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/FAM223B_HuR-05247f9c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/FAM223B_HuR-05247f9c/inputs/seq.fa: 1 curr_seq: _GAAAGUCGAUUGGUUGUUGCCCAGGGCUGGAGGAGUUGGGGGAAAACGGGGAGUGACUGCUGAUGGAGAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAAAGUCGAUUGGUUGUUGCCCAGGGCUGGAGGAGUUGGGGGAAAACGGGGAGUGACUGCUGAUGGAGAC 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/FAM223B_HuR-05247f9c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/FAM223B_HuR-05247f9c/inputs/seq.fa: 1 curr_seq: _GAAAGUCGAUUGGUUGUUGCCCAGGGCUGGAGGAGUUGGGGGAAAACGGGGAGUGACUGCUGAUGGAGAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAAAGUCGAUUGGUUGUUGCCCAGGGCUGGAGGAGUUGGGGGAAAACGGGGAGUGACUGCUGAUGGAGAC 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/FAM223B_HuR-05247f9c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/FAM223B_HuR-05247f9c/inputs/seq.fa: 1 curr_seq: _GAAAGUCGAUUGGUUGUUGCCCAGGGCUGGAGGAGUUGGGGGAAAACGGGGAGUGACUGCUGAUGGAGAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAAAGUCGAUUGGUUGUUGCCCAGGGCUGGAGGAGUUGGGGGAAAACGGGGAGUGACUGCUGAUGGAGAC 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/FAM223B_HuR-05247f9c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/FAM223B_HuR-05247f9c/inputs/seq.fa: 1 curr_seq: _GAAAGUCGAUUGGUUGUUGCCCAGGGCUGGAGGAGUUGGGGGAAAACGGGGAGUGACUGCUGAUGGAGAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAAAGUCGAUUGGUUGUUGCCCAGGGCUGGAGGAGUUGGGGGAAAACGGGGAGUGACUGCUGAUGGAGAC 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/FAM223B_HuR-05247f9c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/FAM223B_HuR-05247f9c/inputs/seq.fa: 1 curr_seq: _GAAAGUCGAUUGGUUGUUGCCCAGGGCUGGAGGAGUUGGGGGAAAACGGGGAGUGACUGCUGAUGGAGAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAAAGUCGAUUGGUUGUUGCCCAGGGCUGGAGGAGUUGGGGGAAAACGGGGAGUGACUGCUGAUGGAGAC 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/FAM223B_HuR-05247f9c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/FAM223B_HuR-05247f9c/inputs/seq.fa: 1 curr_seq: _GAAAGUCGAUUGGUUGUUGCCCAGGGCUGGAGGAGUUGGGGGAAAACGGGGAGUGACUGCUGAUGGAGAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAAAGUCGAUUGGUUGUUGCCCAGGGCUGGAGGAGUUGGGGGAAAACGGGGAGUGACUGCUGAUGGAGAC 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/FAM223B_HuR-05247f9c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/FAM223B_HuR-05247f9c/inputs/seq.fa: 1 curr_seq: _GAAAGUCGAUUGGUUGUUGCCCAGGGCUGGAGGAGUUGGGGGAAAACGGGGAGUGACUGCUGAUGGAGAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAAAGUCGAUUGGUUGUUGCCCAGGGCUGGAGGAGUUGGGGGAAAACGGGGAGUGACUGCUGAUGGAGAC 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/FAM223B_HuR-05247f9c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/FAM223B_HuR-05247f9c/inputs/seq.fa: 1 curr_seq: _GAAAGUCGAUUGGUUGUUGCCCAGGGCUGGAGGAGUUGGGGGAAAACGGGGAGUGACUGCUGAUGGAGAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAAAGUCGAUUGGUUGUUGCCCAGGGCUGGAGGAGUUGGGGGAAAACGGGGAGUGACUGCUGAUGGAGAC 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/FAM223B_HuR-05247f9c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/FAM223B_HuR-05247f9c/inputs/seq.fa: 1 curr_seq: _GAAAGUCGAUUGGUUGUUGCCCAGGGCUGGAGGAGUUGGGGGAAAACGGGGAGUGACUGCUGAUGGAGAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAAAGUCGAUUGGUUGUUGCCCAGGGCUGGAGGAGUUGGGGGAAAACGGGGAGUGACUGCUGAUGGAGAC 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/FAM223B_HuR-05247f9c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/FAM223B_HuR-05247f9c/inputs/seq.fa: 1 curr_seq: _GAAAGUCGAUUGGUUGUUGCCCAGGGCUGGAGGAGUUGGGGGAAAACGGGGAGUGACUGCUGAUGGAGAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAAAGUCGAUUGGUUGUUGCCCAGGGCUGGAGGAGUUGGGGGAAAACGGGGAGUGACUGCUGAUGGAGAC 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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: -291.896572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.896572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.896572 (E_RNA) where: Base-Base interactions energy: -19.151 where: short stacking energy: -19.151 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -291.896572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.896572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.896572 (E_RNA) where: Base-Base interactions energy: -19.151 where: short stacking energy: -19.151 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -291.896572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.896572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.896572 (E_RNA) where: Base-Base interactions energy: -19.151 where: short stacking energy: -19.151 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -291.896572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.896572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.896572 (E_RNA) where: Base-Base interactions energy: -19.151 where: short stacking energy: -19.151 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -291.896572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.896572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.896572 (E_RNA) where: Base-Base interactions energy: -19.151 where: short stacking energy: -19.151 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -291.896572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.896572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.896572 (E_RNA) where: Base-Base interactions energy: -19.151 where: short stacking energy: -19.151 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -291.896572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.896572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.896572 (E_RNA) where: Base-Base interactions energy: -19.151 where: short stacking energy: -19.151 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -291.896572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.896572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.896572 (E_RNA) where: Base-Base interactions energy: -19.151 where: short stacking energy: -19.151 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -291.896572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.896572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.896572 (E_RNA) where: Base-Base interactions energy: -19.151 where: short stacking energy: -19.151 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -291.896572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.896572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.896572 (E_RNA) where: Base-Base interactions energy: -19.151 where: short stacking energy: -19.151 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -406.648045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.648045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.648045 (E_RNA) where: Base-Base interactions energy: -184.249 where: short stacking energy: -184.458 Base-Backbone interact. energy: -0.161 local terms energy: -222.238022 where: bonds (distance) C4'-P energy: -43.441 bonds (distance) P-C4' energy: -49.743 flat angles C4'-P-C4' energy: -53.120 flat angles P-C4'-P energy: -34.549 tors. eta vs tors. theta energy: -41.385 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: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -354.316823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.316823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.316823 (E_RNA) where: Base-Base interactions energy: -148.022 where: short stacking energy: -148.022 Base-Backbone interact. energy: 0.954 local terms energy: -207.248663 where: bonds (distance) C4'-P energy: -46.161 bonds (distance) P-C4' energy: -49.886 flat angles C4'-P-C4' energy: -49.879 flat angles P-C4'-P energy: -33.320 tors. eta vs tors. theta energy: -28.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -370.424941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.424941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.424941 (E_RNA) where: Base-Base interactions energy: -178.068 where: short stacking energy: -168.045 Base-Backbone interact. energy: -0.384 local terms energy: -191.973163 where: bonds (distance) C4'-P energy: -41.785 bonds (distance) P-C4' energy: -36.343 flat angles C4'-P-C4' energy: -53.628 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -37.760 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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -315.536162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.536162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.536162 (E_RNA) where: Base-Base interactions energy: -137.246 where: short stacking energy: -118.692 Base-Backbone interact. energy: -0.551 local terms energy: -177.739472 where: bonds (distance) C4'-P energy: -36.514 bonds (distance) P-C4' energy: -46.165 flat angles C4'-P-C4' energy: -42.062 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -28.285 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: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -294.615397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.615397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.615397 (E_RNA) where: Base-Base interactions energy: -129.092 where: short stacking energy: -127.713 Base-Backbone interact. energy: -0.872 local terms energy: -164.651758 where: bonds (distance) C4'-P energy: -43.561 bonds (distance) P-C4' energy: -39.798 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -22.