bonds (distance) P-C4' energy: -44.628 flat angles C4'-P-C4' energy: -59.900 flat angles P-C4'-P energy: -39.402 tors. eta vs tors. theta energy: -62.832 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: 3 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -839.305774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.305774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.305774 (E_RNA) where: Base-Base interactions energy: -546.503 where: short stacking energy: -249.478 Base-Backbone interact. energy: 0.420 local terms energy: -293.222638 where: bonds (distance) C4'-P energy: -58.154 bonds (distance) P-C4' energy: -62.572 flat angles C4'-P-C4' energy: -55.068 flat angles P-C4'-P energy: -45.793 tors. eta vs tors. theta energy: -71.635 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: 6, replica: 4 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -729.182481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.182481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.182481 (E_RNA) where: Base-Base interactions energy: -477.963 where: short stacking energy: -226.817 Base-Backbone interact. energy: -1.453 local terms energy: -249.767011 where: bonds (distance) C4'-P energy: -60.644 bonds (distance) P-C4' energy: -47.239 flat angles C4'-P-C4' energy: -47.247 flat angles P-C4'-P energy: -43.579 tors. eta vs tors. theta energy: -51.058 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: 7, replica: 5 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -733.598364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.598364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.598364 (E_RNA) where: Base-Base interactions energy: -494.126 where: short stacking energy: -200.631 Base-Backbone interact. energy: 2.312 local terms energy: -241.784599 where: bonds (distance) C4'-P energy: -46.928 bonds (distance) P-C4' energy: -49.929 flat angles C4'-P-C4' energy: -55.913 flat angles P-C4'-P energy: -41.897 tors. eta vs tors. theta energy: -47.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -496.473688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.473688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.473688 (E_RNA) where: Base-Base interactions energy: -287.081 where: short stacking energy: -156.890 Base-Backbone interact. energy: -0.705 local terms energy: -208.687926 where: bonds (distance) C4'-P energy: -57.590 bonds (distance) P-C4' energy: -52.977 flat angles C4'-P-C4' energy: -52.346 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -20.697 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: 9, replica: 7 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -277.713517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.713517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.713517 (E_RNA) where: Base-Base interactions energy: -127.014 where: short stacking energy: -92.733 Base-Backbone interact. energy: 3.257 local terms energy: -153.956392 where: bonds (distance) C4'-P energy: -58.980 bonds (distance) P-C4' energy: -43.893 flat angles C4'-P-C4' energy: -42.807 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: 13.188 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: 2 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -252.795443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.795443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.795443 (E_RNA) where: Base-Base interactions energy: -86.364 where: short stacking energy: -74.378 Base-Backbone interact. energy: 0.333 local terms energy: -166.763705 where: bonds (distance) C4'-P energy: -44.256 bonds (distance) P-C4' energy: -50.349 flat angles C4'-P-C4' energy: -35.608 flat angles P-C4'-P energy: -30.690 tors. eta vs tors. theta energy: -5.861 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: 1, replica: 1 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -1044.581482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.581482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.581482 (E_RNA) where: Base-Base interactions energy: -731.715 where: short stacking energy: -307.296 Base-Backbone interact. energy: -1.068 local terms energy: -311.798481 where: bonds (distance) C4'-P energy: -56.644 bonds (distance) P-C4' energy: -55.098 flat angles C4'-P-C4' energy: -66.152 flat angles P-C4'-P energy: -46.837 tors. eta vs tors. theta energy: -87.067 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: 6 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -978.741964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.741964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.741964 (E_RNA) where: Base-Base interactions energy: -657.679 where: short stacking energy: -297.094 Base-Backbone interact. energy: -2.267 local terms energy: -318.796227 where: bonds (distance) C4'-P energy: -60.680 bonds (distance) P-C4' energy: -57.073 flat angles C4'-P-C4' energy: -65.533 flat angles P-C4'-P energy: -42.486 tors. eta vs tors. theta energy: -93.024 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: 461 Temperature: 1.000000 Total energy: -951.909291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.909291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.909291 (E_RNA) where: Base-Base interactions energy: -665.032 where: short stacking energy: -266.994 Base-Backbone interact. energy: -0.869 local terms energy: -286.007837 where: bonds (distance) C4'-P energy: -52.592 bonds (distance) P-C4' energy: -55.592 flat angles C4'-P-C4' energy: -62.881 flat angles P-C4'-P energy: -44.748 tors. eta vs tors. theta energy: -70.194 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: 4, replica: 3 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -889.593524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.593524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.593524 (E_RNA) where: Base-Base interactions energy: -579.304 where: short stacking energy: -298.418 Base-Backbone interact. energy: -0.617 local terms energy: -309.672181 where: bonds (distance) C4'-P energy: -52.682 bonds (distance) P-C4' energy: -55.219 flat angles C4'-P-C4' energy: -71.475 flat angles P-C4'-P energy: -45.032 tors. eta vs tors. theta energy: -85.264 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: 461 Temperature: 1.100000 Total energy: -788.607572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.607572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.607572 (E_RNA) where: Base-Base interactions energy: -520.646 where: short stacking energy: -212.161 Base-Backbone interact. energy: -0.172 local terms energy: -267.789386 where: bonds (distance) C4'-P energy: -54.425 bonds (distance) P-C4' energy: -62.318 flat angles C4'-P-C4' energy: -61.607 flat angles P-C4'-P energy: -43.845 tors. eta vs tors. theta energy: -45.594 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: 6, replica: 5 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -740.471042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.471042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.471042 (E_RNA) where: Base-Base interactions energy: -511.584 where: short stacking energy: -208.078 Base-Backbone interact. energy: 0.891 local terms energy: -229.778204 where: bonds (distance) C4'-P energy: -47.432 bonds (distance) P-C4' energy: -45.342 flat angles C4'-P-C4' energy: -52.451 flat angles P-C4'-P energy: -35.779 tors. eta vs tors. theta energy: -48.774 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: 7, replica: 4 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -678.606743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.606743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.606743 (E_RNA) where: Base-Base interactions energy: -425.853 where: short stacking energy: -191.502 Base-Backbone interact. energy: -0.201 local terms energy: -252.553638 where: bonds (distance) C4'-P energy: -57.384 bonds (distance) P-C4' energy: -53.738 flat angles C4'-P-C4' energy: -48.710 flat angles P-C4'-P energy: -49.104 tors. eta vs tors. theta energy: -43.618 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: 8, replica: 10 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -512.177796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.177796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.177796 (E_RNA) where: Base-Base interactions energy: -317.050 where: short stacking energy: -155.983 Base-Backbone interact. energy: -1.301 local terms energy: -193.826582 where: bonds (distance) C4'-P energy: -52.172 bonds (distance) P-C4' energy: -42.310 flat angles C4'-P-C4' energy: -44.944 flat angles P-C4'-P energy: -27.903 tors. eta vs tors. theta energy: -26.497 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: 9, replica: 7 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -294.732187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.732187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.732187 (E_RNA) where: Base-Base interactions energy: -150.351 where: short stacking energy: -103.307 Base-Backbone interact. energy: -0.907 local terms energy: -143.474551 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -54.470 flat angles C4'-P-C4' energy: -35.000 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: 1.852 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: 10, replica: 2 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -267.053473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.053473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.053473 (E_RNA) where: Base-Base interactions energy: -94.826 where: short stacking energy: -61.182 Base-Backbone interact. energy: -0.384 local terms energy: -171.843463 where: bonds (distance) C4'-P energy: -54.681 bonds (distance) P-C4' energy: -57.461 flat angles C4'-P-C4' energy: -44.003 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: 10.382 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: 1, replica: 1 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -1042.497655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.497655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.497655 (E_RNA) where: Base-Base interactions energy: -713.240 where: short stacking energy: -296.498 Base-Backbone interact. energy: -0.140 local terms energy: -329.117720 where: bonds (distance) C4'-P energy: -66.703 bonds (distance) P-C4' energy: -65.301 flat angles C4'-P-C4' energy: -71.555 flat angles P-C4'-P energy: -40.600 tors. eta vs tors. theta energy: -84.958 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: 2, replica: 6 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -971.024532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.024532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.024532 (E_RNA) where: Base-Base interactions energy: -656.241 where: short stacking energy: -293.161 Base-Backbone interact. energy: -0.890 local terms energy: -313.892946 where: bonds (distance) C4'-P energy: -57.089 bonds (distance) P-C4' energy: -55.066 flat angles C4'-P-C4' energy: -70.296 flat angles P-C4'-P energy: -42.707 tors. eta vs tors. theta energy: -88.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -950.224841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.224841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.224841 (E_RNA) where: Base-Base interactions energy: -658.075 where: short stacking energy: -262.924 Base-Backbone interact. energy: -3.279 local terms energy: -288.871072 where: bonds (distance) C4'-P energy: -54.168 bonds (distance) P-C4' energy: -53.562 flat angles C4'-P-C4' energy: -62.038 flat angles P-C4'-P energy: -41.729 tors. eta vs tors. theta energy: -77.375 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: 4, replica: 3 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -839.611638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.611638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.611638 (E_RNA) where: Base-Base interactions energy: -550.842 where: short stacking energy: -254.605 Base-Backbone interact. energy: -0.418 local terms energy: -288.351097 where: bonds (distance) C4'-P energy: -50.105 bonds (distance) P-C4' energy: -54.762 flat angles C4'-P-C4' energy: -67.296 flat angles P-C4'-P energy: -45.600 tors. eta vs tors. theta energy: -70.589 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: 5, replica: 8 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -821.201352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.201352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.201352 (E_RNA) where: Base-Base interactions energy: -546.935 where: short stacking energy: -243.993 Base-Backbone interact. energy: -2.001 local terms energy: -272.265795 where: bonds (distance) C4'-P energy: -57.226 bonds (distance) P-C4' energy: -50.863 flat angles C4'-P-C4' energy: -59.291 flat angles P-C4'-P energy: -35.752 tors. eta vs tors. theta energy: -69.133 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: 6, replica: 5 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -742.672973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.672973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.672973 (E_RNA) where: Base-Base interactions energy: -502.838 where: short stacking energy: -196.148 Base-Backbone interact. energy: -1.787 local terms energy: -238.048017 where: bonds (distance) C4'-P energy: -51.477 bonds (distance) P-C4' energy: -46.522 flat angles C4'-P-C4' energy: -51.680 flat angles P-C4'-P energy: -35.031 tors. eta vs tors. theta energy: -53.338 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: 7, replica: 4 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -634.758090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.758090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.758090 (E_RNA) where: Base-Base interactions energy: -407.640 where: short stacking energy: -193.825 Base-Backbone interact. energy: -1.087 local terms energy: -226.030288 where: bonds (distance) C4'-P energy: -46.932 bonds (distance) P-C4' energy: -40.038 flat angles C4'-P-C4' energy: -57.162 flat angles P-C4'-P energy: -32.474 tors. eta vs tors. theta energy: -49.424 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: 8, replica: 10 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -469.310415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.310415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.310415 (E_RNA) where: Base-Base interactions energy: -264.107 where: short stacking energy: -151.327 Base-Backbone interact. energy: -0.661 local terms energy: -204.542968 where: bonds (distance) C4'-P energy: -42.608 bonds (distance) P-C4' energy: -53.288 flat angles C4'-P-C4' energy: -50.046 flat angles P-C4'-P energy: -36.925 tors. eta vs tors. theta energy: -21.675 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: 9, replica: 2 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -287.271054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.271054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.271054 (E_RNA) where: Base-Base interactions energy: -101.522 where: short stacking energy: -98.878 Base-Backbone interact. energy: -0.808 local terms energy: -184.941307 where: bonds (distance) C4'-P energy: -46.213 bonds (distance) P-C4' energy: -60.987 flat angles C4'-P-C4' energy: -48.287 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -10.401 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: 7 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -274.891001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.891001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.891001 (E_RNA) where: Base-Base interactions energy: -97.902 where: short stacking energy: -86.045 Base-Backbone interact. energy: 0.245 local terms energy: -177.234002 where: bonds (distance) C4'-P energy: -42.465 bonds (distance) P-C4' energy: -53.966 flat angles C4'-P-C4' energy: -58.317 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -2.997 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: 1, replica: 1 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -1028.349252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.349252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.349252 (E_RNA) where: Base-Base interactions energy: -691.759 where: short stacking energy: -296.398 Base-Backbone interact. energy: -1.485 local terms energy: -335.106020 where: bonds (distance) C4'-P energy: -61.422 bonds (distance) P-C4' energy: -71.641 flat angles C4'-P-C4' energy: -72.153 flat angles P-C4'-P energy: -46.844 tors. eta vs tors. theta energy: -83.046 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: 6 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -962.116306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.116306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.116306 (E_RNA) where: Base-Base interactions energy: -634.926 where: short stacking energy: -274.690 Base-Backbone interact. energy: -2.172 local terms energy: -325.018311 where: bonds (distance) C4'-P energy: -62.385 bonds (distance) P-C4' energy: -65.026 flat angles C4'-P-C4' energy: -68.308 flat angles P-C4'-P energy: -45.205 tors. eta vs tors. theta energy: -84.095 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: 463 Temperature: 1.000000 Total energy: -978.422930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.422930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.422930 (E_RNA) where: Base-Base interactions energy: -666.889 where: short stacking energy: -262.979 Base-Backbone interact. energy: -1.279 local terms energy: -310.254853 where: bonds (distance) C4'-P energy: -60.185 bonds (distance) P-C4' energy: -59.661 flat angles C4'-P-C4' energy: -66.342 flat angles P-C4'-P energy: -51.287 tors. eta vs tors. theta energy: -72.780 Dist. restrs. and SS energy: 0.000 (S_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: 463 Temperature: 1.050000 Total energy: -836.444281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.444281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.444281 (E_RNA) where: Base-Base interactions energy: -556.623 where: short stacking energy: -269.204 Base-Backbone interact. energy: 0.026 local terms energy: -279.846841 where: bonds (distance) C4'-P energy: -59.199 bonds (distance) P-C4' energy: -49.586 flat angles C4'-P-C4' energy: -59.777 flat angles P-C4'-P energy: -37.802 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: 5, replica: 8 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -807.298612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.298612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.298612 (E_RNA) where: Base-Base interactions energy: -519.103 where: short stacking energy: -229.403 Base-Backbone interact. energy: -1.559 local terms energy: -286.637117 where: bonds (distance) C4'-P energy: -59.396 bonds (distance) P-C4' energy: -53.970 flat angles C4'-P-C4' energy: -61.780 flat angles P-C4'-P energy: -45.995 tors. eta vs tors. theta energy: -65.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -667.273513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.273513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.273513 (E_RNA) where: Base-Base interactions energy: -407.030 where: short stacking energy: -189.690 Base-Backbone interact. energy: -1.041 local terms energy: -259.202876 where: bonds (distance) C4'-P energy: -55.037 bonds (distance) P-C4' energy: -65.786 flat angles C4'-P-C4' energy: -61.343 flat angles P-C4'-P energy: -30.946 tors. eta vs tors. theta energy: -46.091 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: 7, replica: 5 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -696.383426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.383426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.383426 (E_RNA) where: Base-Base interactions energy: -452.063 where: short stacking energy: -201.778 Base-Backbone interact. energy: -0.313 local terms energy: -244.006964 where: bonds (distance) C4'-P energy: -57.585 bonds (distance) P-C4' energy: -57.279 flat angles C4'-P-C4' energy: -55.597 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -47.754 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: 10 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -472.793073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.793073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.793073 (E_RNA) where: Base-Base interactions energy: -273.316 where: short stacking energy: -134.250 Base-Backbone interact. energy: 2.701 local terms energy: -202.177531 where: bonds (distance) C4'-P energy: -39.199 bonds (distance) P-C4' energy: -49.877 flat angles C4'-P-C4' energy: -57.983 flat angles P-C4'-P energy: -34.300 tors. eta vs tors. theta energy: -20.819 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: 2 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -272.884572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.884572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.884572 (E_RNA) where: Base-Base interactions energy: -95.012 where: short stacking energy: -71.808 Base-Backbone interact. energy: 3.734 local terms energy: -181.607066 where: bonds (distance) C4'-P energy: -53.874 bonds (distance) P-C4' energy: -55.242 flat angles C4'-P-C4' energy: -56.690 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: 12.119 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: 10, replica: 7 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -267.585717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.585717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.585717 (E_RNA) where: Base-Base interactions energy: -103.411 where: short stacking energy: -96.384 Base-Backbone interact. energy: 6.356 local terms energy: -170.530561 where: bonds (distance) C4'-P energy: -41.278 bonds (distance) P-C4' energy: -56.155 flat angles C4'-P-C4' energy: -51.455 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -0.916 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: 1, replica: 1 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -1010.258634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.258634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.258634 (E_RNA) where: Base-Base interactions energy: -720.799 where: short stacking energy: -297.587 Base-Backbone interact. energy: -2.593 local terms energy: -286.866162 where: bonds (distance) C4'-P energy: -56.139 bonds (distance) P-C4' energy: -40.419 flat angles C4'-P-C4' energy: -68.131 flat angles P-C4'-P energy: -44.434 tors. eta vs tors. theta energy: -77.744 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: 6 