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -297.050831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.050831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.050831 (E_RNA) where: Base-Base interactions energy: -137.085 where: short stacking energy: -95.150 Base-Backbone interact. energy: -1.674 local terms energy: -158.292124 where: bonds (distance) C4'-P energy: -42.660 bonds (distance) P-C4' energy: -42.744 flat angles C4'-P-C4' energy: -36.074 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: -9.373 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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -292.278505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.278505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.278505 (E_RNA) where: Base-Base interactions energy: -20.284 where: short stacking energy: -20.284 Base-Backbone interact. energy: -0.000 local terms energy: -271.994506 where: bonds (distance) C4'-P energy: -67.895 bonds (distance) P-C4' energy: -63.514 flat angles C4'-P-C4' energy: -50.811 flat angles P-C4'-P energy: -58.717 tors. eta vs tors. theta energy: -31.059 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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -292.315497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.315497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.315497 (E_RNA) where: Base-Base interactions energy: -20.284 where: short stacking energy: -20.284 Base-Backbone interact. energy: -0.000 local terms energy: -272.031748 where: bonds (distance) C4'-P energy: -67.895 bonds (distance) P-C4' energy: -63.514 flat angles C4'-P-C4' energy: -50.811 flat angles P-C4'-P energy: -58.754 tors. eta vs tors. theta energy: -31.059 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: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -292.315260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.315260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.315260 (E_RNA) where: Base-Base interactions energy: -20.283 where: short stacking energy: -20.283 Base-Backbone interact. energy: -0.000 local terms energy: -272.031748 where: bonds (distance) C4'-P energy: -67.895 bonds (distance) P-C4' energy: -63.514 flat angles C4'-P-C4' energy: -50.811 flat angles P-C4'-P energy: -58.754 tors. eta vs tors. theta energy: -31.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -292.315037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.315037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.315037 (E_RNA) where: Base-Base interactions energy: -20.283 where: short stacking energy: -20.283 Base-Backbone interact. energy: -0.000 local terms energy: -272.031748 where: bonds (distance) C4'-P energy: -67.895 bonds (distance) P-C4' energy: -63.514 flat angles C4'-P-C4' energy: -50.811 flat angles P-C4'-P energy: -58.754 tors. eta vs tors. theta energy: -31.059 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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -400.066447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.066447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.066447 (E_RNA) where: Base-Base interactions energy: -199.226 where: short stacking energy: -164.814 Base-Backbone interact. energy: 0.544 local terms energy: -201.384882 where: bonds (distance) C4'-P energy: -44.636 bonds (distance) P-C4' energy: -44.502 flat angles C4'-P-C4' energy: -45.997 flat angles P-C4'-P energy: -28.644 tors. eta vs tors. theta energy: -37.605 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: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -385.679215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.679215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.679215 (E_RNA) where: Base-Base interactions energy: -182.133 where: short stacking energy: -181.015 Base-Backbone interact. energy: -0.158 local terms energy: -203.388247 where: bonds (distance) C4'-P energy: -44.948 bonds (distance) P-C4' energy: -38.634 flat angles C4'-P-C4' energy: -46.851 flat angles P-C4'-P energy: -29.871 tors. eta vs tors. theta energy: -43.085 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: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -392.985216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.985216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.985216 (E_RNA) where: Base-Base interactions energy: -200.990 where: short stacking energy: -151.882 Base-Backbone interact. energy: -3.862 local terms energy: -188.133611 where: bonds (distance) C4'-P energy: -52.612 bonds (distance) P-C4' energy: -36.126 flat angles C4'-P-C4' energy: -43.175 flat angles P-C4'-P energy: -31.921 tors. eta vs tors. theta energy: -24.300 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: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -378.310557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.310557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.310557 (E_RNA) where: Base-Base interactions energy: -188.838 where: short stacking energy: -127.817 Base-Backbone interact. energy: 0.744 local terms energy: -190.216886 where: bonds (distance) C4'-P energy: -50.381 bonds (distance) P-C4' energy: -50.246 flat angles C4'-P-C4' energy: -37.755 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -32.629 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: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -293.709593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.709593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.709593 (E_RNA) where: Base-Base interactions energy: -129.422 where: short stacking energy: -119.463 Base-Backbone interact. energy: -0.572 local terms energy: -163.715728 where: bonds (distance) C4'-P energy: -30.721 bonds (distance) P-C4' energy: -47.071 flat angles C4'-P-C4' energy: -44.560 flat angles P-C4'-P energy: -27.795 tors. eta vs tors. theta energy: -13.568 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: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -300.432373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.432373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.432373 (E_RNA) where: Base-Base interactions energy: -151.169 where: short stacking energy: -94.272 Base-Backbone interact. energy: -2.347 local terms energy: -146.916156 where: bonds (distance) C4'-P energy: -40.940 bonds (distance) P-C4' energy: -42.005 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -13.730 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: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -274.353208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.353208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.353208 (E_RNA) where: Base-Base interactions energy: -116.637 where: short stacking energy: -80.328 Base-Backbone interact. energy: -0.394 local terms energy: -157.322143 where: bonds (distance) C4'-P energy: -42.140 bonds (distance) P-C4' energy: -34.576 flat angles C4'-P-C4' energy: -41.095 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -12.420 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: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -254.968763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.968763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.968763 (E_RNA) where: Base-Base interactions energy: -104.997 where: short stacking energy: -78.293 Base-Backbone interact. energy: 0.477 local terms energy: -150.448750 where: bonds (distance) C4'-P energy: -40.279 bonds (distance) P-C4' energy: -43.104 flat angles C4'-P-C4' energy: -43.608 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -1.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -230.172952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.172952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.172952 (E_RNA) where: Base-Base interactions energy: -116.569 where: short stacking energy: -67.572 Base-Backbone interact. energy: 0.202 local terms energy: -113.805774 where: bonds (distance) C4'-P energy: -35.099 bonds (distance) P-C4' energy: -44.467 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: 7.161 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: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -206.889493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.889493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.889493 (E_RNA) where: Base-Base interactions energy: -88.154 where: short stacking energy: -84.026 Base-Backbone interact. energy: 1.211 local terms energy: -119.946836 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -44.281 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -29.544 tors. eta vs tors. theta energy: 0.882 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: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -435.288238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.288238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.288238 (E_RNA) where: Base-Base interactions energy: -221.234 where: short stacking energy: -173.337 Base-Backbone interact. energy: -0.104 local terms energy: -213.950104 where: bonds (distance) C4'-P energy: -42.262 bonds (distance) P-C4' energy: -46.412 flat angles C4'-P-C4' energy: -46.025 flat angles P-C4'-P energy: -35.480 tors. eta vs tors. theta energy: -43.771 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: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -417.891356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.891356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.891356 (E_RNA) where: Base-Base interactions energy: -217.940 where: short stacking energy: -174.771 Base-Backbone interact. energy: -1.209 local terms energy: -198.741545 where: bonds (distance) C4'-P energy: -38.785 bonds (distance) P-C4' energy: -43.937 flat angles C4'-P-C4' energy: -47.459 flat angles P-C4'-P energy: -32.768 tors. eta vs tors. theta energy: -35.792 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: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -534.555464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.555464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.555464 (E_RNA) where: Base-Base interactions energy: -338.430 where: short stacking energy: -175.013 Base-Backbone interact. energy: 0.221 local terms energy: -196.346985 where: bonds (distance) C4'-P energy: -47.824 bonds (distance) P-C4' energy: -42.176 flat angles C4'-P-C4' energy: -36.851 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -45.346 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: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -383.763759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.763759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.763759 (E_RNA) where: Base-Base interactions energy: -200.999 where: short stacking energy: -140.975 Base-Backbone interact. energy: 0.095 local terms energy: -182.860257 where: bonds (distance) C4'-P energy: -49.494 bonds (distance) P-C4' energy: -42.751 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -30.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -323.091645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.091645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.091645 (E_RNA) where: Base-Base interactions energy: -156.437 where: short stacking energy: -126.956 Base-Backbone interact. energy: 1.475 local terms energy: -168.129325 where: bonds (distance) C4'-P energy: -39.528 bonds (distance) P-C4' energy: -40.649 flat angles C4'-P-C4' energy: -40.017 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -24.543 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: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -328.943490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.943490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.943490 (E_RNA) where: Base-Base interactions energy: -172.166 where: short stacking energy: -118.012 Base-Backbone interact. energy: -1.529 local terms energy: -155.248454 where: bonds (distance) C4'-P energy: -35.400 bonds (distance) P-C4' energy: -46.018 flat angles C4'-P-C4' energy: -43.323 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -14.061 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: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -314.178888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.178888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.178888 (E_RNA) where: Base-Base interactions energy: -162.899 where: short stacking energy: -109.129 Base-Backbone interact. energy: -1.582 local terms energy: -149.697228 where: bonds (distance) C4'-P energy: -40.414 bonds (distance) P-C4' energy: -41.219 flat angles C4'-P-C4' energy: -36.266 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -9.910 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: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -281.189382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.189382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.189382 (E_RNA) where: Base-Base interactions energy: -127.610 where: short stacking energy: -66.829 Base-Backbone interact. energy: 0.842 local terms energy: -154.421745 where: bonds (distance) C4'-P energy: -41.437 bonds (distance) P-C4' energy: -44.227 flat angles C4'-P-C4' energy: -44.640 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: 3.122 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: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -220.634671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.634671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.634671 (E_RNA) where: Base-Base interactions energy: -76.943 where: short stacking energy: -68.206 Base-Backbone interact. energy: -0.487 local terms energy: -143.204209 where: bonds (distance) C4'-P energy: -44.489 bonds (distance) P-C4' energy: -37.439 flat angles C4'-P-C4' energy: -37.386 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -1.293 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: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -230.106372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.106372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.106372 (E_RNA) where: Base-Base interactions energy: -108.103 where: short stacking energy: -71.744 Base-Backbone interact. energy: -2.235 local terms energy: -119.768662 where: bonds (distance) C4'-P energy: -32.431 bonds (distance) P-C4' energy: -42.804 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: 3.099 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: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -441.193472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.193472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.193472 (E_RNA) where: Base-Base interactions energy: -232.486 where: short stacking energy: -161.345 Base-Backbone interact. energy: 0.027 local terms energy: -208.735020 where: bonds (distance) C4'-P energy: -39.400 bonds (distance) P-C4' energy: -50.289 flat angles C4'-P-C4' energy: -49.613 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -42.554 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: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -559.245570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.245570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.245570 (E_RNA) where: Base-Base interactions energy: -354.465 where: short stacking energy: -179.091 Base-Backbone interact. energy: -0.107 local terms energy: -204.673757 where: bonds (distance) C4'-P energy: -42.394 bonds (distance) P-C4' energy: -49.924 flat angles C4'-P-C4' energy: -38.808 flat angles P-C4'-P energy: -32.525 tors. eta vs tors. theta energy: -41.022 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: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -373.724548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.724548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.724548 (E_RNA) where: Base-Base interactions energy: -187.291 where: short stacking energy: -150.858 Base-Backbone interact. energy: -1.631 local terms energy: -184.802112 where: bonds (distance) C4'-P energy: -40.605 bonds (distance) P-C4' energy: -35.920 flat angles C4'-P-C4' energy: -46.550 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -35.839 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: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -365.546924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.546924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.546924 (E_RNA) where: Base-Base interactions energy: -177.970 where: short stacking energy: -111.836 Base-Backbone interact. energy: -0.559 local terms energy: -187.017276 where: bonds (distance) C4'-P energy: -45.535 bonds (distance) P-C4' energy: -50.705 flat angles C4'-P-C4' energy: -43.455 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -21.