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -967.614397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.614397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.614397 (E_RNA) where: Base-Base interactions energy: -645.128 where: short stacking energy: -284.513 Base-Backbone interact. energy: -1.378 local terms energy: -321.108223 where: bonds (distance) C4'-P energy: -57.301 bonds (distance) P-C4' energy: -66.029 flat angles C4'-P-C4' energy: -69.792 flat angles P-C4'-P energy: -43.296 tors. eta vs tors. theta energy: -84.690 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: 3, replica: 9 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -971.366670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.366670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.366670 (E_RNA) where: Base-Base interactions energy: -663.100 where: short stacking energy: -269.879 Base-Backbone interact. energy: -1.652 local terms energy: -306.614838 where: bonds (distance) C4'-P energy: -66.737 bonds (distance) P-C4' energy: -55.938 flat angles C4'-P-C4' energy: -60.079 flat angles P-C4'-P energy: -42.416 tors. eta vs tors. theta energy: -81.445 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: 3 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -863.714553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.714553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.714553 (E_RNA) where: Base-Base interactions energy: -560.140 where: short stacking energy: -266.873 Base-Backbone interact. energy: -2.423 local terms energy: -301.151763 where: bonds (distance) C4'-P energy: -50.602 bonds (distance) P-C4' energy: -63.682 flat angles C4'-P-C4' energy: -61.581 flat angles P-C4'-P energy: -44.379 tors. eta vs tors. theta energy: -80.907 Dist. restrs. and SS energy: 0.000 (S_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: 464 Temperature: 1.100000 Total energy: -841.999669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.999669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.999669 (E_RNA) where: Base-Base interactions energy: -569.267 where: short stacking energy: -238.546 Base-Backbone interact. energy: -1.527 local terms energy: -271.205199 where: bonds (distance) C4'-P energy: -47.015 bonds (distance) P-C4' energy: -65.118 flat angles C4'-P-C4' energy: -60.948 flat angles P-C4'-P energy: -40.196 tors. eta vs tors. theta energy: -57.928 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: 6, replica: 4 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -681.182392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.182392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.182392 (E_RNA) where: Base-Base interactions energy: -438.705 where: short stacking energy: -213.953 Base-Backbone interact. energy: 0.947 local terms energy: -243.425105 where: bonds (distance) C4'-P energy: -44.640 bonds (distance) P-C4' energy: -48.981 flat angles C4'-P-C4' energy: -63.062 flat angles P-C4'-P energy: -32.511 tors. eta vs tors. theta energy: -54.231 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: 5 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -716.253815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.253815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.253815 (E_RNA) where: Base-Base interactions energy: -478.052 where: short stacking energy: -217.844 Base-Backbone interact. energy: -0.920 local terms energy: -237.281978 where: bonds (distance) C4'-P energy: -55.806 bonds (distance) P-C4' energy: -47.097 flat angles C4'-P-C4' energy: -57.104 flat angles P-C4'-P energy: -33.926 tors. eta vs tors. theta energy: -43.349 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: 8, replica: 10 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -462.212682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.212682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.212682 (E_RNA) where: Base-Base interactions energy: -253.388 where: short stacking energy: -120.521 Base-Backbone interact. energy: -2.720 local terms energy: -206.104905 where: bonds (distance) C4'-P energy: -45.949 bonds (distance) P-C4' energy: -59.465 flat angles C4'-P-C4' energy: -57.576 flat angles P-C4'-P energy: -32.627 tors. eta vs tors. theta energy: -10.488 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: 9, replica: 2 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -281.277951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.277951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.277951 (E_RNA) where: Base-Base interactions energy: -123.060 where: short stacking energy: -103.780 Base-Backbone interact. energy: 0.392 local terms energy: -158.609856 where: bonds (distance) C4'-P energy: -48.372 bonds (distance) P-C4' energy: -51.058 flat angles C4'-P-C4' energy: -35.827 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -2.569 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: 10, replica: 7 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -258.695047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.695047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.695047 (E_RNA) where: Base-Base interactions energy: -105.419 where: short stacking energy: -85.097 Base-Backbone interact. energy: -1.362 local terms energy: -151.913974 where: bonds (distance) C4'-P energy: -30.830 bonds (distance) P-C4' energy: -57.980 flat angles C4'-P-C4' energy: -40.039 flat angles P-C4'-P energy: -28.383 tors. eta vs tors. theta energy: 5.318 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: 1 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -1024.068166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.068166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.068166 (E_RNA) where: Base-Base interactions energy: -695.223 where: short stacking energy: -285.653 Base-Backbone interact. energy: -2.150 local terms energy: -326.695741 where: bonds (distance) C4'-P energy: -60.159 bonds (distance) P-C4' energy: -64.081 flat angles C4'-P-C4' energy: -65.113 flat angles P-C4'-P energy: -51.890 tors. eta vs tors. theta energy: -85.453 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: 465 Temperature: 0.950000 Total energy: -1008.240482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.240482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.240482 (E_RNA) where: Base-Base interactions energy: -704.731 where: short stacking energy: -286.603 Base-Backbone interact. energy: -1.586 local terms energy: -301.923609 where: bonds (distance) C4'-P energy: -56.955 bonds (distance) P-C4' energy: -65.533 flat angles C4'-P-C4' energy: -64.684 flat angles P-C4'-P energy: -33.967 tors. eta vs tors. theta energy: -80.785 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: 6 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -935.049963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.049963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.049963 (E_RNA) where: Base-Base interactions energy: -625.058 where: short stacking energy: -290.081 Base-Backbone interact. energy: -0.811 local terms energy: -309.181247 where: bonds (distance) C4'-P energy: -64.162 bonds (distance) P-C4' energy: -49.730 flat angles C4'-P-C4' energy: -65.425 flat angles P-C4'-P energy: -42.723 tors. eta vs tors. theta energy: -87.141 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: 3 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -867.306173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.306173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.306173 (E_RNA) where: Base-Base interactions energy: -567.792 where: short stacking energy: -262.857 Base-Backbone interact. energy: -1.954 local terms energy: -297.559700 where: bonds (distance) C4'-P energy: -51.719 bonds (distance) P-C4' energy: -53.413 flat angles C4'-P-C4' energy: -69.319 flat angles P-C4'-P energy: -45.343 tors. eta vs tors. theta energy: -77.766 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: 5, replica: 8 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -858.064586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.064586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.064586 (E_RNA) where: Base-Base interactions energy: -572.457 where: short stacking energy: -247.636 Base-Backbone interact. energy: -1.389 local terms energy: -284.218387 where: bonds (distance) C4'-P energy: -49.236 bonds (distance) P-C4' energy: -58.479 flat angles C4'-P-C4' energy: -71.571 flat angles P-C4'-P energy: -42.086 tors. eta vs tors. theta energy: -62.846 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: 6, replica: 5 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -740.683579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.683579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.683579 (E_RNA) where: Base-Base interactions energy: -474.194 where: short stacking energy: -206.578 Base-Backbone interact. energy: 0.396 local terms energy: -266.885560 where: bonds (distance) C4'-P energy: -63.447 bonds (distance) P-C4' energy: -55.349 flat angles C4'-P-C4' energy: -49.889 flat angles P-C4'-P energy: -34.543 tors. eta vs tors. theta energy: -63.657 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: 7, replica: 4 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -664.142718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.142718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.142718 (E_RNA) where: Base-Base interactions energy: -426.762 where: short stacking energy: -183.262 Base-Backbone interact. energy: 0.631 local terms energy: -238.011745 where: bonds (distance) C4'-P energy: -51.377 bonds (distance) P-C4' energy: -55.327 flat angles C4'-P-C4' energy: -51.599 flat angles P-C4'-P energy: -30.254 tors. eta vs tors. theta energy: -49.454 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: 10 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -447.777903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.777903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.777903 (E_RNA) where: Base-Base interactions energy: -266.776 where: short stacking energy: -134.338 Base-Backbone interact. energy: 2.095 local terms energy: -183.096527 where: bonds (distance) C4'-P energy: -45.044 bonds (distance) P-C4' energy: -60.354 flat angles C4'-P-C4' energy: -50.036 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -3.945 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: 2 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -322.979692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.979692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.979692 (E_RNA) where: Base-Base interactions energy: -134.244 where: short stacking energy: -86.074 Base-Backbone interact. energy: 3.828 local terms energy: -192.563475 where: bonds (distance) C4'-P energy: -55.092 bonds (distance) P-C4' energy: -60.820 flat angles C4'-P-C4' energy: -50.412 flat angles P-C4'-P energy: -32.430 tors. eta vs tors. theta energy: 6.190 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: 10, replica: 7 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -245.052966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.052966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.052966 (E_RNA) where: Base-Base interactions energy: -88.909 where: short stacking energy: -79.472 Base-Backbone interact. energy: 3.748 local terms energy: -159.892093 where: bonds (distance) C4'-P energy: -48.855 bonds (distance) P-C4' energy: -54.149 flat angles C4'-P-C4' energy: -39.059 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: 4.374 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: 9 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -1010.857436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.857436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.857436 (E_RNA) where: Base-Base interactions energy: -695.445 where: short stacking energy: -270.975 Base-Backbone interact. energy: -0.486 local terms energy: -314.926561 where: bonds (distance) C4'-P energy: -61.984 bonds (distance) P-C4' energy: -61.839 flat angles C4'-P-C4' energy: -68.756 flat angles P-C4'-P energy: -48.623 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: 2, replica: 1 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -1001.952490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.952490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.952490 (E_RNA) where: Base-Base interactions energy: -681.071 where: short stacking energy: -279.988 Base-Backbone interact. energy: -0.029 local terms energy: -320.852086 where: bonds (distance) C4'-P energy: -56.797 bonds (distance) P-C4' energy: -61.357 flat angles C4'-P-C4' energy: -74.744 flat angles P-C4'-P energy: -44.299 tors. eta vs tors. theta energy: -83.655 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: 6 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -932.887515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.887515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.887515 (E_RNA) where: Base-Base interactions energy: -626.877 where: short stacking energy: -280.779 Base-Backbone interact. energy: 0.238 local terms energy: -306.247893 where: bonds (distance) C4'-P energy: -58.367 bonds (distance) P-C4' energy: -58.164 flat angles C4'-P-C4' energy: -65.852 flat angles P-C4'-P energy: -40.863 tors. eta vs tors. theta energy: -83.001 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: 4, replica: 3 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -863.608828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.608828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.608828 (E_RNA) where: Base-Base interactions energy: -567.582 where: short stacking energy: -264.883 Base-Backbone interact. energy: -1.860 local terms energy: -294.166842 where: bonds (distance) C4'-P energy: -51.214 bonds (distance) P-C4' energy: -55.783 flat angles C4'-P-C4' energy: -65.991 flat angles P-C4'-P energy: -46.907 tors. eta vs tors. theta energy: -74.273 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: 8 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -796.582692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.582692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.582692 (E_RNA) where: Base-Base interactions energy: -512.421 where: short stacking energy: -234.871 Base-Backbone interact. energy: -0.593 local terms energy: -283.568637 where: bonds (distance) C4'-P energy: -61.152 bonds (distance) P-C4' energy: -60.867 flat angles C4'-P-C4' energy: -54.329 flat angles P-C4'-P energy: -51.570 tors. eta vs tors. theta energy: -55.650 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: 6, replica: 5 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -728.625020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.625020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.625020 (E_RNA) where: Base-Base interactions energy: -478.321 where: short stacking energy: -193.811 Base-Backbone interact. energy: -1.909 local terms energy: -248.394406 where: bonds (distance) C4'-P energy: -53.937 bonds (distance) P-C4' energy: -54.545 flat angles C4'-P-C4' energy: -53.217 flat angles P-C4'-P energy: -43.621 tors. eta vs tors. theta energy: -43.074 Dist. restrs. and SS energy: 0.000 (S_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: 466 Temperature: 1.200000 Total energy: -704.202628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.202628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.202628 (E_RNA) where: Base-Base interactions energy: -473.516 where: short stacking energy: -205.825 Base-Backbone interact. energy: -2.418 local terms energy: -228.268210 where: bonds (distance) C4'-P energy: -48.588 bonds (distance) P-C4' energy: -57.256 flat angles C4'-P-C4' energy: -48.310 flat angles P-C4'-P energy: -32.567 tors. eta vs tors. theta energy: -41.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -458.496416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.496416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.496416 (E_RNA) where: Base-Base interactions energy: -270.115 where: short stacking energy: -138.056 Base-Backbone interact. energy: 1.200 local terms energy: -189.580850 where: bonds (distance) C4'-P energy: -43.300 bonds (distance) P-C4' energy: -52.812 flat angles C4'-P-C4' energy: -45.770 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -20.871 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: 2 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -305.115044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.115044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.115044 (E_RNA) where: Base-Base interactions energy: -134.572 where: short stacking energy: -80.326 Base-Backbone interact. energy: -2.560 local terms energy: -167.983329 where: bonds (distance) C4'-P energy: -49.676 bonds (distance) P-C4' energy: -60.777 flat angles C4'-P-C4' energy: -39.386 flat angles P-C4'-P energy: -29.453 tors. eta vs tors. theta energy: 11.310 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: 7 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -247.652644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.652644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.652644 (E_RNA) where: Base-Base interactions energy: -88.706 where: short stacking energy: -83.749 Base-Backbone interact. energy: 0.707 local terms energy: -159.653153 where: bonds (distance) C4'-P energy: -36.508 bonds (distance) P-C4' energy: -50.106 flat angles C4'-P-C4' energy: -47.671 flat angles P-C4'-P energy: -27.429 tors. eta vs tors. theta energy: 2.060 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: 1, replica: 9 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -1024.049427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.049427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.049427 (E_RNA) where: Base-Base interactions energy: -691.163 where: short stacking energy: -302.374 Base-Backbone interact. energy: -1.963 local terms energy: -330.922981 where: bonds (distance) C4'-P energy: -66.824 bonds (distance) P-C4' energy: -58.535 flat angles C4'-P-C4' energy: -71.368 flat angles P-C4'-P energy: -46.941 tors. eta vs tors. theta energy: -87.254 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: 2, replica: 1 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -1021.213073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.213073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.213073 (E_RNA) where: Base-Base interactions energy: -682.497 where: short stacking energy: -289.333 Base-Backbone interact. energy: -2.104 local terms energy: -336.611479 where: bonds (distance) C4'-P energy: -69.010 bonds (distance) P-C4' energy: -64.376 flat angles C4'-P-C4' energy: -69.082 flat angles P-C4'-P energy: -50.481 tors. eta vs tors. theta energy: -83.663 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: 3, replica: 6 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -938.596268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.596268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.596268 (E_RNA) where: Base-Base interactions energy: -633.598 where: short stacking energy: -279.447 Base-Backbone interact. energy: -0.350 local terms energy: -304.648405 where: bonds (distance) C4'-P energy: -51.256 bonds (distance) P-C4' energy: -59.744 flat angles C4'-P-C4' energy: -62.263 flat angles P-C4'-P energy: -43.438 tors. eta vs tors. theta energy: -87.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -845.223740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.223740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.223740 (E_RNA) where: Base-Base interactions energy: -544.790 where: short stacking energy: -254.057 Base-Backbone interact. energy: -1.231 local terms energy: -299.202310 where: bonds (distance) C4'-P energy: -51.248 bonds (distance) P-C4' energy: -61.711 flat angles C4'-P-C4' energy: -68.300 flat angles P-C4'-P energy: -41.314 tors. eta vs tors. theta energy: -76.629 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: 5, replica: 8 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -823.593898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.593898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.593898 (E_RNA) where: Base-Base interactions energy: -544.534 where: short stacking energy: -253.223 Base-Backbone interact. energy: 2.406 local terms energy: -281.466412 where: bonds (distance) C4'-P energy: -50.091 bonds (distance) P-C4' energy: -59.980 flat angles C4'-P-C4' energy: -60.626 flat angles P-C4'-P energy: -38.781 tors. eta vs tors. theta energy: -71.989 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: 6, replica: 4 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -755.132988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.132988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.132988 (E_RNA) where: Base-Base interactions energy: -509.141 where: short stacking energy: -224.666 Base-Backbone interact. energy: -2.012 local terms energy: -243.980765 where: bonds (distance) C4'-P energy: -42.640 bonds (distance) P-C4' energy: -48.549 flat angles C4'-P-C4' energy: -59.004 flat angles P-C4'-P energy: -34.484 tors. eta vs tors. theta energy: -59.304 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: 5 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -693.650224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.650224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.650224 (E_RNA) where: Base-Base interactions energy: -465.939 where: short stacking energy: -211.757 Base-Backbone interact. energy: -1.037 local terms energy: -226.674425 where: bonds (distance) C4'-P energy: -35.947 bonds (distance) P-C4' energy: -46.362 flat angles C4'-P-C4' energy: -48.010 flat angles P-C4'-P energy: -38.590 tors. eta vs tors. theta energy: -57.764 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: 10 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -460.289476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.289476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.289476 (E_RNA) where: Base-Base interactions energy: -269.291 where: short stacking energy: -141.063 Base-Backbone interact. energy: -1.674 local terms energy: -189.324853 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -53.909 flat angles C4'-P-C4' energy: -53.821 flat angles P-C4'-P energy: -34.160 tors. eta vs tors. theta energy: -20.020 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: 9, replica: 2 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -323.619807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.619807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.619807 (E_RNA) where: Base-Base interactions energy: -136.387 where: short stacking energy: -99.105 Base-Backbone interact. energy: -1.127 local terms energy: -186.106593 where: bonds (distance) C4'-P energy: -43.722 bonds (distance) P-C4' energy: -62.914 flat angles C4'-P-C4' energy: -52.458 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -6.996 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: 10, replica: 7 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -258.631842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.631842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.631842 (E_RNA) where: Base-Base interactions energy: -91.757 where: short stacking energy: -79.894 Base-Backbone interact. energy: 0.942 local terms energy: -167.815994 where: bonds (distance) C4'-P energy: -40.166 bonds (distance) P-C4' energy: -54.371 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -39.064 tors. eta vs tors. theta energy: -5.509 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: 1, replica: 9 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -1036.815494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.815494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.815494 (E_RNA) where: Base-Base interactions energy: -720.171 where: short stacking energy: -299.229 Base-Backbone interact. energy: -1.997 local terms energy: -314.647188 where: bonds (distance) C4'-P energy: -51.694 bonds (distance) P-C4' energy: -60.493 flat angles C4'-P-C4' energy: -72.579 flat angles P-C4'-P energy: -41.300 tors. eta vs tors. theta energy: -88.580 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: 2, replica: 1 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -1011.038923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.038923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.038923 (E_RNA) where: Base-Base interactions energy: -704.985 where: short stacking energy: -310.150 Base-Backbone interact. energy: -1.411 local terms energy: -304.643039 where: bonds (distance) C4'-P energy: -54.084 bonds (distance) P-C4' energy: -47.931 flat angles C4'-P-C4' energy: -68.974 flat angles P-C4'-P energy: -48.872 tors. eta vs tors. theta energy: -84.782 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: 3, replica: 6 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -960.905913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.905913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.905913 (E_RNA) where: Base-Base interactions energy: -644.843 where: short stacking energy: -295.938 Base-Backbone interact. energy: -0.227 local terms energy: -315.835895 where: bonds (distance) C4'-P energy: -59.661 bonds (distance) P-C4' energy: -59.164 flat angles C4'-P-C4' energy: -61.382 flat angles P-C4'-P energy: -46.568 tors. eta vs tors. theta energy: -89.060 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: 4, replica: 3 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -853.522683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.522683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.522683 (E_RNA) where: Base-Base interactions energy: -553.306 where: short stacking energy: -257.478 Base-Backbone interact. energy: -3.340 local terms energy: -296.876437 where: bonds (distance) C4'-P energy: -52.678 bonds (distance) P-C4' energy: -66.551 flat angles C4'-P-C4' energy: -62.537 flat angles P-C4'-P energy: -45.251 tors. eta vs tors. theta energy: -69.860 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: 5, replica: 8 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -828.677042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.677042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.677042 (E_RNA) where: Base-Base interactions energy: -570.047 where: short stacking energy: -246.649 Base-Backbone interact. energy: 0.381 local terms energy: -259.011006 where: bonds (distance) C4'-P energy: -51.953 bonds (distance) P-C4' energy: -54.870 flat angles C4'-P-C4' energy: -56.467 flat angles P-C4'-P energy: -39.303 tors. eta vs tors. theta energy: -56.418 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: 4 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -743.548934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.548934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.548934 (E_RNA) where: Base-Base interactions energy: -469.878 where: short stacking energy: -229.495 Base-Backbone interact. energy: 0.609 local terms energy: -274.280068 where: bonds (distance) C4'-P energy: -46.097 bonds (distance) P-C4' energy: -57.749 flat angles C4'-P-C4' energy: -63.833 flat angles P-C4'-P energy: -39.476 tors. eta vs tors. theta energy: -67.125 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: 7, replica: 5 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -702.420508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.420508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.420508 (E_RNA) where: Base-Base interactions energy: -464.881 where: short stacking energy: -205.128 Base-Backbone interact. energy: -0.963 local terms energy: -236.576290 where: bonds (distance) C4'-P energy: -56.423 bonds (distance) P-C4' energy: -50.524 flat angles C4'-P-C4' energy: -58.086 flat angles P-C4'-P energy: -33.677 tors. eta vs tors. theta energy: -37.867 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: 8, replica: 10 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -460.908986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.908986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.908986 (E_RNA) where: Base-Base interactions energy: -262.295 where: short stacking energy: -143.373 Base-Backbone interact. energy: -1.230 local terms energy: -197.384378 where: bonds (distance) C4'-P energy: -42.251 bonds (distance) P-C4' energy: -49.715 flat angles C4'-P-C4' energy: -58.794 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -20.006 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: 9, replica: 7 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -276.080674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.080674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.080674 (E_RNA) where: Base-Base interactions energy: -94.496 where: short stacking energy: -93.667 Base-Backbone interact. energy: -1.939 local terms energy: -179.646068 where: bonds (distance) C4'-P energy: -54.153 bonds (distance) P-C4' energy: -45.649 flat angles C4'-P-C4' energy: -58.563 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: 6.122 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: 10, replica: 2 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -252.585469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.585469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.585469 (E_RNA) where: Base-Base interactions energy: -100.859 where: short stacking energy: -89.599 Base-Backbone interact. energy: 1.717 local terms energy: -153.443313 where: bonds (distance) C4'-P energy: -44.393 bonds (distance) P-C4' energy: -47.510 flat angles C4'-P-C4' energy: -36.993 flat angles P-C4'-P energy: -35.307 tors. eta vs tors. theta energy: 10.760 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: 9 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -1029.223518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.223518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.223518 (E_RNA) where: Base-Base interactions energy: -723.731 where: short stacking energy: -293.953 Base-Backbone interact. energy: -2.538 local terms energy: -302.954126 where: bonds (distance) C4'-P energy: -52.627 bonds (distance) P-C4' energy: -51.113 flat angles C4'-P-C4' energy: -65.754 flat angles P-C4'-P energy: -46.353 tors. eta vs tors. theta energy: -87.108 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: 2, replica: 1 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -1018.184165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.184165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.184165 (E_RNA) where: Base-Base interactions energy: -692.305 where: short stacking energy: -305.766 Base-Backbone interact. energy: -1.926 local terms energy: -323.953267 where: bonds (distance) C4'-P energy: -60.468 bonds (distance) P-C4' energy: -60.091 flat angles C4'-P-C4' energy: -65.556 flat angles P-C4'-P energy: -50.504 tors. eta vs tors. theta energy: -87.334 Dist. restrs. and SS energy: 0.000 (S_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: 469 Temperature: 1.000000 Total energy: -956.110455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.110455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.110455 (E_RNA) where: Base-Base interactions energy: -631.051 where: short stacking energy: -298.126 Base-Backbone interact. energy: 0.048 local terms energy: -325.107192 where: bonds (distance) C4'-P energy: -62.440 bonds (distance) P-C4' energy: -60.040 flat angles C4'-P-C4' energy: -68.744 flat angles P-C4'-P energy: -41.049 tors. eta vs tors. theta energy: -92.835 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: 4, replica: 3 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -840.672444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.672444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.672444 (E_RNA) where: Base-Base interactions energy: -543.358 where: short stacking energy: -258.012 Base-Backbone interact. energy: 0.341 local terms energy: -297.654722 where: bonds (distance) C4'-P energy: -58.101 bonds (distance) P-C4' energy: -60.046 flat angles C4'-P-C4' energy: -61.727 flat angles P-C4'-P energy: -38.558 tors. eta vs tors. theta energy: -79.223 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: 8 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -795.246091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.246091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.246091 (E_RNA) where: Base-Base interactions energy: -534.791 where: short stacking energy: -234.762 Base-Backbone interact. energy: -0.639 local terms energy: -259.816211 where: bonds (distance) C4'-P energy: -53.437 bonds (distance) P-C4' energy: -53.363 flat angles C4'-P-C4' energy: -56.202 flat angles P-C4'-P energy: -34.134 tors. eta vs tors. theta energy: -62.680 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: 6, replica: 4 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -749.842412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.842412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.842412 (E_RNA) where: Base-Base interactions energy: -464.821 where: short stacking energy: -223.612 Base-Backbone interact. energy: -1.483 local terms energy: -283.538114 where: bonds (distance) C4'-P energy: -61.183 bonds (distance) P-C4' energy: -63.455 flat angles C4'-P-C4' energy: -60.519 flat angles P-C4'-P energy: -35.574 tors. eta vs tors. theta energy: -62.808 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: 7, replica: 5 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -711.737486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.737486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.737486 (E_RNA) where: Base-Base interactions energy: -469.487 where: short stacking energy: -221.006 Base-Backbone interact. energy: -0.151 local terms energy: -242.098829 where: bonds (distance) C4'-P energy: -50.607 bonds (distance) P-C4' energy: -43.731 flat angles C4'-P-C4' energy: -56.243 flat angles P-C4'-P energy: -38.094 tors. eta vs tors. theta energy: -53.424 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: 8, replica: 10 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -440.531132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.531132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.531132 (E_RNA) where: Base-Base interactions energy: -229.980 where: short stacking energy: -128.421 Base-Backbone interact. energy: -1.084 local terms energy: -209.467121 where: bonds (distance) C4'-P energy: -54.297 bonds (distance) P-C4' energy: -53.506 flat angles C4'-P-C4' energy: -56.904 flat angles P-C4'-P energy: -30.964 tors. eta vs tors. theta energy: -13.796 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: 9, replica: 7 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -289.977141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.977141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.977141 (E_RNA) where: Base-Base interactions energy: -109.707 where: short stacking energy: -93.595 Base-Backbone interact. energy: 0.720 local terms energy: -180.989858 where: bonds (distance) C4'-P energy: -44.665 bonds (distance) P-C4' energy: -64.362 flat angles C4'-P-C4' energy: -44.254 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -6.899 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: 10, replica: 2 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -258.452452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.452452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.452452 (E_RNA) where: Base-Base interactions energy: -96.047 where: short stacking energy: -82.410 Base-Backbone interact. energy: 2.624 local terms energy: -165.028939 where: bonds (distance) C4'-P energy: -38.205 bonds (distance) P-C4' energy: -58.909 flat angles C4'-P-C4' energy: -49.549 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -1.217 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: 1, replica: 1 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -1011.142932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.142932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.142932 (E_RNA) where: Base-Base interactions energy: -694.897 where: short stacking energy: -295.937 Base-Backbone interact. energy: -1.935 local terms energy: -314.310685 where: bonds (distance) C4'-P energy: -50.473 bonds (distance) P-C4' energy: -60.505 flat angles C4'-P-C4' energy: -73.305 flat angles P-C4'-P energy: -45.790 tors. eta vs tors. theta energy: -84.238 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: 2, replica: 9 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -998.716303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.716303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.716303 (E_RNA) where: Base-Base interactions energy: -691.368 where: short stacking energy: -275.023 Base-Backbone interact. energy: -2.199 local terms energy: -305.149757 where: bonds (distance) C4'-P energy: -59.685 bonds (distance) P-C4' energy: -61.477 flat angles C4'-P-C4' energy: -60.676 flat angles P-C4'-P energy: -44.542 tors. eta vs tors. theta energy: -78.770 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: 3, replica: 6 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -975.878343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.878343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.878343 (E_RNA) where: Base-Base interactions energy: -648.172 where: short stacking energy: -293.865 Base-Backbone interact. energy: -0.810 local terms energy: -326.897293 where: bonds (distance) C4'-P energy: -59.290 bonds (distance) P-C4' energy: -52.701 flat angles C4'-P-C4' energy: -67.004 flat angles P-C4'-P energy: -51.456 tors. eta vs tors. theta energy: -96.446 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: 4, replica: 3 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -804.273267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.273267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.273267 (E_RNA) where: Base-Base interactions energy: -534.391 where: short stacking energy: -267.021 Base-Backbone interact. energy: 1.442 local terms energy: -271.323704 where: bonds (distance) C4'-P energy: -56.969 bonds (distance) P-C4' energy: -52.161 flat angles C4'-P-C4' energy: -60.435 flat angles P-C4'-P energy: -37.477 tors. eta vs tors. theta energy: -64.282 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: 5, replica: 4 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -761.396051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.396051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.396051 (E_RNA) where: Base-Base interactions energy: -514.158 where: short stacking energy: -229.235 Base-Backbone interact. energy: -1.001 local terms energy: -246.236770 where: bonds (distance) C4'-P energy: -50.067 bonds (distance) P-C4' energy: -62.230 flat angles C4'-P-C4' energy: -53.147 flat angles P-C4'-P energy: -29.846 tors. eta vs tors. theta energy: -50.947 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: 6, replica: 8 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -764.047075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.047075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.047075 (E_RNA) where: Base-Base interactions energy: -503.323 where: short stacking energy: -239.464 Base-Backbone interact. energy: -1.475 local terms energy: -259.249778 where: bonds (distance) C4'-P energy: -61.160 bonds (distance) P-C4' energy: -54.587 flat angles C4'-P-C4' energy: -51.828 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -65.078 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: 7, replica: 5 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -714.504659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.504659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.504659 (E_RNA) where: Base-Base interactions energy: -474.250 where: short stacking energy: -202.292 Base-Backbone interact. energy: 2.086 local terms energy: -242.340590 where: bonds (distance) C4'-P energy: -43.291 bonds (distance) P-C4' energy: -62.140 flat angles C4'-P-C4' energy: -56.668 flat angles P-C4'-P energy: -34.624 tors. eta vs tors. theta energy: -45.618 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: 8, replica: 10 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -474.700091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.700091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.700091 (E_RNA) where: Base-Base interactions energy: -262.405 where: short stacking energy: -140.775 Base-Backbone interact. energy: -1.339 local terms energy: -210.956373 where: bonds (distance) C4'-P energy: -57.711 bonds (distance) P-C4' energy: -52.471 flat angles C4'-P-C4' energy: -47.548 flat angles P-C4'-P energy: -34.391 tors. eta vs tors. theta energy: -18.835 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: 9, replica: 2 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -293.090052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.090052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.090052 (E_RNA) where: Base-Base interactions energy: -126.168 where: short stacking energy: -81.520 Base-Backbone interact. energy: -1.699 local terms energy: -165.223855 where: bonds (distance) C4'-P energy: -56.076 bonds (distance) P-C4' energy: -56.870 flat angles C4'-P-C4' energy: -37.774 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: 8.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -248.389228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.389228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.389228 (E_RNA) where: Base-Base interactions energy: -78.922 where: short stacking energy: -72.676 Base-Backbone interact. energy: -0.993 local terms energy: -168.473922 where: bonds (distance) C4'-P energy: -53.940 bonds (distance) P-C4' energy: -58.904 flat angles C4'-P-C4' energy: -35.556 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: 7.356 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: 1, replica: 1 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -997.422620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.422620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.422620 (E_RNA) where: Base-Base interactions energy: -694.878 where: short stacking energy: -289.860 Base-Backbone interact. energy: -1.156 local terms energy: -301.389052 where: bonds (distance) C4'-P energy: -55.713 bonds (distance) P-C4' energy: -55.603 flat angles C4'-P-C4' energy: -60.832 flat angles P-C4'-P energy: -47.113 tors. eta vs tors. theta energy: -82.