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -317.276246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.276246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.276246 (E_RNA) where: Base-Base interactions energy: -144.236 where: short stacking energy: -90.445 Base-Backbone interact. energy: -0.153 local terms energy: -172.887630 where: bonds (distance) C4'-P energy: -51.056 bonds (distance) P-C4' energy: -45.033 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -30.707 tors. eta vs tors. theta energy: -12.208 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: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -332.929145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.929145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.929145 (E_RNA) where: Base-Base interactions energy: -166.924 where: short stacking energy: -110.534 Base-Backbone interact. energy: -1.051 local terms energy: -164.953942 where: bonds (distance) C4'-P energy: -47.092 bonds (distance) P-C4' energy: -45.643 flat angles C4'-P-C4' energy: -38.726 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -16.890 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: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -283.973977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.973977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.973977 (E_RNA) where: Base-Base interactions energy: -127.729 where: short stacking energy: -83.144 Base-Backbone interact. energy: -0.628 local terms energy: -155.617048 where: bonds (distance) C4'-P energy: -37.699 bonds (distance) P-C4' energy: -39.754 flat angles C4'-P-C4' energy: -41.899 flat angles P-C4'-P energy: -29.884 tors. eta vs tors. theta energy: -6.381 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: 8, replica: 6 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -318.115052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.115052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.115052 (E_RNA) where: Base-Base interactions energy: -173.401 where: short stacking energy: -93.411 Base-Backbone interact. energy: -0.295 local terms energy: -144.419739 where: bonds (distance) C4'-P energy: -35.389 bonds (distance) P-C4' energy: -38.717 flat angles C4'-P-C4' energy: -44.186 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -3.949 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: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -226.373605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.373605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.373605 (E_RNA) where: Base-Base interactions energy: -76.770 where: short stacking energy: -63.958 Base-Backbone interact. energy: -0.125 local terms energy: -149.478299 where: bonds (distance) C4'-P energy: -44.672 bonds (distance) P-C4' energy: -39.506 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -26.105 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: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -234.484331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.484331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.484331 (E_RNA) where: Base-Base interactions energy: -118.386 where: short stacking energy: -84.353 Base-Backbone interact. energy: 1.857 local terms energy: -117.955608 where: bonds (distance) C4'-P energy: -40.676 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: 1.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -601.406127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.406127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.406127 (E_RNA) where: Base-Base interactions energy: -386.547 where: short stacking energy: -188.727 Base-Backbone interact. energy: -2.984 local terms energy: -211.874875 where: bonds (distance) C4'-P energy: -46.624 bonds (distance) P-C4' energy: -45.784 flat angles C4'-P-C4' energy: -44.765 flat angles P-C4'-P energy: -34.146 tors. eta vs tors. theta energy: -40.555 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: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -429.772050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.772050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.772050 (E_RNA) where: Base-Base interactions energy: -232.340 where: short stacking energy: -133.524 Base-Backbone interact. energy: -1.122 local terms energy: -196.309794 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -49.259 flat angles C4'-P-C4' energy: -53.066 flat angles P-C4'-P energy: -34.333 tors. eta vs tors. theta energy: -29.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -396.270104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.270104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.270104 (E_RNA) where: Base-Base interactions energy: -220.865 where: short stacking energy: -154.651 Base-Backbone interact. energy: -0.478 local terms energy: -174.926801 where: bonds (distance) C4'-P energy: -38.266 bonds (distance) P-C4' energy: -45.734 flat angles C4'-P-C4' energy: -43.207 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -29.341 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: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -353.659922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.659922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.659922 (E_RNA) where: Base-Base interactions energy: -181.066 where: short stacking energy: -131.197 Base-Backbone interact. energy: -2.038 local terms energy: -170.556025 where: bonds (distance) C4'-P energy: -42.509 bonds (distance) P-C4' energy: -37.787 flat angles C4'-P-C4' energy: -40.721 flat angles P-C4'-P energy: -33.373 tors. eta vs tors. theta energy: -16.166 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: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -360.159398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.159398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.159398 (E_RNA) where: Base-Base interactions energy: -181.921 where: short stacking energy: -127.816 Base-Backbone interact. energy: -1.831 local terms energy: -176.407795 where: bonds (distance) C4'-P energy: -39.202 bonds (distance) P-C4' energy: -40.655 flat angles C4'-P-C4' energy: -40.223 flat angles P-C4'-P energy: -31.386 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: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -320.294302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.294302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.294302 (E_RNA) where: Base-Base interactions energy: -145.870 where: short stacking energy: -131.689 Base-Backbone interact. energy: 0.128 local terms energy: -174.551930 where: bonds (distance) C4'-P energy: -36.405 bonds (distance) P-C4' energy: -53.173 flat angles C4'-P-C4' energy: -40.794 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -18.030 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: 7, replica: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -291.936551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.936551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.936551 (E_RNA) where: Base-Base interactions energy: -156.845 where: short stacking energy: -87.567 Base-Backbone interact. energy: 2.370 local terms energy: -137.462056 where: bonds (distance) C4'-P energy: -42.991 bonds (distance) P-C4' energy: -39.266 flat angles C4'-P-C4' energy: -38.961 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: 1.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -263.431310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.431310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.431310 (E_RNA) where: Base-Base interactions energy: -123.747 where: short stacking energy: -83.688 Base-Backbone interact. energy: -0.987 local terms energy: -138.697466 where: bonds (distance) C4'-P energy: -40.604 bonds (distance) P-C4' energy: -36.329 flat angles C4'-P-C4' energy: -38.018 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -3.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -339.757214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.757214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.757214 (E_RNA) where: Base-Base interactions energy: -183.833 where: short stacking energy: -107.097 Base-Backbone interact. energy: -0.605 local terms energy: -155.318977 where: bonds (distance) C4'-P energy: -34.350 bonds (distance) P-C4' energy: -39.962 flat angles C4'-P-C4' energy: -35.434 flat angles P-C4'-P energy: -29.220 tors. eta vs tors. theta energy: -16.352 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: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -247.640718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.640718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.640718 (E_RNA) where: Base-Base interactions energy: -126.572 where: short stacking energy: -69.826 Base-Backbone interact. energy: 11.243 local terms energy: -132.312053 where: bonds (distance) C4'-P energy: -33.421 bonds (distance) P-C4' energy: -37.921 flat angles C4'-P-C4' energy: -39.583 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -0.895 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: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -606.532113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.532113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.532113 (E_RNA) where: Base-Base interactions energy: -380.827 where: short stacking energy: -190.693 Base-Backbone interact. energy: -1.363 local terms energy: -224.341860 where: bonds (distance) C4'-P energy: -41.205 bonds (distance) P-C4' energy: -48.869 flat angles C4'-P-C4' energy: -53.655 flat angles P-C4'-P energy: -33.014 tors. eta vs tors. theta energy: -47.599 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: 2, replica: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -429.764987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.764987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.764987 (E_RNA) where: Base-Base interactions energy: -236.400 where: short stacking energy: -136.037 Base-Backbone interact. energy: 0.156 local terms energy: -193.520728 where: bonds (distance) C4'-P energy: -43.069 bonds (distance) P-C4' energy: -48.342 flat angles C4'-P-C4' energy: -44.459 flat angles P-C4'-P energy: -35.218 tors. eta vs tors. theta energy: -22.