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -1000.013302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.013302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.013302 (E_RNA) where: Base-Base interactions energy: -693.730 where: short stacking energy: -292.560 Base-Backbone interact. energy: -2.171 local terms energy: -304.112715 where: bonds (distance) C4'-P energy: -52.631 bonds (distance) P-C4' energy: -58.306 flat angles C4'-P-C4' energy: -68.433 flat angles P-C4'-P energy: -43.815 tors. eta vs tors. theta energy: -80.928 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: 3, replica: 6 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -959.609193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.609193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.609193 (E_RNA) where: Base-Base interactions energy: -646.793 where: short stacking energy: -306.458 Base-Backbone interact. energy: -2.151 local terms energy: -310.665465 where: bonds (distance) C4'-P energy: -59.082 bonds (distance) P-C4' energy: -56.039 flat angles C4'-P-C4' energy: -69.410 flat angles P-C4'-P energy: -33.950 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: 4 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -815.800534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.800534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.800534 (E_RNA) where: Base-Base interactions energy: -517.449 where: short stacking energy: -257.008 Base-Backbone interact. energy: 1.456 local terms energy: -299.807699 where: bonds (distance) C4'-P energy: -60.116 bonds (distance) P-C4' energy: -55.650 flat angles C4'-P-C4' energy: -69.395 flat angles P-C4'-P energy: -46.852 tors. eta vs tors. theta energy: -67.796 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: 5, replica: 3 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -827.150133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.150133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.150133 (E_RNA) where: Base-Base interactions energy: -556.780 where: short stacking energy: -254.314 Base-Backbone interact. energy: 4.860 local terms energy: -275.229442 where: bonds (distance) C4'-P energy: -51.738 bonds (distance) P-C4' energy: -59.271 flat angles C4'-P-C4' energy: -52.903 flat angles P-C4'-P energy: -46.968 tors. eta vs tors. theta energy: -64.350 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: 8 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -774.382492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.382492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.382492 (E_RNA) where: Base-Base interactions energy: -526.035 where: short stacking energy: -218.228 Base-Backbone interact. energy: 0.175 local terms energy: -248.522528 where: bonds (distance) C4'-P energy: -54.921 bonds (distance) P-C4' energy: -60.782 flat angles C4'-P-C4' energy: -47.956 flat angles P-C4'-P energy: -29.925 tors. eta vs tors. theta energy: -54.939 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: 7, replica: 5 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -646.218001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.218001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.218001 (E_RNA) where: Base-Base interactions energy: -415.543 where: short stacking energy: -188.401 Base-Backbone interact. energy: 0.971 local terms energy: -231.646284 where: bonds (distance) C4'-P energy: -40.638 bonds (distance) P-C4' energy: -61.649 flat angles C4'-P-C4' energy: -51.638 flat angles P-C4'-P energy: -40.795 tors. eta vs tors. theta energy: -36.927 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: 471 Temperature: 1.250000 Total energy: -468.431337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.431337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.431337 (E_RNA) where: Base-Base interactions energy: -254.931 where: short stacking energy: -125.088 Base-Backbone interact. energy: -2.526 local terms energy: -210.974441 where: bonds (distance) C4'-P energy: -48.947 bonds (distance) P-C4' energy: -54.820 flat angles C4'-P-C4' energy: -59.858 flat angles P-C4'-P energy: -31.557 tors. eta vs tors. theta energy: -15.792 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: 2 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -316.510073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.510073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.510073 (E_RNA) where: Base-Base interactions energy: -143.455 where: short stacking energy: -95.923 Base-Backbone interact. energy: 4.784 local terms energy: -177.839554 where: bonds (distance) C4'-P energy: -43.170 bonds (distance) P-C4' energy: -51.002 flat angles C4'-P-C4' energy: -41.807 flat angles P-C4'-P energy: -34.685 tors. eta vs tors. theta energy: -7.175 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: 10, replica: 7 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -258.635437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.635437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.635437 (E_RNA) where: Base-Base interactions energy: -96.048 where: short stacking energy: -95.458 Base-Backbone interact. energy: -1.389 local terms energy: -161.198100 where: bonds (distance) C4'-P energy: -45.217 bonds (distance) P-C4' energy: -45.137 flat angles C4'-P-C4' energy: -43.938 flat angles P-C4'-P energy: -27.625 tors. eta vs tors. theta energy: 0.719 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: 1, replica: 1 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -1033.014171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.014171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.014171 (E_RNA) where: Base-Base interactions energy: -706.456 where: short stacking energy: -296.844 Base-Backbone interact. energy: -1.380 local terms energy: -325.178387 where: bonds (distance) C4'-P energy: -59.324 bonds (distance) P-C4' energy: -58.818 flat angles C4'-P-C4' energy: -70.902 flat angles P-C4'-P energy: -51.396 tors. eta vs tors. theta energy: -84.739 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: 2, replica: 9 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -989.925723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.925723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.925723 (E_RNA) where: Base-Base interactions energy: -675.743 where: short stacking energy: -268.185 Base-Backbone interact. energy: 0.974 local terms energy: -315.157198 where: bonds (distance) C4'-P energy: -60.729 bonds (distance) P-C4' energy: -62.937 flat angles C4'-P-C4' energy: -70.537 flat angles P-C4'-P energy: -48.789 tors. eta vs tors. theta energy: -72.166 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: 3, replica: 6 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -934.859490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.859490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.859490 (E_RNA) where: Base-Base interactions energy: -623.234 where: short stacking energy: -281.723 Base-Backbone interact. energy: -1.164 local terms energy: -310.461739 where: bonds (distance) C4'-P energy: -66.813 bonds (distance) P-C4' energy: -53.003 flat angles C4'-P-C4' energy: -66.518 flat angles P-C4'-P energy: -38.200 tors. eta vs tors. theta energy: -85.928 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: 4, replica: 4 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -815.923887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.923887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.923887 (E_RNA) where: Base-Base interactions energy: -508.244 where: short stacking energy: -233.706 Base-Backbone interact. energy: -1.339 local terms energy: -306.341125 where: bonds (distance) C4'-P energy: -64.055 bonds (distance) P-C4' energy: -62.398 flat angles C4'-P-C4' energy: -63.432 flat angles P-C4'-P energy: -46.253 tors. eta vs tors. theta energy: -70.202 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: 5, replica: 3 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -863.280162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.280162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.280162 (E_RNA) where: Base-Base interactions energy: -568.970 where: short stacking energy: -265.259 Base-Backbone interact. energy: -0.388 local terms energy: -293.922143 where: bonds (distance) C4'-P energy: -54.451 bonds (distance) P-C4' energy: -61.331 flat angles C4'-P-C4' energy: -61.050 flat angles P-C4'-P energy: -47.907 tors. eta vs tors. theta energy: -69.183 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: 6, replica: 8 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -793.424654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.424654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.424654 (E_RNA) where: Base-Base interactions energy: -527.430 where: short stacking energy: -229.192 Base-Backbone interact. energy: -1.141 local terms energy: -264.853726 where: bonds (distance) C4'-P energy: -50.559 bonds (distance) P-C4' energy: -57.360 flat angles C4'-P-C4' energy: -59.990 flat angles P-C4'-P energy: -41.631 tors. eta vs tors. theta energy: -55.313 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: 5 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -651.281313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.281313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.281313 (E_RNA) where: Base-Base interactions energy: -406.081 where: short stacking energy: -180.859 Base-Backbone interact. energy: -0.279 local terms energy: -244.921762 where: bonds (distance) C4'-P energy: -55.878 bonds (distance) P-C4' energy: -59.823 flat angles C4'-P-C4' energy: -54.399 flat angles P-C4'-P energy: -40.293 tors. eta vs tors. theta energy: -34.529 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: 8, replica: 10 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -515.373551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.373551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.373551 (E_RNA) where: Base-Base interactions energy: -281.682 where: short stacking energy: -157.032 Base-Backbone interact. energy: -0.859 local terms energy: -232.832941 where: bonds (distance) C4'-P energy: -44.897 bonds (distance) P-C4' energy: -51.482 flat angles C4'-P-C4' energy: -65.618 flat angles P-C4'-P energy: -34.085 tors. eta vs tors. theta energy: -36.751 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: 2 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -319.283870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.283870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.283870 (E_RNA) where: Base-Base interactions energy: -147.531 where: short stacking energy: -105.075 Base-Backbone interact. energy: 3.484 local terms energy: -175.236996 where: bonds (distance) C4'-P energy: -39.001 bonds (distance) P-C4' energy: -54.887 flat angles C4'-P-C4' energy: -45.142 flat angles P-C4'-P energy: -27.414 tors. eta vs tors. theta energy: -8.792 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: 10, replica: 7 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -248.011848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.011848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.011848 (E_RNA) where: Base-Base interactions energy: -90.027 where: short stacking energy: -77.259 Base-Backbone interact. energy: -0.576 local terms energy: -157.409302 where: bonds (distance) C4'-P energy: -48.331 bonds (distance) P-C4' energy: -59.571 flat angles C4'-P-C4' energy: -41.568 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: 9.267 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: 1 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -1049.677187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.677187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.677187 (E_RNA) where: Base-Base interactions energy: -726.410 where: short stacking energy: -315.239 Base-Backbone interact. energy: -0.334 local terms energy: -322.933573 where: bonds (distance) C4'-P energy: -57.448 bonds (distance) P-C4' energy: -69.357 flat angles C4'-P-C4' energy: -66.653 flat angles P-C4'-P energy: -42.995 tors. eta vs tors. theta energy: -86.480 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: 9 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -988.336315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.336315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.336315 (E_RNA) where: Base-Base interactions energy: -689.892 where: short stacking energy: -293.344 Base-Backbone interact. energy: -2.572 local terms energy: -295.872652 where: bonds (distance) C4'-P energy: -56.755 bonds (distance) P-C4' energy: -63.112 flat angles C4'-P-C4' energy: -65.089 flat angles P-C4'-P energy: -38.490 tors. eta vs tors. theta energy: -72.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -941.270475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.270475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.270475 (E_RNA) where: Base-Base interactions energy: -624.738 where: short stacking energy: -278.733 Base-Backbone interact. energy: 1.622 local terms energy: -318.154141 where: bonds (distance) C4'-P energy: -65.689 bonds (distance) P-C4' energy: -57.384 flat angles C4'-P-C4' energy: -60.604 flat angles P-C4'-P energy: -44.226 tors. eta vs tors. theta energy: -90.252 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: 4 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -800.729670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.729670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.729670 (E_RNA) where: Base-Base interactions energy: -512.425 where: short stacking energy: -248.093 Base-Backbone interact. energy: -2.202 local terms energy: -286.102795 where: bonds (distance) C4'-P energy: -55.744 bonds (distance) P-C4' energy: -67.747 flat angles C4'-P-C4' energy: -62.806 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -73.917 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: 5, replica: 3 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -832.763277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.763277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.763277 (E_RNA) where: Base-Base interactions energy: -536.776 where: short stacking energy: -240.058 Base-Backbone interact. energy: -0.120 local terms energy: -295.866747 where: bonds (distance) C4'-P energy: -53.901 bonds (distance) P-C4' energy: -59.801 flat angles C4'-P-C4' energy: -62.779 flat angles P-C4'-P energy: -46.693 tors. eta vs tors. theta energy: -72.692 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: 473 Temperature: 1.150000 Total energy: -790.639167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.639167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.639167 (E_RNA) where: Base-Base interactions energy: -524.897 where: short stacking energy: -210.330 Base-Backbone interact. energy: -1.353 local terms energy: -264.389061 where: bonds (distance) C4'-P energy: -58.610 bonds (distance) P-C4' energy: -48.699 flat angles C4'-P-C4' energy: -60.651 flat angles P-C4'-P energy: -37.241 tors. eta vs tors. theta energy: -59.188 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: 7, replica: 5 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -641.915520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.915520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.915520 (E_RNA) where: Base-Base interactions energy: -427.460 where: short stacking energy: -191.334 Base-Backbone interact. energy: 0.347 local terms energy: -214.802797 where: bonds (distance) C4'-P energy: -32.776 bonds (distance) P-C4' energy: -54.616 flat angles C4'-P-C4' energy: -54.129 flat angles P-C4'-P energy: -33.932 tors. eta vs tors. theta energy: -39.350 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: 8, replica: 10 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -477.488684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.488684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.488684 (E_RNA) where: Base-Base interactions energy: -251.883 where: short stacking energy: -154.727 Base-Backbone interact. energy: -0.290 local terms energy: -225.315210 where: bonds (distance) C4'-P energy: -49.264 bonds (distance) P-C4' energy: -62.135 flat angles C4'-P-C4' energy: -56.957 flat angles P-C4'-P energy: -29.703 tors. eta vs tors. theta energy: -27.257 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: 9, replica: 2 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -276.663395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.663395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.663395 (E_RNA) where: Base-Base interactions energy: -103.618 where: short stacking energy: -93.331 Base-Backbone interact. energy: 2.195 local terms energy: -175.239908 where: bonds (distance) C4'-P energy: -57.091 bonds (distance) P-C4' energy: -52.048 flat angles C4'-P-C4' energy: -37.428 flat angles P-C4'-P energy: -30.450 tors. eta vs tors. theta energy: 1.778 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: 10, replica: 7 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -264.557178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.557178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.557178 (E_RNA) where: Base-Base interactions energy: -81.776 where: short stacking energy: -77.115 Base-Backbone interact. energy: 0.159 local terms energy: -182.940765 where: bonds (distance) C4'-P energy: -44.350 bonds (distance) P-C4' energy: -48.183 flat angles C4'-P-C4' energy: -56.621 flat angles P-C4'-P energy: -35.756 tors. eta vs tors. theta energy: 1.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -1013.721774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.721774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.721774 (E_RNA) where: Base-Base interactions energy: -687.278 where: short stacking energy: -294.768 Base-Backbone interact. energy: -0.376 local terms energy: -326.067554 where: bonds (distance) C4'-P energy: -65.790 bonds (distance) P-C4' energy: -60.610 flat angles C4'-P-C4' energy: -70.606 flat angles P-C4'-P energy: -45.337 tors. eta vs tors. theta energy: -83.725 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: 2, replica: 9 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -993.153005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.153005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.153005 (E_RNA) where: Base-Base interactions energy: -698.734 where: short stacking energy: -265.621 Base-Backbone interact. energy: -0.178 local terms energy: -294.240770 where: bonds (distance) C4'-P energy: -54.710 bonds (distance) P-C4' energy: -57.279 flat angles C4'-P-C4' energy: -70.575 flat angles P-C4'-P energy: -40.493 tors. eta vs tors. theta energy: -71.184 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: 3, replica: 6 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -978.838946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.838946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.838946 (E_RNA) where: Base-Base interactions energy: -666.721 where: short stacking energy: -309.541 Base-Backbone interact. energy: -0.511 local terms energy: -311.607519 where: bonds (distance) C4'-P energy: -59.739 bonds (distance) P-C4' energy: -60.294 flat angles C4'-P-C4' energy: -65.841 flat angles P-C4'-P energy: -27.651 tors. eta vs tors. theta energy: -98.082 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: 4, replica: 4 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -787.008705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.008705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.008705 (E_RNA) where: Base-Base interactions energy: -509.122 where: short stacking energy: -242.670 Base-Backbone interact. energy: -0.991 local terms energy: -276.895332 where: bonds (distance) C4'-P energy: -58.789 bonds (distance) P-C4' energy: -50.414 flat angles C4'-P-C4' energy: -55.496 flat angles P-C4'-P energy: -46.666 tors. eta vs tors. theta energy: -65.530 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: 5, replica: 8 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -800.609986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.609986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.609986 (E_RNA) where: Base-Base interactions energy: -539.224 where: short stacking energy: -222.892 Base-Backbone interact. energy: -0.911 local terms energy: -260.474940 where: bonds (distance) C4'-P energy: -42.046 bonds (distance) P-C4' energy: -61.079 flat angles C4'-P-C4' energy: -55.803 flat angles P-C4'-P energy: -39.934 tors. eta vs tors. theta energy: -61.614 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: 6, replica: 3 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -791.901533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.901533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.901533 (E_RNA) where: Base-Base interactions energy: -522.375 where: short stacking energy: -220.771 Base-Backbone interact. energy: -2.644 local terms energy: -266.882161 where: bonds (distance) C4'-P energy: -53.473 bonds (distance) P-C4' energy: -58.741 flat angles C4'-P-C4' energy: -56.768 flat angles P-C4'-P energy: -41.599 tors. eta vs tors. theta energy: -56.302 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: 7, replica: 5 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -623.982529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.982529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.982529 (E_RNA) where: Base-Base interactions energy: -418.071 where: short stacking energy: -188.717 Base-Backbone interact. energy: -1.502 local terms energy: -204.409431 where: bonds (distance) C4'-P energy: -42.505 bonds (distance) P-C4' energy: -50.141 flat angles C4'-P-C4' energy: -48.961 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -36.392 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: 8, replica: 10 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -488.681809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.681809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.681809 (E_RNA) where: Base-Base interactions energy: -265.371 where: short stacking energy: -144.272 Base-Backbone interact. energy: -1.738 local terms energy: -221.573122 where: bonds (distance) C4'-P energy: -47.647 bonds (distance) P-C4' energy: -58.021 flat angles C4'-P-C4' energy: -58.030 flat angles P-C4'-P energy: -32.535 tors. eta vs tors. theta energy: -25.340 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: 7 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -270.798788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.798788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.798788 (E_RNA) where: Base-Base interactions energy: -99.184 where: short stacking energy: -87.357 Base-Backbone interact. energy: -0.134 local terms energy: -171.481201 where: bonds (distance) C4'-P energy: -45.453 bonds (distance) P-C4' energy: -55.977 flat angles C4'-P-C4' energy: -37.834 flat angles P-C4'-P energy: -37.596 tors. eta vs tors. theta energy: 5.380 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: 10, replica: 2 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -259.066937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.066937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.066937 (E_RNA) where: Base-Base interactions energy: -90.955 where: short stacking energy: -79.380 Base-Backbone interact. energy: -2.290 local terms energy: -165.821833 where: bonds (distance) C4'-P energy: -44.628 bonds (distance) P-C4' energy: -54.142 flat angles C4'-P-C4' energy: -42.879 flat angles P-C4'-P energy: -28.877 tors. eta vs tors. theta energy: 4.704 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: 1, replica: 1 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -1033.539395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.539395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.539395 (E_RNA) where: Base-Base interactions energy: -716.856 where: short stacking energy: -305.653 Base-Backbone interact. energy: 0.943 local terms energy: -317.626625 where: bonds (distance) C4'-P energy: -54.888 bonds (distance) P-C4' energy: -60.359 flat angles C4'-P-C4' energy: -71.805 flat angles P-C4'-P energy: -48.534 tors. eta vs tors. theta energy: -82.040 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: 2, replica: 6 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -995.521561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.521561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.521561 (E_RNA) where: Base-Base interactions energy: -673.343 where: short stacking energy: -299.303 Base-Backbone interact. energy: 0.408 local terms energy: -322.586597 where: bonds (distance) C4'-P energy: -62.720 bonds (distance) P-C4' energy: -59.600 flat angles C4'-P-C4' energy: -60.097 flat angles P-C4'-P energy: -48.172 tors. eta vs tors. theta energy: -91.998 Dist. restrs. and SS energy: 0.000 (S_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: 475 Temperature: 1.000000 Total energy: -955.464374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.464374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.464374 (E_RNA) where: Base-Base interactions energy: -654.042 where: short stacking energy: -292.055 Base-Backbone interact. energy: -0.627 local terms energy: -300.795100 where: bonds (distance) C4'-P energy: -49.455 bonds (distance) P-C4' energy: -56.011 flat angles C4'-P-C4' energy: -72.108 flat angles P-C4'-P energy: -43.872 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: 4, replica: 8 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -843.768179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.768179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.768179 (E_RNA) where: Base-Base interactions energy: -581.674 where: short stacking energy: -232.030 Base-Backbone interact. energy: -0.700 local terms energy: -261.394132 where: bonds (distance) C4'-P energy: -47.381 bonds (distance) P-C4' energy: -53.689 flat angles C4'-P-C4' energy: -66.929 flat angles P-C4'-P energy: -34.421 tors. eta vs tors. theta energy: -58.974 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: 4 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -799.668416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.668416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.668416 (E_RNA) where: Base-Base interactions energy: -530.878 where: short stacking energy: -251.445 Base-Backbone interact. energy: 0.207 local terms energy: -268.997687 where: bonds (distance) C4'-P energy: -45.734 bonds (distance) P-C4' energy: -68.000 flat angles C4'-P-C4' energy: -50.027 flat angles P-C4'-P energy: -32.502 tors. eta vs tors. theta energy: -72.