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -438.789572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.789572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.789572 (E_RNA) where: Base-Base interactions energy: -251.731 where: short stacking energy: -160.387 Base-Backbone interact. energy: -0.636 local terms energy: -186.422226 where: bonds (distance) C4'-P energy: -45.387 bonds (distance) P-C4' energy: -44.759 flat angles C4'-P-C4' energy: -46.486 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -26.309 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: 7 Temperature: 1.050000 Total energy: -426.765609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.765609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.765609 (E_RNA) where: Base-Base interactions energy: -233.444 where: short stacking energy: -137.541 Base-Backbone interact. energy: -1.115 local terms energy: -192.206429 where: bonds (distance) C4'-P energy: -39.976 bonds (distance) P-C4' energy: -49.564 flat angles C4'-P-C4' energy: -43.568 flat angles P-C4'-P energy: -30.403 tors. eta vs tors. theta energy: -28.695 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: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -334.177634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.177634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.177634 (E_RNA) where: Base-Base interactions energy: -167.776 where: short stacking energy: -121.099 Base-Backbone interact. energy: -0.831 local terms energy: -165.570872 where: bonds (distance) C4'-P energy: -34.320 bonds (distance) P-C4' energy: -49.251 flat angles C4'-P-C4' energy: -43.235 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -20.647 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: 6, replica: 7 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -324.079252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.079252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.079252 (E_RNA) where: Base-Base interactions energy: -158.423 where: short stacking energy: -106.718 Base-Backbone interact. energy: 1.000 local terms energy: -166.657012 where: bonds (distance) C4'-P energy: -44.894 bonds (distance) P-C4' energy: -41.050 flat angles C4'-P-C4' energy: -42.218 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -12.165 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: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -287.403254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.403254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.403254 (E_RNA) where: Base-Base interactions energy: -127.848 where: short stacking energy: -88.009 Base-Backbone interact. energy: -1.604 local terms energy: -157.951603 where: bonds (distance) C4'-P energy: -44.934 bonds (distance) P-C4' energy: -42.832 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -10.250 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: 7 Temperature: 1.250000 Total energy: -344.572921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.572921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.572921 (E_RNA) where: Base-Base interactions energy: -200.922 where: short stacking energy: -117.808 Base-Backbone interact. energy: -0.837 local terms energy: -142.813586 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -38.735 flat angles C4'-P-C4' energy: -36.926 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -17.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -268.395935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.395935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.395935 (E_RNA) where: Base-Base interactions energy: -128.995 where: short stacking energy: -81.050 Base-Backbone interact. energy: 0.422 local terms energy: -139.822223 where: bonds (distance) C4'-P energy: -37.012 bonds (distance) P-C4' energy: -52.703 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: 1.651 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: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -214.331893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.331893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.331893 (E_RNA) where: Base-Base interactions energy: -93.309 where: short stacking energy: -70.713 Base-Backbone interact. energy: 2.859 local terms energy: -123.882460 where: bonds (distance) C4'-P energy: -38.130 bonds (distance) P-C4' energy: -35.204 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: 9.342 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: 1, replica: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -612.966663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.966663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.966663 (E_RNA) where: Base-Base interactions energy: -382.042 where: short stacking energy: -205.767 Base-Backbone interact. energy: -1.262 local terms energy: -229.662399 where: bonds (distance) C4'-P energy: -38.233 bonds (distance) P-C4' energy: -47.400 flat angles C4'-P-C4' energy: -50.448 flat angles P-C4'-P energy: -34.852 tors. eta vs tors. theta energy: -58.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -535.591530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.591530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.591530 (E_RNA) where: Base-Base interactions energy: -318.307 where: short stacking energy: -171.241 Base-Backbone interact. energy: -0.697 local terms energy: -216.587295 where: bonds (distance) C4'-P energy: -44.126 bonds (distance) P-C4' energy: -47.339 flat angles C4'-P-C4' energy: -50.520 flat angles P-C4'-P energy: -29.155 tors. eta vs tors. theta energy: -45.447 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: 3, replica: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -461.242891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.242891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.242891 (E_RNA) where: Base-Base interactions energy: -261.916 where: short stacking energy: -166.355 Base-Backbone interact. energy: -0.406 local terms energy: -198.921096 where: bonds (distance) C4'-P energy: -48.346 bonds (distance) P-C4' energy: -50.318 flat angles C4'-P-C4' energy: -37.604 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -44.504 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: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -427.257838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.257838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.257838 (E_RNA) where: Base-Base interactions energy: -239.809 where: short stacking energy: -132.211 Base-Backbone interact. energy: -0.768 local terms energy: -186.680136 where: bonds (distance) C4'-P energy: -43.035 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -45.970 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -28.512 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: 5, replica: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -360.712869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.712869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.712869 (E_RNA) where: Base-Base interactions energy: -196.170 where: short stacking energy: -123.271 Base-Backbone interact. energy: -0.142 local terms energy: -164.400914 where: bonds (distance) C4'-P energy: -34.704 bonds (distance) P-C4' energy: -47.980 flat angles C4'-P-C4' energy: -36.692 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -20.363 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: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -293.720779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.720779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.720779 (E_RNA) where: Base-Base interactions energy: -127.376 where: short stacking energy: -84.924 Base-Backbone interact. energy: -0.192 local terms energy: -166.152852 where: bonds (distance) C4'-P energy: -48.522 bonds (distance) P-C4' energy: -44.846 flat angles C4'-P-C4' energy: -40.702 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -6.456 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: 8 Temperature: 1.200000 Total energy: -316.440655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.440655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.440655 (E_RNA) where: Base-Base interactions energy: -150.120 where: short stacking energy: -93.650 Base-Backbone interact. energy: -1.249 local terms energy: -165.071429 where: bonds (distance) C4'-P energy: -38.970 bonds (distance) P-C4' energy: -42.426 flat angles C4'-P-C4' energy: -41.171 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -20.