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -807.505183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.505183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.505183 (E_RNA) where: Base-Base interactions energy: -549.672 where: short stacking energy: -247.477 Base-Backbone interact. energy: -1.298 local terms energy: -256.535943 where: bonds (distance) C4'-P energy: -55.977 bonds (distance) P-C4' energy: -41.663 flat angles C4'-P-C4' energy: -61.184 flat angles P-C4'-P energy: -37.930 tors. eta vs tors. theta energy: -59.783 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: 7, replica: 5 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -639.628091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.628091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.628091 (E_RNA) where: Base-Base interactions energy: -434.133 where: short stacking energy: -169.736 Base-Backbone interact. energy: 5.475 local terms energy: -210.970273 where: bonds (distance) C4'-P energy: -52.700 bonds (distance) P-C4' energy: -55.008 flat angles C4'-P-C4' energy: -47.505 flat angles P-C4'-P energy: -32.696 tors. eta vs tors. theta energy: -23.062 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: 10 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -464.459266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.459266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.459266 (E_RNA) where: Base-Base interactions energy: -251.705 where: short stacking energy: -123.261 Base-Backbone interact. energy: -2.004 local terms energy: -210.750031 where: bonds (distance) C4'-P energy: -50.628 bonds (distance) P-C4' energy: -52.215 flat angles C4'-P-C4' energy: -63.501 flat angles P-C4'-P energy: -38.941 tors. eta vs tors. theta energy: -5.465 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: 9, replica: 7 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -297.864360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.864360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.864360 (E_RNA) where: Base-Base interactions energy: -111.184 where: short stacking energy: -106.430 Base-Backbone interact. energy: -3.931 local terms energy: -182.749196 where: bonds (distance) C4'-P energy: -51.312 bonds (distance) P-C4' energy: -58.123 flat angles C4'-P-C4' energy: -44.019 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -5.340 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: 10, replica: 2 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -252.114098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.114098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.114098 (E_RNA) where: Base-Base interactions energy: -118.854 where: short stacking energy: -82.822 Base-Backbone interact. energy: 0.453 local terms energy: -133.713044 where: bonds (distance) C4'-P energy: -38.976 bonds (distance) P-C4' energy: -46.812 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -29.550 tors. eta vs tors. theta energy: 15.810 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: 1 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -1033.347910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.347910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.347910 (E_RNA) where: Base-Base interactions energy: -722.891 where: short stacking energy: -296.008 Base-Backbone interact. energy: 2.183 local terms energy: -312.639998 where: bonds (distance) C4'-P energy: -57.085 bonds (distance) P-C4' energy: -59.831 flat angles C4'-P-C4' energy: -63.195 flat angles P-C4'-P energy: -48.593 tors. eta vs tors. theta energy: -83.936 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: 2, replica: 6 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -973.285000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.285000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.285000 (E_RNA) where: Base-Base interactions energy: -656.761 where: short stacking energy: -287.754 Base-Backbone interact. energy: -3.749 local terms energy: -312.774942 where: bonds (distance) C4'-P energy: -54.441 bonds (distance) P-C4' energy: -68.451 flat angles C4'-P-C4' energy: -57.968 flat angles P-C4'-P energy: -42.594 tors. eta vs tors. theta energy: -89.320 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: 3, replica: 9 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -963.851056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.851056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.851056 (E_RNA) where: Base-Base interactions energy: -661.700 where: short stacking energy: -270.920 Base-Backbone interact. energy: -1.876 local terms energy: -300.275165 where: bonds (distance) C4'-P energy: -54.402 bonds (distance) P-C4' energy: -60.003 flat angles C4'-P-C4' energy: -65.438 flat angles P-C4'-P energy: -43.325 tors. eta vs tors. theta energy: -77.106 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: 8 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -835.353648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.353648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.353648 (E_RNA) where: Base-Base interactions energy: -552.420 where: short stacking energy: -221.216 Base-Backbone interact. energy: -1.287 local terms energy: -281.646285 where: bonds (distance) C4'-P energy: -61.512 bonds (distance) P-C4' energy: -54.261 flat angles C4'-P-C4' energy: -63.228 flat angles P-C4'-P energy: -42.939 tors. eta vs tors. theta energy: -59.706 Dist. restrs. and SS energy: 0.000 (S_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: 476 Temperature: 1.100000 Total energy: -790.503264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.503264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.503264 (E_RNA) where: Base-Base interactions energy: -512.691 where: short stacking energy: -241.093 Base-Backbone interact. energy: -0.399 local terms energy: -277.413796 where: bonds (distance) C4'-P energy: -62.473 bonds (distance) P-C4' energy: -38.950 flat angles C4'-P-C4' energy: -65.085 flat angles P-C4'-P energy: -40.104 tors. eta vs tors. theta energy: -70.801 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: 6, replica: 3 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -772.142184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.142184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.142184 (E_RNA) where: Base-Base interactions energy: -529.154 where: short stacking energy: -218.935 Base-Backbone interact. energy: -1.137 local terms energy: -241.851019 where: bonds (distance) C4'-P energy: -53.444 bonds (distance) P-C4' energy: -47.691 flat angles C4'-P-C4' energy: -59.854 flat angles P-C4'-P energy: -30.446 tors. eta vs tors. theta energy: -50.417 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: 7, replica: 5 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -659.990260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.990260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.990260 (E_RNA) where: Base-Base interactions energy: -419.282 where: short stacking energy: -182.719 Base-Backbone interact. energy: 4.151 local terms energy: -244.859351 where: bonds (distance) C4'-P energy: -59.403 bonds (distance) P-C4' energy: -53.567 flat angles C4'-P-C4' energy: -52.962 flat angles P-C4'-P energy: -32.750 tors. eta vs tors. theta energy: -46.177 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: 8, replica: 10 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -461.116472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.116472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.116472 (E_RNA) where: Base-Base interactions energy: -250.981 where: short stacking energy: -133.054 Base-Backbone interact. energy: 2.719 local terms energy: -212.854470 where: bonds (distance) C4'-P energy: -58.129 bonds (distance) P-C4' energy: -60.692 flat angles C4'-P-C4' energy: -52.543 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -14.623 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: 9, replica: 7 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -271.439103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.439103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.439103 (E_RNA) where: Base-Base interactions energy: -104.931 where: short stacking energy: -72.186 Base-Backbone interact. energy: 1.325 local terms energy: -167.833101 where: bonds (distance) C4'-P energy: -59.010 bonds (distance) P-C4' energy: -56.256 flat angles C4'-P-C4' energy: -48.977 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: 17.419 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: 10, replica: 2 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -296.010315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.010315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.010315 (E_RNA) where: Base-Base interactions energy: -103.530 where: short stacking energy: -98.333 Base-Backbone interact. energy: 0.085 local terms energy: -192.565900 where: bonds (distance) C4'-P energy: -52.092 bonds (distance) P-C4' energy: -50.750 flat angles C4'-P-C4' energy: -55.752 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -7.489 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: 1, replica: 1 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -1039.135853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.135853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.135853 (E_RNA) where: Base-Base interactions energy: -731.664 where: short stacking energy: -315.491 Base-Backbone interact. energy: 5.400 local terms energy: -312.872578 where: bonds (distance) C4'-P energy: -63.088 bonds (distance) P-C4' energy: -58.735 flat angles C4'-P-C4' energy: -67.056 flat angles P-C4'-P energy: -39.525 tors. eta vs tors. theta energy: -84.468 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: 2, replica: 9 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -985.010819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.010819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.010819 (E_RNA) where: Base-Base interactions energy: -668.041 where: short stacking energy: -275.926 Base-Backbone interact. energy: -3.899 local terms energy: -313.070102 where: bonds (distance) C4'-P energy: -60.312 bonds (distance) P-C4' energy: -69.300 flat angles C4'-P-C4' energy: -67.873 flat angles P-C4'-P energy: -40.410 tors. eta vs tors. theta energy: -75.175 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: 3, replica: 6 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -965.194538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.194538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.194538 (E_RNA) where: Base-Base interactions energy: -646.735 where: short stacking energy: -307.710 Base-Backbone interact. energy: -0.896 local terms energy: -317.563457 where: bonds (distance) C4'-P energy: -56.535 bonds (distance) P-C4' energy: -52.457 flat angles C4'-P-C4' energy: -72.288 flat angles P-C4'-P energy: -41.648 tors. eta vs tors. theta energy: -94.635 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: 8 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -803.128392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.128392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.128392 (E_RNA) where: Base-Base interactions energy: -531.799 where: short stacking energy: -211.754 Base-Backbone interact. energy: 0.834 local terms energy: -272.163423 where: bonds (distance) C4'-P energy: -60.757 bonds (distance) P-C4' energy: -61.054 flat angles C4'-P-C4' energy: -56.885 flat angles P-C4'-P energy: -46.101 tors. eta vs tors. theta energy: -47.366 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: 5, replica: 4 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -792.395997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.395997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.395997 (E_RNA) where: Base-Base interactions energy: -530.667 where: short stacking energy: -246.651 Base-Backbone interact. energy: -0.778 local terms energy: -260.950956 where: bonds (distance) C4'-P energy: -51.188 bonds (distance) P-C4' energy: -39.652 flat angles C4'-P-C4' energy: -64.935 flat angles P-C4'-P energy: -38.029 tors. eta vs tors. theta energy: -67.147 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: 6, replica: 3 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -796.992962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.992962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.992962 (E_RNA) where: Base-Base interactions energy: -529.528 where: short stacking energy: -235.188 Base-Backbone interact. energy: -1.767 local terms energy: -265.698518 where: bonds (distance) C4'-P energy: -50.270 bonds (distance) P-C4' energy: -58.790 flat angles C4'-P-C4' energy: -55.142 flat angles P-C4'-P energy: -37.147 tors. eta vs tors. theta energy: -64.349 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: 7, replica: 5 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -639.305894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.305894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.305894 (E_RNA) where: Base-Base interactions energy: -394.510 where: short stacking energy: -168.888 Base-Backbone interact. energy: -1.475 local terms energy: -243.321079 where: bonds (distance) C4'-P energy: -53.936 bonds (distance) P-C4' energy: -50.242 flat angles C4'-P-C4' energy: -51.766 flat angles P-C4'-P energy: -39.981 tors. eta vs tors. theta energy: -47.396 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: 8, replica: 10 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -445.126355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.126355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.126355 (E_RNA) where: Base-Base interactions energy: -257.681 where: short stacking energy: -127.851 Base-Backbone interact. energy: -1.256 local terms energy: -186.189620 where: bonds (distance) C4'-P energy: -50.670 bonds (distance) P-C4' energy: -52.072 flat angles C4'-P-C4' energy: -48.881 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -15.055 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: 7 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -289.055300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.055300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.055300 (E_RNA) where: Base-Base interactions energy: -101.963 where: short stacking energy: -101.645 Base-Backbone interact. energy: 1.642 local terms energy: -188.734352 where: bonds (distance) C4'-P energy: -45.296 bonds (distance) P-C4' energy: -58.732 flat angles C4'-P-C4' energy: -57.684 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -1.285 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: 2 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -250.666076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.666076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.666076 (E_RNA) where: Base-Base interactions energy: -84.101 where: short stacking energy: -77.671 Base-Backbone interact. energy: -0.075 local terms energy: -166.490880 where: bonds (distance) C4'-P energy: -34.037 bonds (distance) P-C4' energy: -47.056 flat angles C4'-P-C4' energy: -53.833 flat angles P-C4'-P energy: -35.345 tors. eta vs tors. theta energy: 3.781 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: 1, replica: 1 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -1030.216462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.216462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.216462 (E_RNA) where: Base-Base interactions energy: -710.914 where: short stacking energy: -303.838 Base-Backbone interact. energy: 0.659 local terms energy: -319.961640 where: bonds (distance) C4'-P energy: -61.544 bonds (distance) P-C4' energy: -67.273 flat angles C4'-P-C4' energy: -62.832 flat angles P-C4'-P energy: -45.022 tors. eta vs tors. theta energy: -83.291 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: 9 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -992.538168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.538168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.538168 (E_RNA) where: Base-Base interactions energy: -668.174 where: short stacking energy: -280.594 Base-Backbone interact. energy: -0.550 local terms energy: -323.813949 where: bonds (distance) C4'-P energy: -66.586 bonds (distance) P-C4' energy: -59.248 flat angles C4'-P-C4' energy: -69.813 flat angles P-C4'-P energy: -46.914 tors. eta vs tors. theta energy: -81.253 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: 3, replica: 6 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -954.552786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.552786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.552786 (E_RNA) where: Base-Base interactions energy: -634.669 where: short stacking energy: -275.509 Base-Backbone interact. energy: -0.809 local terms energy: -319.075174 where: bonds (distance) C4'-P energy: -59.283 bonds (distance) P-C4' energy: -57.990 flat angles C4'-P-C4' energy: -74.062 flat angles P-C4'-P energy: -46.198 tors. eta vs tors. theta energy: -81.543 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: 4, replica: 8 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -831.881714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.881714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.881714 (E_RNA) where: Base-Base interactions energy: -569.912 where: short stacking energy: -233.106 Base-Backbone interact. energy: 2.215 local terms energy: -264.185183 where: bonds (distance) C4'-P energy: -50.466 bonds (distance) P-C4' energy: -62.683 flat angles C4'-P-C4' energy: -62.659 flat angles P-C4'-P energy: -32.600 tors. eta vs tors. theta energy: -55.777 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: 5, replica: 3 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -826.663995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.663995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.663995 (E_RNA) where: Base-Base interactions energy: -550.075 where: short stacking energy: -243.087 Base-Backbone interact. energy: -0.717 local terms energy: -275.872451 where: bonds (distance) C4'-P energy: -57.524 bonds (distance) P-C4' energy: -55.839 flat angles C4'-P-C4' energy: -64.403 flat angles P-C4'-P energy: -30.752 tors. eta vs tors. theta energy: -67.354 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: 6, replica: 4 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -776.302553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.302553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.302553 (E_RNA) where: Base-Base interactions energy: -510.589 where: short stacking energy: -238.606 Base-Backbone interact. energy: -0.640 local terms energy: -265.073735 where: bonds (distance) C4'-P energy: -52.728 bonds (distance) P-C4' energy: -57.826 flat angles C4'-P-C4' energy: -49.871 flat angles P-C4'-P energy: -42.589 tors. eta vs tors. theta energy: -62.060 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: 5 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -724.404426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.404426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.404426 (E_RNA) where: Base-Base interactions energy: -487.992 where: short stacking energy: -209.578 Base-Backbone interact. energy: -1.299 local terms energy: -235.113198 where: bonds (distance) C4'-P energy: -47.727 bonds (distance) P-C4' energy: -57.553 flat angles C4'-P-C4' energy: -36.539 flat angles P-C4'-P energy: -42.044 tors. eta vs tors. theta energy: -51.250 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: 8, replica: 10 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -464.029407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.029407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.029407 (E_RNA) where: Base-Base interactions energy: -254.662 where: short stacking energy: -143.233 Base-Backbone interact. energy: 0.252 local terms energy: -209.619394 where: bonds (distance) C4'-P energy: -52.935 bonds (distance) P-C4' energy: -63.042 flat angles C4'-P-C4' energy: -49.613 flat angles P-C4'-P energy: -30.240 tors. eta vs tors. theta energy: -13.788 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: 9, replica: 7 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -264.996692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.996692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.996692 (E_RNA) where: Base-Base interactions energy: -87.175 where: short stacking energy: -80.993 Base-Backbone interact. energy: 0.367 local terms energy: -178.188958 where: bonds (distance) C4'-P energy: -42.510 bonds (distance) P-C4' energy: -62.225 flat angles C4'-P-C4' energy: -42.810 flat angles P-C4'-P energy: -39.198 tors. eta vs tors. theta energy: 8.552 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: 10, replica: 2 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -267.601590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.601590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.601590 (E_RNA) where: Base-Base interactions energy: -106.993 where: short stacking energy: -85.169 Base-Backbone interact. energy: -0.868 local terms energy: -159.740482 where: bonds (distance) C4'-P energy: -42.434 bonds (distance) P-C4' energy: -52.479 flat angles C4'-P-C4' energy: -39.073 flat angles P-C4'-P energy: -31.962 tors. eta vs tors. theta energy: 6.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -1035.277000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.277000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.277000 (E_RNA) where: Base-Base interactions energy: -708.704 where: short stacking energy: -301.346 Base-Backbone interact. energy: -0.669 local terms energy: -325.904075 where: bonds (distance) C4'-P energy: -57.532 bonds (distance) P-C4' energy: -66.998 flat angles C4'-P-C4' energy: -69.667 flat angles P-C4'-P energy: -46.174 tors. eta vs tors. theta energy: -85.533 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: 2, replica: 9 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -985.376674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.376674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.376674 (E_RNA) where: Base-Base interactions energy: -680.495 where: short stacking energy: -292.779 Base-Backbone interact. energy: -1.970 local terms energy: -302.912416 where: bonds (distance) C4'-P energy: -58.109 bonds (distance) P-C4' energy: -56.356 flat angles C4'-P-C4' energy: -68.021 flat angles P-C4'-P energy: -46.635 tors. eta vs tors. theta energy: -73.791 Dist. restrs. and SS energy: 0.000 (S_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: 479 Temperature: 1.000000 Total energy: -948.424989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.424989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.424989 (E_RNA) where: Base-Base interactions energy: -637.993 where: short stacking energy: -295.763 Base-Backbone interact. energy: -1.092 local terms energy: -309.339811 where: bonds (distance) C4'-P energy: -50.853 bonds (distance) P-C4' energy: -58.142 flat angles C4'-P-C4' energy: -64.251 flat angles P-C4'-P energy: -44.446 tors. eta vs tors. theta energy: -91.648 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: 4, replica: 3 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -839.985478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.985478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.985478 (E_RNA) where: Base-Base interactions energy: -546.200 where: short stacking energy: -247.780 Base-Backbone interact. energy: 2.114 local terms energy: -295.900072 where: bonds (distance) C4'-P energy: -57.102 bonds (distance) P-C4' energy: -62.274 flat angles C4'-P-C4' energy: -62.733 flat angles P-C4'-P energy: -48.085 tors. eta vs tors. theta energy: -65.706 Dist. restrs. and SS energy: 0.000 (S_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: 479 Temperature: 1.100000 Total energy: -838.082965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.082965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.082965 (E_RNA) where: Base-Base interactions energy: -571.075 where: short stacking energy: -234.405 Base-Backbone interact. energy: -0.287 local terms energy: -266.720912 where: bonds (distance) C4'-P energy: -50.853 bonds (distance) P-C4' energy: -57.278 flat angles C4'-P-C4' energy: -67.725 flat angles P-C4'-P energy: -39.587 tors. eta vs tors. theta energy: -51.279 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: 6, replica: 5 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -758.910361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.910361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.910361 (E_RNA) where: Base-Base interactions energy: -501.531 where: short stacking energy: -210.764 Base-Backbone interact. energy: 0.632 local terms energy: -258.011433 where: bonds (distance) C4'-P energy: -54.479 bonds (distance) P-C4' energy: -53.086 flat angles C4'-P-C4' energy: -53.964 flat angles P-C4'-P energy: -46.325 tors. eta vs tors. theta energy: -50.156 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: 7, replica: 4 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -757.353551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.353551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.353551 (E_RNA) where: Base-Base interactions energy: -498.926 where: short stacking energy: -208.056 Base-Backbone interact. energy: -0.672 local terms energy: -257.756071 where: bonds (distance) C4'-P energy: -45.535 bonds (distance) P-C4' energy: -57.192 flat angles C4'-P-C4' energy: -59.019 flat angles P-C4'-P energy: -36.675 tors. eta vs tors. theta energy: -59.336 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: 8, replica: 10 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -488.311780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.311780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.311780 (E_RNA) where: Base-Base interactions energy: -289.003 where: short stacking energy: -152.405 Base-Backbone interact. energy: -2.086 local terms energy: -197.222160 where: bonds (distance) C4'-P energy: -52.499 bonds (distance) P-C4' energy: -54.117 flat angles C4'-P-C4' energy: -51.723 flat angles P-C4'-P energy: -19.081 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: 7 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -283.628616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.628616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.628616 (E_RNA) where: Base-Base interactions energy: -124.850 where: short stacking energy: -101.904 Base-Backbone interact. energy: 6.106 local terms energy: -164.885043 where: bonds (distance) C4'-P energy: -46.670 bonds (distance) P-C4' energy: -54.274 flat angles C4'-P-C4' energy: -54.667 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: 11.454 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: 10, replica: 2 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -255.881595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.881595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.881595 (E_RNA) where: Base-Base interactions energy: -114.931 where: short stacking energy: -75.168 Base-Backbone interact. energy: 0.085 local terms energy: -141.035402 where: bonds (distance) C4'-P energy: -55.782 bonds (distance) P-C4' energy: -47.568 flat angles C4'-P-C4' energy: -41.683 flat angles P-C4'-P energy: -2.464 tors. eta vs tors. theta energy: 6.462 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: 1 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -1038.438101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.438101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.438101 (E_RNA) where: Base-Base interactions energy: -693.333 where: short stacking energy: -300.059 Base-Backbone interact. energy: -1.046 local terms energy: -344.059277 where: bonds (distance) C4'-P energy: -66.859 bonds (distance) P-C4' energy: -67.250 flat angles C4'-P-C4' energy: -78.636 flat angles P-C4'-P energy: -54.407 tors. eta vs tors. theta energy: -76.906 Dist. restrs. and SS energy: 0.000 (S_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: 480 Temperature: 0.950000 Total energy: -1003.668759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.668759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.668759 (E_RNA) where: Base-Base interactions energy: -687.045 where: short stacking energy: -283.023 Base-Backbone interact. energy: 0.872 local terms energy: -317.495375 where: bonds (distance) C4'-P energy: -56.279 bonds (distance) P-C4' energy: -65.725 flat angles C4'-P-C4' energy: -69.383 flat angles P-C4'-P energy: -48.535 tors. eta vs tors. theta energy: -77.573 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: 3, replica: 6 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -958.409053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.409053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.409053 (E_RNA) where: Base-Base interactions energy: -654.936 where: short stacking energy: -300.463 Base-Backbone interact. energy: 1.451 local terms energy: -304.924021 where: bonds (distance) C4'-P energy: -53.678 bonds (distance) P-C4' energy: -51.791 flat angles C4'-P-C4' energy: -62.009 flat angles P-C4'-P energy: -45.737 tors. eta vs tors. theta energy: -91.709 Dist. restrs. and SS energy: 0.000 (S_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: 480 Temperature: 1.050000 Total energy: -829.087754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.087754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.087754 (E_RNA) where: Base-Base interactions energy: -548.631 where: short stacking energy: -260.992 Base-Backbone interact. energy: 1.309 local terms energy: -281.765014 where: bonds (distance) C4'-P energy: -58.372 bonds (distance) P-C4' energy: -58.308 flat angles C4'-P-C4' energy: -60.457 flat angles P-C4'-P energy: -40.405 tors. eta vs tors. theta energy: -64.222 Dist. restrs. and SS energy: 0.000 (S_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: 480 Temperature: 1.100000 Total energy: -827.782047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.782047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.782047 (E_RNA) where: Base-Base interactions energy: -577.950 where: short stacking energy: -248.854 Base-Backbone interact. energy: -0.821 local terms energy: -249.010913 where: bonds (distance) C4'-P energy: -48.452 bonds (distance) P-C4' energy: -48.286 flat angles C4'-P-C4' energy: -55.515 flat angles P-C4'-P energy: -39.323 tors. eta vs tors. theta energy: -57.435 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: 6, replica: 5 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -724.671641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.671641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.671641 (E_RNA) where: Base-Base interactions energy: -476.811 where: short stacking energy: -211.015 Base-Backbone interact. energy: 0.114 local terms energy: -247.974323 where: bonds (distance) C4'-P energy: -44.002 bonds (distance) P-C4' energy: -62.047 flat angles C4'-P-C4' energy: -60.644 flat angles P-C4'-P energy: -33.852 tors. eta vs tors. theta energy: -47.429 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: 4 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -690.238151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.238151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.238151 (E_RNA) where: Base-Base interactions energy: -458.534 where: short stacking energy: -203.196 Base-Backbone interact. energy: -0.394 local terms energy: -231.309509 where: bonds (distance) C4'-P energy: -51.215 bonds (distance) P-C4' energy: -48.912 flat angles C4'-P-C4' energy: -50.269 flat angles P-C4'-P energy: -35.053 tors. eta vs tors. theta energy: -45.861 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: 8, replica: 10 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -482.551862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.551862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.551862 (E_RNA) where: Base-Base interactions energy: -272.226 where: short stacking energy: -138.381 Base-Backbone interact. energy: -1.623 local terms energy: -208.702477 where: bonds (distance) C4'-P energy: -53.789 bonds (distance) P-C4' energy: -49.875 flat angles C4'-P-C4' energy: -49.748 flat angles P-C4'-P energy: -34.174 tors. eta vs tors. theta energy: -21.115 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: 9, replica: 2 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -266.954268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.954268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.954268 (E_RNA) where: Base-Base interactions energy: -94.101 where: short stacking energy: -93.414 Base-Backbone interact. energy: 1.542 local terms energy: -174.395165 where: bonds (distance) C4'-P energy: -48.670 bonds (distance) P-C4' energy: -47.253 flat angles C4'-P-C4' energy: -46.112 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -6.324 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: 7 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -257.085173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.085173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.085173 (E_RNA) where: Base-Base interactions energy: -83.434 where: short stacking energy: -71.146 Base-Backbone interact. energy: -1.034 local terms energy: -172.617170 where: bonds (distance) C4'-P energy: -49.539 bonds (distance) P-C4' energy: -65.868 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -36.386 tors. eta vs tors. theta energy: 13.205 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: 1, replica: 1 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -1041.185049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.185049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.185049 (E_RNA) where: Base-Base interactions energy: -703.130 where: short stacking energy: -300.579 Base-Backbone interact. energy: 1.724 local terms energy: -339.779643 where: bonds (distance) C4'-P energy: -71.457 bonds (distance) P-C4' energy: -60.913 flat angles C4'-P-C4' energy: -67.717 flat angles P-C4'-P energy: -49.997 tors. eta vs tors. theta energy: -89.696 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: 2, replica: 9 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -974.731123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.731123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.731123 (E_RNA) where: Base-Base interactions energy: -655.060 where: short stacking energy: -261.944 Base-Backbone interact. energy: -1.889 local terms energy: -317.781944 where: bonds (distance) C4'-P energy: -55.943 bonds (distance) P-C4' energy: -65.654 flat angles C4'-P-C4' energy: -65.909 flat angles P-C4'-P energy: -49.349 tors. eta vs tors. theta energy: -80.927 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: 3, replica: 6 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -952.674238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.674238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.674238 (E_RNA) where: Base-Base interactions energy: -639.277 where: short stacking energy: -281.784 Base-Backbone interact. energy: -1.805 local terms energy: -311.592445 where: bonds (distance) C4'-P energy: -47.545 bonds (distance) P-C4' energy: -60.938 flat angles C4'-P-C4' energy: -67.720 flat angles P-C4'-P energy: -45.517 tors. eta vs tors. theta energy: -89.873 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: 4, replica: 8 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -852.760627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.760627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.760627 (E_RNA) where: Base-Base interactions energy: -564.145 where: short stacking energy: -253.825 Base-Backbone interact. energy: -0.621 local terms energy: -287.995265 where: bonds (distance) C4'-P energy: -60.655 bonds (distance) P-C4' energy: -52.038 flat angles C4'-P-C4' energy: -65.072 flat angles P-C4'-P energy: -47.459 tors. eta vs tors. theta energy: -62.770 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: 5, replica: 3 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -785.556956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.556956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.556956 (E_RNA) where: Base-Base interactions energy: -507.444 where: short stacking energy: -230.846 Base-Backbone interact. energy: -1.629 local terms energy: -276.483812 where: bonds (distance) C4'-P energy: -54.111 bonds (distance) P-C4' energy: -52.497 flat angles C4'-P-C4' energy: -64.635 flat angles P-C4'-P energy: -44.303 tors. eta vs tors. theta energy: -60.938 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: 6, replica: 4 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -726.395972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.395972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.395972 (E_RNA) where: Base-Base interactions energy: -478.128 where: short stacking energy: -217.010 Base-Backbone interact. energy: -1.135 local terms energy: -247.132918 where: bonds (distance) C4'-P energy: -51.560 bonds (distance) P-C4' energy: -50.784 flat angles C4'-P-C4' energy: -60.781 flat angles P-C4'-P energy: -35.399 tors. eta vs tors. theta energy: -48.609 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: 5 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -680.450332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.450332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.450332 (E_RNA) where: Base-Base interactions energy: -449.020 where: short stacking energy: -196.489 Base-Backbone interact. energy: 0.324 local terms energy: -231.754948 where: bonds (distance) C4'-P energy: -55.373 bonds (distance) P-C4' energy: -53.197 flat angles C4'-P-C4' energy: -58.170 flat angles P-C4'-P energy: -31.470 tors. eta vs tors. theta energy: -33.544 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: 10 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -439.390848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.390848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.390848 (E_RNA) where: Base-Base interactions energy: -246.397 where: short stacking energy: -127.192 Base-Backbone interact. energy: 0.965 local terms energy: -193.959356 where: bonds (distance) C4'-P energy: -58.494 bonds (distance) P-C4' energy: -53.812 flat angles C4'-P-C4' energy: -53.750 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -11.098 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: 9, replica: 2 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -283.929908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.929908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.929908 (E_RNA) where: Base-Base interactions energy: -106.944 where: short stacking energy: -83.809 Base-Backbone interact. energy: -1.518 local terms energy: -175.468520 where: bonds (distance) C4'-P energy: -64.274 bonds (distance) P-C4' energy: -48.765 flat angles C4'-P-C4' energy: -49.326 flat angles P-C4'-P energy: -9.812 tors. eta vs tors. theta energy: -3.292 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: 10, replica: 7 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -250.362553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.362553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.362553 (E_RNA) where: Base-Base interactions energy: -86.243 where: short stacking energy: -57.415 Base-Backbone interact. energy: 2.310 local terms energy: -166.429362 where: bonds (distance) C4'-P energy: -46.405 bonds (distance) P-C4' energy: -53.250 flat angles C4'-P-C4' energy: -54.473 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: 10.979 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: 1, replica: 1 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -1035.904161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.904161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.904161 (E_RNA) where: Base-Base interactions energy: -701.462 where: short stacking energy: -291.426 Base-Backbone interact. energy: -1.626 local terms energy: -332.816102 where: bonds (distance) C4'-P energy: -67.019 bonds (distance) P-C4' energy: -58.210 flat angles C4'-P-C4' energy: -69.158 flat angles P-C4'-P energy: -51.714 tors. eta vs tors. theta energy: -86.715 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: 2, replica: 9 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -984.786033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.786033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.786033 (E_RNA) where: Base-Base interactions energy: -681.133 where: short stacking energy: -279.832 Base-Backbone interact. energy: -2.397 local terms energy: -301.255130 where: bonds (distance) C4'-P energy: -58.469 bonds (distance) P-C4' energy: -57.539 flat angles C4'-P-C4' energy: -66.206 flat angles P-C4'-P energy: -49.193 tors. eta vs tors. theta energy: -69.850 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: 3, replica: 6 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -967.046035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.046035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.046035 (E_RNA) where: Base-Base interactions energy: -647.401 where: short stacking energy: -292.569 Base-Backbone interact. energy: -2.858 local terms energy: -316.786795 where: bonds (distance) C4'-P energy: -57.347 bonds (distance) P-C4' energy: -62.259 flat angles C4'-P-C4' energy: -62.840 flat angles P-C4'-P energy: -45.076 tors. eta vs tors. theta energy: -89.265 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: 4, replica: 8 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -849.199588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.199588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.199588 (E_RNA) where: Base-Base interactions energy: -557.794 where: short stacking energy: -242.842 Base-Backbone interact. energy: 0.151 local terms energy: -291.556719 where: bonds (distance) C4'-P energy: -61.842 bonds (distance) P-C4' energy: -61.524 flat angles C4'-P-C4' energy: -65.764 flat angles P-C4'-P energy: -40.801 tors. eta vs tors. theta energy: -61.626 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: 5, replica: 3 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -802.589334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.589334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.589334 (E_RNA) where: Base-Base interactions energy: -535.404 where: short stacking energy: -244.212 Base-Backbone interact. energy: -0.426 local terms energy: -266.759186 where: bonds (distance) C4'-P energy: -52.092 bonds (distance) P-C4' energy: -58.722 flat angles C4'-P-C4' energy: -55.744 flat angles P-C4'-P energy: -38.984 tors. eta vs tors. theta energy: -61.218 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: 6, replica: 4 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -715.520190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.520190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.520190 (E_RNA) where: Base-Base interactions energy: -445.128 where: short stacking energy: -205.382 Base-Backbone interact. energy: -0.641 local terms energy: -269.751747 where: bonds (distance) C4'-P energy: -46.722 bonds (distance) P-C4' energy: -54.680 flat angles C4'-P-C4' energy: -58.472 flat angles P-C4'-P energy: -53.059 tors. eta vs tors. theta energy: -56.819 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: 7, replica: 5 