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -261.858406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.858406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.858406 (E_RNA) where: Base-Base interactions energy: -127.139 where: short stacking energy: -72.688 Base-Backbone interact. energy: -0.955 local terms energy: -133.764895 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -40.129 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -1.930 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: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -277.434618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.434618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.434618 (E_RNA) where: Base-Base interactions energy: -148.025 where: short stacking energy: -106.511 Base-Backbone interact. energy: 0.090 local terms energy: -129.499574 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -38.993 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -20.982 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: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -202.331857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.331857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.331857 (E_RNA) where: Base-Base interactions energy: -87.024 where: short stacking energy: -67.825 Base-Backbone interact. energy: -0.992 local terms energy: -114.316332 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -35.626 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: 8.606 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: 1, replica: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -592.811463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.811463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.811463 (E_RNA) where: Base-Base interactions energy: -366.113 where: short stacking energy: -186.913 Base-Backbone interact. energy: -1.766 local terms energy: -224.932757 where: bonds (distance) C4'-P energy: -39.631 bonds (distance) P-C4' energy: -41.506 flat angles C4'-P-C4' energy: -51.644 flat angles P-C4'-P energy: -37.671 tors. eta vs tors. theta energy: -54.480 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: 5 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -576.585459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.585459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.585459 (E_RNA) where: Base-Base interactions energy: -373.254 where: short stacking energy: -200.015 Base-Backbone interact. energy: -0.539 local terms energy: -202.792017 where: bonds (distance) C4'-P energy: -43.291 bonds (distance) P-C4' energy: -35.905 flat angles C4'-P-C4' energy: -39.603 flat angles P-C4'-P energy: -33.778 tors. eta vs tors. theta energy: -50.214 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: 3, replica: 9 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -480.060292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.060292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.060292 (E_RNA) where: Base-Base interactions energy: -284.480 where: short stacking energy: -151.430 Base-Backbone interact. energy: -0.704 local terms energy: -194.876647 where: bonds (distance) C4'-P energy: -39.278 bonds (distance) P-C4' energy: -39.845 flat angles C4'-P-C4' energy: -47.700 flat angles P-C4'-P energy: -31.275 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: 4, replica: 2 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -434.506526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.506526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.506526 (E_RNA) where: Base-Base interactions energy: -261.768 where: short stacking energy: -138.582 Base-Backbone interact. energy: -1.207 local terms energy: -171.532204 where: bonds (distance) C4'-P energy: -33.748 bonds (distance) P-C4' energy: -39.030 flat angles C4'-P-C4' energy: -37.226 flat angles P-C4'-P energy: -28.047 tors. eta vs tors. theta energy: -33.480 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: 7 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -409.973261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.973261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.973261 (E_RNA) where: Base-Base interactions energy: -232.679 where: short stacking energy: -148.632 Base-Backbone interact. energy: 0.750 local terms energy: -178.044380 where: bonds (distance) C4'-P energy: -38.383 bonds (distance) P-C4' energy: -40.587 flat angles C4'-P-C4' energy: -45.303 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -28.665 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: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -373.809124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.809124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.809124 (E_RNA) where: Base-Base interactions energy: -189.917 where: short stacking energy: -121.996 Base-Backbone interact. energy: -0.608 local terms energy: -183.283898 where: bonds (distance) C4'-P energy: -42.617 bonds (distance) P-C4' energy: -44.239 flat angles C4'-P-C4' energy: -38.334 flat angles P-C4'-P energy: -33.695 tors. eta vs tors. theta energy: -24.399 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: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -320.026939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.026939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.026939 (E_RNA) where: Base-Base interactions energy: -142.111 where: short stacking energy: -84.389 Base-Backbone interact. energy: 1.835 local terms energy: -179.751190 where: bonds (distance) C4'-P energy: -47.144 bonds (distance) P-C4' energy: -47.640 flat angles C4'-P-C4' energy: -46.993 flat angles P-C4'-P energy: -27.968 tors. eta vs tors. theta energy: -10.007 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: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -295.182723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.182723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.182723 (E_RNA) where: Base-Base interactions energy: -144.333 where: short stacking energy: -101.193 Base-Backbone interact. energy: -0.488 local terms energy: -150.361476 where: bonds (distance) C4'-P energy: -37.127 bonds (distance) P-C4' energy: -37.743 flat angles C4'-P-C4' energy: -41.491 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -17.391 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: 3 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -239.572200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.572200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.572200 (E_RNA) where: Base-Base interactions energy: -111.849 where: short stacking energy: -69.067 Base-Backbone interact. energy: 0.102 local terms energy: -127.825085 where: bonds (distance) C4'-P energy: -36.703 bonds (distance) P-C4' energy: -46.879 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: 4.864 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: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -215.975888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.975888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.975888 (E_RNA) where: Base-Base interactions energy: -90.921 where: short stacking energy: -76.802 Base-Backbone interact. energy: -0.754 local terms energy: -124.300825 where: bonds (distance) C4'-P energy: -32.087 bonds (distance) P-C4' energy: -34.865 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: 0.680 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: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -614.485114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.485114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.485114 (E_RNA) where: Base-Base interactions energy: -384.046 where: short stacking energy: -211.479 Base-Backbone interact. energy: -0.299 local terms energy: -230.139329 where: bonds (distance) C4'-P energy: -41.981 bonds (distance) P-C4' energy: -53.259 flat angles C4'-P-C4' energy: -49.208 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -59.630 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: 2, replica: 4 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -607.328291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.328291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.328291 (E_RNA) where: Base-Base interactions energy: -388.093 where: short stacking energy: -198.591 Base-Backbone interact. energy: -3.202 local terms energy: -216.032660 where: bonds (distance) C4'-P energy: -41.608 bonds (distance) P-C4' energy: -45.225 flat angles C4'-P-C4' energy: -48.193 flat angles P-C4'-P energy: -31.887 tors. eta vs tors. theta energy: -49.120 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: 9 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -515.767725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.767725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.767725 (E_RNA) where: Base-Base interactions energy: -319.932 where: short stacking energy: -182.423 Base-Backbone interact. energy: -0.434 local terms energy: -195.401942 where: bonds (distance) C4'-P energy: -35.087 bonds (distance) P-C4' energy: -48.004 flat angles C4'-P-C4' energy: -49.066 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -40.236 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: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -421.971478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.971478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.971478 (E_RNA) where: Base-Base interactions energy: -241.893 where: short stacking energy: -129.564 Base-Backbone interact. energy: -0.022 local terms energy: -180.056162 where: bonds (distance) C4'-P energy: -38.218 bonds (distance) P-C4' energy: -42.332 flat angles C4'-P-C4' energy: -49.350 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -29.787 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: 5, replica: 10 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -426.559514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.559514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.559514 (E_RNA) where: Base-Base interactions energy: -237.001 where: short stacking energy: -152.153 Base-Backbone interact. energy: -1.605 local terms energy: -187.953765 where: bonds (distance) C4'-P energy: -38.280 bonds (distance) P-C4' energy: -44.454 flat angles C4'-P-C4' energy: -50.904 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -30.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -391.456002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.456002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.456002 (E_RNA) where: Base-Base interactions energy: -211.883 where: short stacking energy: -126.464 Base-Backbone interact. energy: -1.896 local terms energy: -177.676292 where: bonds (distance) C4'-P energy: -38.329 bonds (distance) P-C4' energy: -51.508 flat angles C4'-P-C4' energy: -38.194 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -29.909 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: 7, replica: 1 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -335.037189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.037189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.037189 (E_RNA) where: Base-Base interactions energy: -164.481 where: short stacking energy: -112.851 Base-Backbone interact. energy: -0.925 local terms energy: -169.631985 where: bonds (distance) C4'-P energy: -36.426 bonds (distance) P-C4' energy: -48.016 flat angles C4'-P-C4' energy: -39.736 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -22.317 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: 6 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -292.913883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.913883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.913883 (E_RNA) where: Base-Base interactions energy: -147.326 where: short stacking energy: -94.554 Base-Backbone interact. energy: -1.704 local terms energy: -143.883937 where: bonds (distance) C4'-P energy: -36.878 bonds (distance) P-C4' energy: -32.300 flat angles C4'-P-C4' energy: -35.801 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -11.840 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: 3 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -208.170670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.170670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.170670 (E_RNA) where: Base-Base interactions energy: -75.678 where: short stacking energy: -61.556 Base-Backbone interact. energy: 2.356 local terms energy: -134.848266 where: bonds (distance) C4'-P energy: -31.947 bonds (distance) P-C4' energy: -38.141 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -6.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -213.782880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.782880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.782880 (E_RNA) where: Base-Base interactions energy: -74.151 where: short stacking energy: -47.261 Base-Backbone interact. energy: -2.769 local terms energy: -136.862443 where: bonds (distance) C4'-P energy: -36.448 bonds (distance) P-C4' energy: -49.835 flat angles C4'-P-C4' energy: -35.230 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: 10.011 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: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -586.861938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.861938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.861938 (E_RNA) where: Base-Base interactions energy: -375.514 where: short stacking energy: -171.410 Base-Backbone interact. energy: -1.998 local terms energy: -209.350117 where: bonds (distance) C4'-P energy: -50.481 bonds (distance) P-C4' energy: -45.248 flat angles C4'-P-C4' energy: -43.861 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -43.978 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: 2, replica: 4 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -595.454884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.454884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.454884 (E_RNA) where: Base-Base interactions energy: -379.266 where: short stacking energy: -188.338 Base-Backbone interact. energy: 0.048 local terms energy: -216.236572 where: bonds (distance) C4'-P energy: -43.719 bonds (distance) P-C4' energy: -42.912 flat angles C4'-P-C4' energy: -52.869 flat angles P-C4'-P energy: -29.196 tors. eta vs tors. theta energy: -47.541 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: 9 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -489.764092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.764092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.764092 (E_RNA) where: Base-Base interactions energy: -292.645 where: short stacking energy: -169.820 Base-Backbone interact. energy: -0.400 local terms energy: -196.719380 where: bonds (distance) C4'-P energy: -40.725 bonds (distance) P-C4' energy: -39.606 flat angles C4'-P-C4' energy: -44.095 flat angles P-C4'-P energy: -32.406 tors. eta vs tors. theta energy: -39.889 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: 4, replica: 2 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -463.422226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.422226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.422226 (E_RNA) where: Base-Base interactions energy: -303.708 where: short stacking energy: -154.796 Base-Backbone interact. energy: -0.890 local terms energy: -158.823887 where: bonds (distance) C4'-P energy: -39.570 bonds (distance) P-C4' energy: -38.726 flat angles C4'-P-C4' energy: -41.780 flat angles P-C4'-P energy: -5.302 tors. eta vs tors. theta energy: -33.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -427.054116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.054116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.054116 (E_RNA) where: Base-Base interactions energy: -244.731 where: short stacking energy: -157.362 Base-Backbone interact. energy: -2.881 local terms energy: -179.442444 where: bonds (distance) C4'-P energy: -35.319 bonds (distance) P-C4' energy: -46.121 flat angles C4'-P-C4' energy: -43.347 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -29.134 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: 1 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -320.943778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.943778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.943778 (E_RNA) where: Base-Base interactions energy: -153.571 where: short stacking energy: -97.552 Base-Backbone interact. energy: -0.773 local terms energy: -166.599471 where: bonds (distance) C4'-P energy: -38.581 bonds (distance) P-C4' energy: -43.739 flat angles C4'-P-C4' energy: -40.903 flat angles P-C4'-P energy: -30.504 tors. eta vs tors. theta energy: -12.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -359.506419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.506419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.506419 (E_RNA) where: Base-Base interactions energy: -196.980 where: short stacking energy: -122.825 Base-Backbone interact. energy: -0.559 local terms energy: -161.966878 where: bonds (distance) C4'-P energy: -41.136 bonds (distance) P-C4' energy: -34.589 flat angles C4'-P-C4' energy: -44.677 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -19.