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -648.101913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.101913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.101913 (E_RNA) where: Base-Base interactions energy: -446.256 where: short stacking energy: -184.883 Base-Backbone interact. energy: 0.440 local terms energy: -202.285806 where: bonds (distance) C4'-P energy: -46.159 bonds (distance) P-C4' energy: -48.976 flat angles C4'-P-C4' energy: -42.806 flat angles P-C4'-P energy: -29.509 tors. eta vs tors. theta energy: -34.837 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: 10 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -430.696671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.696671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.696671 (E_RNA) where: Base-Base interactions energy: -238.142 where: short stacking energy: -110.907 Base-Backbone interact. energy: 0.624 local terms energy: -193.178457 where: bonds (distance) C4'-P energy: -49.490 bonds (distance) P-C4' energy: -52.836 flat angles C4'-P-C4' energy: -60.290 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -7.256 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: 9, replica: 7 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -283.622929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.622929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.622929 (E_RNA) where: Base-Base interactions energy: -92.019 where: short stacking energy: -92.660 Base-Backbone interact. energy: -0.848 local terms energy: -190.756170 where: bonds (distance) C4'-P energy: -47.877 bonds (distance) P-C4' energy: -52.546 flat angles C4'-P-C4' energy: -54.011 flat angles P-C4'-P energy: -32.385 tors. eta vs tors. theta energy: -3.938 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: 10, replica: 2 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -307.201251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.201251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.201251 (E_RNA) where: Base-Base interactions energy: -129.821 where: short stacking energy: -93.881 Base-Backbone interact. energy: 5.282 local terms energy: -182.662883 where: bonds (distance) C4'-P energy: -54.312 bonds (distance) P-C4' energy: -53.109 flat angles C4'-P-C4' energy: -45.065 flat angles P-C4'-P energy: -32.469 tors. eta vs tors. theta energy: 2.291 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: 1, replica: 1 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -1024.563016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.563016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.563016 (E_RNA) where: Base-Base interactions energy: -685.468 where: short stacking energy: -291.667 Base-Backbone interact. energy: 0.742 local terms energy: -339.836525 where: bonds (distance) C4'-P energy: -64.478 bonds (distance) P-C4' energy: -70.378 flat angles C4'-P-C4' energy: -70.594 flat angles P-C4'-P energy: -52.345 tors. eta vs tors. theta energy: -82.041 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: 2, replica: 6 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -971.072425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.072425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.072425 (E_RNA) where: Base-Base interactions energy: -641.252 where: short stacking energy: -299.246 Base-Backbone interact. energy: -1.768 local terms energy: -328.052371 where: bonds (distance) C4'-P energy: -57.301 bonds (distance) P-C4' energy: -47.870 flat angles C4'-P-C4' energy: -74.319 flat angles P-C4'-P energy: -50.706 tors. eta vs tors. theta energy: -97.857 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: 3, replica: 9 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -974.757489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.757489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.757489 (E_RNA) where: Base-Base interactions energy: -664.210 where: short stacking energy: -278.720 Base-Backbone interact. energy: 1.273 local terms energy: -311.820193 where: bonds (distance) C4'-P energy: -62.097 bonds (distance) P-C4' energy: -61.240 flat angles C4'-P-C4' energy: -70.105 flat angles P-C4'-P energy: -45.110 tors. eta vs tors. theta energy: -73.269 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: 4, replica: 3 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -824.730425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.730425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.730425 (E_RNA) where: Base-Base interactions energy: -535.870 where: short stacking energy: -246.416 Base-Backbone interact. energy: -1.526 local terms energy: -287.334531 where: bonds (distance) C4'-P energy: -61.905 bonds (distance) P-C4' energy: -54.369 flat angles C4'-P-C4' energy: -61.249 flat angles P-C4'-P energy: -48.396 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: 5, replica: 8 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -808.111682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.111682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.111682 (E_RNA) where: Base-Base interactions energy: -570.551 where: short stacking energy: -242.749 Base-Backbone interact. energy: -1.173 local terms energy: -236.387632 where: bonds (distance) C4'-P energy: -49.001 bonds (distance) P-C4' energy: -49.228 flat angles C4'-P-C4' energy: -48.082 flat angles P-C4'-P energy: -32.455 tors. eta vs tors. theta energy: -57.622 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: 6, replica: 4 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -737.075893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.075893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.075893 (E_RNA) where: Base-Base interactions energy: -475.520 where: short stacking energy: -218.202 Base-Backbone interact. energy: 0.176 local terms energy: -261.731727 where: bonds (distance) C4'-P energy: -58.207 bonds (distance) P-C4' energy: -53.117 flat angles C4'-P-C4' energy: -62.750 flat angles P-C4'-P energy: -29.038 tors. eta vs tors. theta energy: -58.619 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: 5 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -624.675651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.675651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.675651 (E_RNA) where: Base-Base interactions energy: -401.517 where: short stacking energy: -183.031 Base-Backbone interact. energy: -1.014 local terms energy: -222.144421 where: bonds (distance) C4'-P energy: -54.011 bonds (distance) P-C4' energy: -54.299 flat angles C4'-P-C4' energy: -53.416 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -34.064 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: 10 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -392.276363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.276363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.276363 (E_RNA) where: Base-Base interactions energy: -198.415 where: short stacking energy: -112.807 Base-Backbone interact. energy: -0.378 local terms energy: -193.483348 where: bonds (distance) C4'-P energy: -48.349 bonds (distance) P-C4' energy: -62.779 flat angles C4'-P-C4' energy: -38.925 flat angles P-C4'-P energy: -27.562 tors. eta vs tors. theta energy: -15.868 Dist. restrs. and SS energy: 0.000 (S_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: 483 Temperature: 1.300000 Total energy: -357.020452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.020452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.020452 (E_RNA) where: Base-Base interactions energy: -173.997 where: short stacking energy: -100.004 Base-Backbone interact. energy: 2.379 local terms energy: -185.402168 where: bonds (distance) C4'-P energy: -48.130 bonds (distance) P-C4' energy: -58.193 flat angles C4'-P-C4' energy: -51.792 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -2.143 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: 10, replica: 2 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -261.954360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.954360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.954360 (E_RNA) where: Base-Base interactions energy: -104.926 where: short stacking energy: -56.368 Base-Backbone interact. energy: -1.789 local terms energy: -155.238595 where: bonds (distance) C4'-P energy: -39.214 bonds (distance) P-C4' energy: -60.427 flat angles C4'-P-C4' energy: -48.659 flat angles P-C4'-P energy: -27.789 tors. eta vs tors. theta energy: 20.850 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: 1, replica: 6 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -1008.493370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.493370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.493370 (E_RNA) where: Base-Base interactions energy: -675.695 where: short stacking energy: -301.369 Base-Backbone interact. energy: -1.185 local terms energy: -331.612995 where: bonds (distance) C4'-P energy: -61.814 bonds (distance) P-C4' energy: -62.738 flat angles C4'-P-C4' energy: -65.945 flat angles P-C4'-P energy: -47.468 tors. eta vs tors. theta energy: -93.648 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: 2, replica: 1 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -1000.842678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.842678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.842678 (E_RNA) where: Base-Base interactions energy: -696.537 where: short stacking energy: -296.384 Base-Backbone interact. energy: -1.570 local terms energy: -302.735022 where: bonds (distance) C4'-P energy: -52.501 bonds (distance) P-C4' energy: -55.587 flat angles C4'-P-C4' energy: -68.918 flat angles P-C4'-P energy: -40.549 tors. eta vs tors. theta energy: -85.180 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: 484 Temperature: 1.000000 Total energy: -936.995019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.995019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.995019 (E_RNA) where: Base-Base interactions energy: -649.725 where: short stacking energy: -257.723 Base-Backbone interact. energy: -1.076 local terms energy: -286.194338 where: bonds (distance) C4'-P energy: -46.861 bonds (distance) P-C4' energy: -67.133 flat angles C4'-P-C4' energy: -64.319 flat angles P-C4'-P energy: -40.007 tors. eta vs tors. theta energy: -67.875 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: 3 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -876.578060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.578060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.578060 (E_RNA) where: Base-Base interactions energy: -571.592 where: short stacking energy: -264.933 Base-Backbone interact. energy: -0.682 local terms energy: -304.303712 where: bonds (distance) C4'-P energy: -57.497 bonds (distance) P-C4' energy: -63.751 flat angles C4'-P-C4' energy: -61.500 flat angles P-C4'-P energy: -41.892 tors. eta vs tors. theta energy: -79.664 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: 8 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -803.506248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.506248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.506248 (E_RNA) where: Base-Base interactions energy: -543.825 where: short stacking energy: -238.491 Base-Backbone interact. energy: -0.848 local terms energy: -258.832935 where: bonds (distance) C4'-P energy: -58.864 bonds (distance) P-C4' energy: -48.920 flat angles C4'-P-C4' energy: -59.020 flat angles P-C4'-P energy: -34.523 tors. eta vs tors. theta energy: -57.507 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: 6, replica: 4 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -709.112939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.112939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.112939 (E_RNA) where: Base-Base interactions energy: -450.565 where: short stacking energy: -195.988 Base-Backbone interact. energy: -1.078 local terms energy: -257.469811 where: bonds (distance) C4'-P energy: -52.500 bonds (distance) P-C4' energy: -58.728 flat angles C4'-P-C4' energy: -50.056 flat angles P-C4'-P energy: -44.494 tors. eta vs tors. theta energy: -51.692 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: 7, replica: 5 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -587.248317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.248317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.248317 (E_RNA) where: Base-Base interactions energy: -362.212 where: short stacking energy: -180.026 Base-Backbone interact. energy: -1.138 local terms energy: -223.898428 where: bonds (distance) C4'-P energy: -40.196 bonds (distance) P-C4' energy: -45.927 flat angles C4'-P-C4' energy: -58.899 flat angles P-C4'-P energy: -37.459 tors. eta vs tors. theta energy: -41.417 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: 8, replica: 10 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -389.470563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.470563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.470563 (E_RNA) where: Base-Base interactions energy: -205.222 where: short stacking energy: -110.149 Base-Backbone interact. energy: 0.701 local terms energy: -184.949831 where: bonds (distance) C4'-P energy: -41.243 bonds (distance) P-C4' energy: -58.348 flat angles C4'-P-C4' energy: -44.563 flat angles P-C4'-P energy: -30.067 tors. eta vs tors. theta energy: -10.729 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: 7 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -340.792642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.792642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.792642 (E_RNA) where: Base-Base interactions energy: -154.796 where: short stacking energy: -94.010 Base-Backbone interact. energy: 0.315 local terms energy: -186.311654 where: bonds (distance) C4'-P energy: -46.708 bonds (distance) P-C4' energy: -52.648 flat angles C4'-P-C4' energy: -39.761 flat angles P-C4'-P energy: -37.150 tors. eta vs tors. theta energy: -10.045 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: 10, replica: 2 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -258.849994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.849994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.849994 (E_RNA) where: Base-Base interactions energy: -107.338 where: short stacking energy: -79.064 Base-Backbone interact. energy: -0.238 local terms energy: -151.274622 where: bonds (distance) C4'-P energy: -48.549 bonds (distance) P-C4' energy: -48.933 flat angles C4'-P-C4' energy: -42.104 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: 14.603 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: 1, replica: 6 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -983.506037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.506037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.506037 (E_RNA) where: Base-Base interactions energy: -672.453 where: short stacking energy: -291.315 Base-Backbone interact. energy: -1.457 local terms energy: -309.595618 where: bonds (distance) C4'-P energy: -56.208 bonds (distance) P-C4' energy: -60.648 flat angles C4'-P-C4' energy: -69.649 flat angles P-C4'-P energy: -43.157 tors. eta vs tors. theta energy: -79.934 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: 1 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -994.778479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.778479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.778479 (E_RNA) where: Base-Base interactions energy: -681.838 where: short stacking energy: -296.835 Base-Backbone interact. energy: -0.941 local terms energy: -311.999883 where: bonds (distance) C4'-P energy: -51.739 bonds (distance) P-C4' energy: -59.103 flat angles C4'-P-C4' energy: -67.899 flat angles P-C4'-P energy: -52.741 tors. eta vs tors. theta energy: -80.517 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: 3, replica: 9 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -954.925543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.925543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.925543 (E_RNA) where: Base-Base interactions energy: -657.102 where: short stacking energy: -269.024 Base-Backbone interact. energy: -2.490 local terms energy: -295.333257 where: bonds (distance) C4'-P energy: -59.695 bonds (distance) P-C4' energy: -61.851 flat angles C4'-P-C4' energy: -61.691 flat angles P-C4'-P energy: -30.638 tors. eta vs tors. theta energy: -81.459 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: 3 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -844.239827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.239827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.239827 (E_RNA) where: Base-Base interactions energy: -564.548 where: short stacking energy: -252.427 Base-Backbone interact. energy: -2.832 local terms energy: -276.860370 where: bonds (distance) C4'-P energy: -46.189 bonds (distance) P-C4' energy: -56.280 flat angles C4'-P-C4' energy: -65.212 flat angles P-C4'-P energy: -39.878 tors. eta vs tors. theta energy: -69.302 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: 5, replica: 8 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -827.088063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.088063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.088063 (E_RNA) where: Base-Base interactions energy: -541.758 where: short stacking energy: -230.902 Base-Backbone interact. energy: -2.390 local terms energy: -282.940645 where: bonds (distance) C4'-P energy: -58.392 bonds (distance) P-C4' energy: -57.455 flat angles C4'-P-C4' energy: -51.812 flat angles P-C4'-P energy: -53.488 tors. eta vs tors. theta energy: -61.794 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: 6, replica: 4 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -687.450894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.450894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.450894 (E_RNA) where: Base-Base interactions energy: -441.465 where: short stacking energy: -195.815 Base-Backbone interact. energy: -1.891 local terms energy: -244.094782 where: bonds (distance) C4'-P energy: -40.902 bonds (distance) P-C4' energy: -58.661 flat angles C4'-P-C4' energy: -51.676 flat angles P-C4'-P energy: -38.447 tors. eta vs tors. theta energy: -54.408 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: 5 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -599.438682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.438682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.438682 (E_RNA) where: Base-Base interactions energy: -378.197 where: short stacking energy: -170.681 Base-Backbone interact. energy: -1.005 local terms energy: -220.235799 where: bonds (distance) C4'-P energy: -46.875 bonds (distance) P-C4' energy: -54.771 flat angles C4'-P-C4' energy: -44.893 flat angles P-C4'-P energy: -39.286 tors. eta vs tors. theta energy: -34.410 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: 8, replica: 10 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -408.874082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.874082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.874082 (E_RNA) where: Base-Base interactions energy: -214.434 where: short stacking energy: -119.497 Base-Backbone interact. energy: 0.706 local terms energy: -195.146101 where: bonds (distance) C4'-P energy: -49.888 bonds (distance) P-C4' energy: -59.563 flat angles C4'-P-C4' energy: -42.037 flat angles P-C4'-P energy: -34.349 tors. eta vs tors. theta energy: -9.308 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: 7 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -328.179791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.179791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.179791 (E_RNA) where: Base-Base interactions energy: -155.174 where: short stacking energy: -103.270 Base-Backbone interact. energy: 3.604 local terms energy: -176.609229 where: bonds (distance) C4'-P energy: -56.358 bonds (distance) P-C4' energy: -53.142 flat angles C4'-P-C4' energy: -34.891 flat angles P-C4'-P energy: -31.512 tors. eta vs tors. theta energy: -0.