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -320.716653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.716653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.716653 (E_RNA) where: Base-Base interactions energy: -173.657 where: short stacking energy: -96.396 Base-Backbone interact. energy: -3.509 local terms energy: -143.550146 where: bonds (distance) C4'-P energy: -46.121 bonds (distance) P-C4' energy: -36.626 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -9.288 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: 9, replica: 3 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -229.079432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.079432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.079432 (E_RNA) where: Base-Base interactions energy: -84.344 where: short stacking energy: -83.361 Base-Backbone interact. energy: -1.729 local terms energy: -143.006412 where: bonds (distance) C4'-P energy: -36.828 bonds (distance) P-C4' energy: -38.098 flat angles C4'-P-C4' energy: -41.120 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -3.991 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: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -204.057617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.057617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.057617 (E_RNA) where: Base-Base interactions energy: -85.253 where: short stacking energy: -82.676 Base-Backbone interact. energy: -3.038 local terms energy: -115.766417 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -44.955 flat angles C4'-P-C4' energy: -20.015 flat angles P-C4'-P energy: -21.377 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: 1, replica: 4 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -592.535568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.535568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.535568 (E_RNA) where: Base-Base interactions energy: -384.630 where: short stacking energy: -186.573 Base-Backbone interact. energy: -1.396 local terms energy: -206.510179 where: bonds (distance) C4'-P energy: -44.136 bonds (distance) P-C4' energy: -42.319 flat angles C4'-P-C4' energy: -42.199 flat angles P-C4'-P energy: -32.478 tors. eta vs tors. theta energy: -45.377 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: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -596.630319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.630319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.630319 (E_RNA) where: Base-Base interactions energy: -385.721 where: short stacking energy: -195.970 Base-Backbone interact. energy: -1.031 local terms energy: -209.878091 where: bonds (distance) C4'-P energy: -47.359 bonds (distance) P-C4' energy: -43.156 flat angles C4'-P-C4' energy: -39.791 flat angles P-C4'-P energy: -30.464 tors. eta vs tors. theta energy: -49.108 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: 3, replica: 9 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -476.909272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.909272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.909272 (E_RNA) where: Base-Base interactions energy: -275.538 where: short stacking energy: -156.535 Base-Backbone interact. energy: 0.019 local terms energy: -201.390244 where: bonds (distance) C4'-P energy: -45.270 bonds (distance) P-C4' energy: -50.760 flat angles C4'-P-C4' energy: -44.949 flat angles P-C4'-P energy: -33.638 tors. eta vs tors. theta energy: -26.773 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: 4, replica: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -461.147656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.147656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.147656 (E_RNA) where: Base-Base interactions energy: -270.644 where: short stacking energy: -136.922 Base-Backbone interact. energy: -1.163 local terms energy: -189.341136 where: bonds (distance) C4'-P energy: -39.861 bonds (distance) P-C4' energy: -49.480 flat angles C4'-P-C4' energy: -39.239 flat angles P-C4'-P energy: -33.303 tors. eta vs tors. theta energy: -27.458 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: 5, replica: 10 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -452.869586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.869586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.869586 (E_RNA) where: Base-Base interactions energy: -270.289 where: short stacking energy: -169.200 Base-Backbone interact. energy: -1.193 local terms energy: -181.387965 where: bonds (distance) C4'-P energy: -38.538 bonds (distance) P-C4' energy: -42.196 flat angles C4'-P-C4' energy: -34.868 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -39.510 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: 1 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -314.148458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.148458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.148458 (E_RNA) where: Base-Base interactions energy: -154.465 where: short stacking energy: -104.858 Base-Backbone interact. energy: 1.602 local terms energy: -161.285304 where: bonds (distance) C4'-P energy: -31.661 bonds (distance) P-C4' energy: -44.592 flat angles C4'-P-C4' energy: -45.328 flat angles P-C4'-P energy: -34.479 tors. eta vs tors. theta energy: -5.225 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: 7, replica: 6 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -349.546762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.546762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.546762 (E_RNA) where: Base-Base interactions energy: -191.715 where: short stacking energy: -94.667 Base-Backbone interact. energy: 0.972 local terms energy: -158.803571 where: bonds (distance) C4'-P energy: -38.119 bonds (distance) P-C4' energy: -34.398 flat angles C4'-P-C4' energy: -44.911 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -18.624 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: 8, replica: 7 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -373.957505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.957505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.957505 (E_RNA) where: Base-Base interactions energy: -213.563 where: short stacking energy: -118.423 Base-Backbone interact. energy: -0.830 local terms energy: -159.564885 where: bonds (distance) C4'-P energy: -34.302 bonds (distance) P-C4' energy: -37.111 flat angles C4'-P-C4' energy: -38.524 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -23.761 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: 9, replica: 3 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -214.173499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.173499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.173499 (E_RNA) where: Base-Base interactions energy: -74.907 where: short stacking energy: -69.266 Base-Backbone interact. energy: -0.609 local terms energy: -138.657763 where: bonds (distance) C4'-P energy: -40.750 bonds (distance) P-C4' energy: -35.908 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -8.556 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: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -215.518102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.518102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.518102 (E_RNA) where: Base-Base interactions energy: -79.795 where: short stacking energy: -78.019 Base-Backbone interact. energy: 0.865 local terms energy: -136.588428 where: bonds (distance) C4'-P energy: -38.623 bonds (distance) P-C4' energy: -41.071 flat angles C4'-P-C4' energy: -42.498 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: 2.092 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: 4 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -612.292042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.292042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.292042 (E_RNA) where: Base-Base interactions energy: -393.659 where: short stacking energy: -184.685 Base-Backbone interact. energy: -1.348 local terms energy: -217.285312 where: bonds (distance) C4'-P energy: -45.179 bonds (distance) P-C4' energy: -51.875 flat angles C4'-P-C4' energy: -43.070 flat angles P-C4'-P energy: -29.341 tors. eta vs tors. theta energy: -47.820 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: 2, replica: 5 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -596.280521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.280521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.280521 (E_RNA) where: Base-Base interactions energy: -372.514 where: short stacking energy: -190.599 Base-Backbone interact. energy: 0.844 local terms energy: -224.610520 where: bonds (distance) C4'-P energy: -39.963 bonds (distance) P-C4' energy: -46.342 flat angles C4'-P-C4' energy: -52.723 flat angles P-C4'-P energy: -35.882 tors. eta vs tors. theta energy: -49.701 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: 9 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -493.454685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.454685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.454685 (E_RNA) where: Base-Base interactions energy: -294.284 where: short stacking energy: -178.346 Base-Backbone interact. energy: -2.106 local terms energy: -197.064650 where: bonds (distance) C4'-P energy: -42.937 bonds (distance) P-C4' energy: -36.429 flat angles C4'-P-C4' energy: -50.038 flat angles P-C4'-P energy: -33.085 tors. eta vs tors. theta energy: -34.576 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: 4, replica: 2 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -476.505099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.505099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.505099 (E_RNA) where: Base-Base interactions energy: -283.220 where: short stacking energy: -162.064 Base-Backbone interact. energy: -2.090 local terms energy: -191.195404 where: bonds (distance) C4'-P energy: -36.322 bonds (distance) P-C4' energy: -46.830 