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -256.003491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.003491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.003491 (E_RNA) where: Base-Base interactions energy: -82.896 where: short stacking energy: -57.096 Base-Backbone interact. energy: -0.925 local terms energy: -172.183130 where: bonds (distance) C4'-P energy: -58.369 bonds (distance) P-C4' energy: -53.331 flat angles C4'-P-C4' energy: -43.537 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: 9.998 Dist. restrs. and SS energy: 0.000 (S_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: 486 Temperature: 0.900000 Total energy: -1004.190111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.190111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.190111 (E_RNA) where: Base-Base interactions energy: -688.437 where: short stacking energy: -297.755 Base-Backbone interact. energy: 0.627 local terms energy: -316.380465 where: bonds (distance) C4'-P energy: -68.987 bonds (distance) P-C4' energy: -62.822 flat angles C4'-P-C4' energy: -59.349 flat angles P-C4'-P energy: -37.152 tors. eta vs tors. theta energy: -88.070 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: 2, replica: 6 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -982.224916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.224916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.224916 (E_RNA) where: Base-Base interactions energy: -651.140 where: short stacking energy: -302.497 Base-Backbone interact. energy: -0.233 local terms energy: -330.851739 where: bonds (distance) C4'-P energy: -56.800 bonds (distance) P-C4' energy: -58.772 flat angles C4'-P-C4' energy: -68.188 flat angles P-C4'-P energy: -51.639 tors. eta vs tors. theta energy: -95.452 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: 9 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -960.368006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.368006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.368006 (E_RNA) where: Base-Base interactions energy: -666.445 where: short stacking energy: -276.810 Base-Backbone interact. energy: -3.181 local terms energy: -290.742861 where: bonds (distance) C4'-P energy: -57.070 bonds (distance) P-C4' energy: -54.558 flat angles C4'-P-C4' energy: -60.983 flat angles P-C4'-P energy: -44.305 tors. eta vs tors. theta energy: -73.828 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: 4, replica: 3 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -841.073568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.073568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.073568 (E_RNA) where: Base-Base interactions energy: -553.108 where: short stacking energy: -261.787 Base-Backbone interact. energy: -1.362 local terms energy: -286.603738 where: bonds (distance) C4'-P energy: -55.196 bonds (distance) P-C4' energy: -64.583 flat angles C4'-P-C4' energy: -60.948 flat angles P-C4'-P energy: -34.494 tors. eta vs tors. theta energy: -71.382 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: 5, replica: 8 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -802.093244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.093244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.093244 (E_RNA) where: Base-Base interactions energy: -532.597 where: short stacking energy: -247.321 Base-Backbone interact. energy: 0.382 local terms energy: -269.877677 where: bonds (distance) C4'-P energy: -48.410 bonds (distance) P-C4' energy: -62.851 flat angles C4'-P-C4' energy: -58.917 flat angles P-C4'-P energy: -41.610 tors. eta vs tors. theta energy: -58.090 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: 6, replica: 4 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -725.464996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.464996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.464996 (E_RNA) where: Base-Base interactions energy: -461.126 where: short stacking energy: -223.074 Base-Backbone interact. energy: 3.184 local terms energy: -267.522700 where: bonds (distance) C4'-P energy: -52.208 bonds (distance) P-C4' energy: -56.611 flat angles C4'-P-C4' energy: -62.090 flat angles P-C4'-P energy: -47.211 tors. eta vs tors. theta energy: -49.403 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: 5 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -601.501257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.501257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.501257 (E_RNA) where: Base-Base interactions energy: -373.379 where: short stacking energy: -161.489 Base-Backbone interact. energy: -0.025 local terms energy: -228.096872 where: bonds (distance) C4'-P energy: -63.077 bonds (distance) P-C4' energy: -53.342 flat angles C4'-P-C4' energy: -53.865 flat angles P-C4'-P energy: -28.138 tors. eta vs tors. theta energy: -29.675 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: 8, replica: 10 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -444.696821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.696821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.696821 (E_RNA) where: Base-Base interactions energy: -232.337 where: short stacking energy: -139.846 Base-Backbone interact. energy: -0.695 local terms energy: -211.664971 where: bonds (distance) C4'-P energy: -56.137 bonds (distance) P-C4' energy: -59.310 flat angles C4'-P-C4' energy: -50.397 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -21.819 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: 2 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -276.590730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.590730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.590730 (E_RNA) where: Base-Base interactions energy: -93.449 where: short stacking energy: -73.965 Base-Backbone interact. energy: -1.093 local terms energy: -182.048616 where: bonds (distance) C4'-P energy: -53.625 bonds (distance) P-C4' energy: -56.591 flat angles C4'-P-C4' energy: -51.475 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: 2.497 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: 10, replica: 7 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -338.627034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.627034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.627034 (E_RNA) where: Base-Base interactions energy: -157.348 where: short stacking energy: -96.284 Base-Backbone interact. energy: -1.256 local terms energy: -180.023627 where: bonds (distance) C4'-P energy: -41.190 bonds (distance) P-C4' energy: -69.907 flat angles C4'-P-C4' energy: -45.806 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -1.718 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: 1, replica: 1 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -1014.230297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.230297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.230297 (E_RNA) where: Base-Base interactions energy: -700.480 where: short stacking energy: -301.447 Base-Backbone interact. energy: -1.266 local terms energy: -312.484723 where: bonds (distance) C4'-P energy: -61.315 bonds (distance) P-C4' energy: -55.333 flat angles C4'-P-C4' energy: -66.882 flat angles P-C4'-P energy: -42.621 tors. eta vs tors. theta energy: -86.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -979.041761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.041761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.041761 (E_RNA) where: Base-Base interactions energy: -641.340 where: short stacking energy: -290.566 Base-Backbone interact. energy: -2.309 local terms energy: -335.392799 where: bonds (distance) C4'-P energy: -53.987 bonds (distance) P-C4' energy: -66.565 flat angles C4'-P-C4' energy: -76.679 flat angles P-C4'-P energy: -45.153 tors. eta vs tors. theta energy: -93.009 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: 3, replica: 9 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -940.167747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.167747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.167747 (E_RNA) where: Base-Base interactions energy: -631.277 where: short stacking energy: -260.201 Base-Backbone interact. energy: -0.242 local terms energy: -308.648212 where: bonds (distance) C4'-P energy: -56.176 bonds (distance) P-C4' energy: -65.618 flat angles C4'-P-C4' energy: -72.435 flat angles P-C4'-P energy: -46.748 tors. eta vs tors. theta energy: -67.671 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: 4, replica: 3 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -832.012892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.012892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.012892 (E_RNA) where: Base-Base interactions energy: -542.651 where: short stacking energy: -249.827 Base-Backbone interact. energy: -0.791 local terms energy: -288.570227 where: bonds (distance) C4'-P energy: -45.176 bonds (distance) P-C4' energy: -59.557 flat angles C4'-P-C4' energy: -60.588 flat angles P-C4'-P energy: -53.440 tors. eta vs tors. theta energy: -69.809 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: 5, replica: 8 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -793.301305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.301305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.301305 (E_RNA) where: Base-Base interactions energy: -537.045 where: short stacking energy: -236.128 Base-Backbone interact. energy: -0.441 local terms energy: -255.815011 where: bonds (distance) C4'-P energy: -47.131 bonds (distance) P-C4' energy: -47.260 flat angles C4'-P-C4' energy: -58.397 flat angles P-C4'-P energy: -47.267 tors. eta vs tors. theta energy: -55.761 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: 6, replica: 4 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -689.539795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.539795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.539795 (E_RNA) where: Base-Base interactions energy: -441.053 where: short stacking energy: -197.299 Base-Backbone interact. energy: -0.019 local terms energy: -248.467004 where: bonds (distance) C4'-P energy: -54.776 bonds (distance) P-C4' energy: -55.819 flat angles C4'-P-C4' energy: -55.104 flat angles P-C4'-P energy: -27.602 tors. eta vs tors. theta energy: -55.165 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: 7, replica: 5 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -606.089606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.089606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.089606 (E_RNA) where: Base-Base interactions energy: -388.844 where: short stacking energy: -177.492 Base-Backbone interact. energy: 1.889 local terms energy: -219.134846 where: bonds (distance) C4'-P energy: -52.011 bonds (distance) P-C4' energy: -56.131 flat angles C4'-P-C4' energy: -42.279 flat angles P-C4'-P energy: -38.021 tors. eta vs tors. theta energy: -30.693 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: 8, replica: 2 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -374.173025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.173025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.173025 (E_RNA) where: Base-Base interactions energy: -179.187 where: short stacking energy: -122.228 Base-Backbone interact. energy: -2.215 local terms energy: -192.771309 where: bonds (distance) C4'-P energy: -41.337 bonds (distance) P-C4' energy: -55.854 flat angles C4'-P-C4' energy: -50.184 flat angles P-C4'-P energy: -33.571 tors. eta vs tors. theta energy: -11.826 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: 9, replica: 10 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -353.758324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.758324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.758324 (E_RNA) where: Base-Base interactions energy: -166.439 where: short stacking energy: -88.540 Base-Backbone interact. energy: -2.135 local terms energy: -185.184212 where: bonds (distance) C4'-P energy: -47.738 bonds (distance) P-C4' energy: -46.520 flat angles C4'-P-C4' energy: -54.726 flat angles P-C4'-P energy: -28.503 tors. eta vs tors. theta energy: -7.697 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: 10, replica: 7 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -323.655900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.655900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.655900 (E_RNA) where: Base-Base interactions energy: -143.371 where: short stacking energy: -91.347 Base-Backbone interact. energy: 0.656 local terms energy: -180.939991 where: bonds (distance) C4'-P energy: -39.150 bonds (distance) P-C4' energy: -62.470 flat angles C4'-P-C4' energy: -45.842 flat angles P-C4'-P energy: -32.208 tors. eta vs tors. theta energy: -1.269 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: 1, replica: 1 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -1025.393816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.393816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.393816 (E_RNA) where: Base-Base interactions energy: -718.103 where: short stacking energy: -299.107 Base-Backbone interact. energy: 0.519 local terms energy: -307.810437 where: bonds (distance) C4'-P energy: -56.672 bonds (distance) P-C4' energy: -62.817 flat angles C4'-P-C4' energy: -66.009 flat angles P-C4'-P energy: -40.407 tors. eta vs tors. theta energy: -81.905 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: 6 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -971.631881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.631881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.631881 (E_RNA) where: Base-Base interactions energy: -656.403 where: short stacking energy: -300.061 Base-Backbone interact. energy: -0.760 local terms energy: -314.468525 where: bonds (distance) C4'-P energy: -61.720 bonds (distance) P-C4' energy: -47.068 flat angles C4'-P-C4' energy: -69.779 flat angles P-C4'-P energy: -43.100 tors. eta vs tors. theta energy: -92.801 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: 3, replica: 9 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -956.452544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.452544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.452544 (E_RNA) where: Base-Base interactions energy: -656.692 where: short stacking energy: -281.649 Base-Backbone interact. energy: 2.189 local terms energy: -301.949584 where: bonds (distance) C4'-P energy: -61.747 bonds (distance) P-C4' energy: -53.150 flat angles C4'-P-C4' energy: -69.934 flat angles P-C4'-P energy: -41.799 tors. eta vs tors. theta energy: -75.320 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: 4, replica: 3 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -820.247057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.247057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.247057 (E_RNA) where: Base-Base interactions energy: -523.764 where: short stacking energy: -233.966 Base-Backbone interact. energy: -1.465 local terms energy: -295.018309 where: bonds (distance) C4'-P energy: -68.222 bonds (distance) P-C4' energy: -48.627 flat angles C4'-P-C4' energy: -66.352 flat angles P-C4'-P energy: -51.556 tors. eta vs tors. theta energy: -60.262 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: 5, replica: 8 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -795.262378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.262378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.262378 (E_RNA) where: Base-Base interactions energy: -533.327 where: short stacking energy: -245.800 Base-Backbone interact. energy: 0.585 local terms energy: -262.520612 where: bonds (distance) C4'-P energy: -47.356 bonds (distance) P-C4' energy: -58.110 flat angles C4'-P-C4' energy: -60.738 flat angles P-C4'-P energy: -35.133 tors. eta vs tors. theta energy: -61.183 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: 6, replica: 4 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -708.490403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.490403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.490403 (E_RNA) where: Base-Base interactions energy: -448.540 where: short stacking energy: -200.833 Base-Backbone interact. energy: -0.687 local terms energy: -259.263309 where: bonds (distance) C4'-P energy: -54.746 bonds (distance) P-C4' energy: -56.060 flat angles C4'-P-C4' energy: -59.215 flat angles P-C4'-P energy: -44.515 tors. eta vs tors. theta energy: -44.727 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: 5 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -572.220758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.220758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.220758 (E_RNA) where: Base-Base interactions energy: -345.650 where: short stacking energy: -169.866 Base-Backbone interact. energy: -1.179 local terms energy: -225.391348 where: bonds (distance) C4'-P energy: -55.607 bonds (distance) P-C4' energy: -50.075 flat angles C4'-P-C4' energy: -53.600 flat angles P-C4'-P energy: -38.826 tors. eta vs tors. theta energy: -27.283 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: 8, replica: 2 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -394.942261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.942261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.942261 (E_RNA) where: Base-Base interactions energy: -214.768 where: short stacking energy: -105.385 Base-Backbone interact. energy: 2.700 local terms energy: -182.873847 where: bonds (distance) C4'-P energy: -54.171 bonds (distance) P-C4' energy: -53.103 flat angles C4'-P-C4' energy: -41.795 flat angles P-C4'-P energy: -28.929 tors. eta vs tors. theta energy: -4.875 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: 488 Temperature: 1.300000 Total energy: -356.884321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.884321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.884321 (E_RNA) where: Base-Base interactions energy: -161.573 where: short stacking energy: -96.733 Base-Backbone interact. energy: -1.447 local terms energy: -193.864560 where: bonds (distance) C4'-P energy: -54.672 bonds (distance) P-C4' energy: -62.698 flat angles C4'-P-C4' energy: -49.086 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -2.376 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: 10, replica: 10 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -327.138898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.138898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.138898 (E_RNA) where: Base-Base interactions energy: -165.124 where: short stacking energy: -101.498 Base-Backbone interact. energy: 7.345 local terms energy: -169.360034 where: bonds (distance) C4'-P energy: -43.512 bonds (distance) P-C4' energy: -60.655 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -5.424 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: 1, replica: 1 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -1015.423811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.423811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.423811 (E_RNA) where: Base-Base interactions energy: -700.724 where: short stacking energy: -288.872 Base-Backbone interact. energy: -1.253 local terms energy: -313.447094 where: bonds (distance) C4'-P energy: -61.370 bonds (distance) P-C4' energy: -56.726 flat angles C4'-P-C4' energy: -67.299 flat angles P-C4'-P energy: -48.334 tors. eta vs tors. theta energy: -79.718 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: 9 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -978.424189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.424189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.424189 (E_RNA) where: Base-Base interactions energy: -661.833 where: short stacking energy: -291.701 Base-Backbone interact. energy: -2.555 local terms energy: -314.035752 where: bonds (distance) C4'-P energy: -58.611 bonds (distance) P-C4' energy: -61.168 flat angles C4'-P-C4' energy: -71.411 flat angles P-C4'-P energy: -46.352 tors. eta vs tors. theta energy: -76.494 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: 3, replica: 6 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -963.904400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.904400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.904400 (E_RNA) where: Base-Base interactions energy: -646.269 where: short stacking energy: -287.252 Base-Backbone interact. energy: -1.848 local terms energy: -315.786983 where: bonds (distance) C4'-P energy: -69.412 bonds (distance) P-C4' energy: -59.435 flat angles C4'-P-C4' energy: -67.409 flat angles P-C4'-P energy: -28.916 tors. eta vs tors. theta energy: -90.614 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: 4, replica: 3 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -805.169165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.169165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.169165 (E_RNA) where: Base-Base interactions energy: -535.963 where: short stacking energy: -243.581 Base-Backbone interact. energy: -0.620 local terms energy: -268.586774 where: bonds (distance) C4'-P energy: -59.332 bonds (distance) P-C4' energy: -56.939 flat angles C4'-P-C4' energy: -51.383 flat angles P-C4'-P energy: -37.104 tors. eta vs tors. theta energy: -63.829 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: 5, replica: 8 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -791.392723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.392723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.392723 (E_RNA) where: Base-Base interactions energy: -521.660 where: short stacking energy: -244.194 Base-Backbone interact. energy: -0.270 local terms energy: -269.462783 where: bonds (distance) C4'-P energy: -55.919 bonds (distance) P-C4' energy: -57.827 flat angles C4'-P-C4' energy: -50.429 flat angles P-C4'-P energy: -40.000 tors. eta vs tors. theta energy: -65.289 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: 6, replica: 4 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -729.930860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.930860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.930860 (E_RNA) where: Base-Base interactions energy: -485.957 where: short stacking energy: -233.825 Base-Backbone interact. energy: -1.031 local terms energy: -242.943386 where: bonds (distance) C4'-P energy: -45.034 bonds (distance) P-C4' energy: -51.528 flat angles C4'-P-C4' energy: -61.776 flat angles P-C4'-P energy: -27.762 tors. eta vs tors. theta energy: -56.844 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: 7, replica: 5 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -566.175262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.175262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.175262 (E_RNA) where: Base-Base interactions energy: -355.983 where: short stacking energy: -164.584 Base-Backbone interact. energy: -0.754 local terms energy: -209.438877 where: bonds (distance) C4'-P energy: -49.130 bonds (distance) P-C4' energy: -49.204 flat angles C4'-P-C4' energy: -51.116 flat angles P-C4'-P energy: -32.659 tors. eta vs tors. theta energy: -27.331 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: 8, replica: 2 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -392.153360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.153360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.153360 (E_RNA) where: Base-Base interactions energy: -192.780 where: short stacking energy: -103.269 Base-Backbone interact. energy: -3.333 local terms energy: -196.040945 where: bonds (distance) C4'-P energy: -38.624 bonds (distance) P-C4' energy: -55.935 flat angles C4'-P-C4' energy: -56.141 flat angles P-C4'-P energy: -28.432 tors. eta vs tors. theta energy: -16.909 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: 9, replica: 7 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -344.055375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.055375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.055375 (E_RNA) where: Base-Base interactions energy: -151.700 where: short stacking energy: -102.018 Base-Backbone interact. energy: 1.311 local terms energy: -193.666826 where: bonds (distance) C4'-P energy: -43.573 bonds (distance) P-C4' energy: -53.896 flat angles C4'-P-C4' energy: -51.588 flat angles P-C4'-P energy: -37.296 tors. eta vs tors. theta energy: -7.314 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: 10 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -308.469161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.469161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.469161 (E_RNA) where: Base-Base interactions energy: -159.252 where: short stacking energy: -93.618 Base-Backbone interact. energy: -1.522 local terms energy: -147.694621 where: bonds (distance) C4'-P energy: -47.081 bonds (distance) P-C4' energy: -50.892 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -4.701 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) out arg RESULTS//1/T3-9d9a1113_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE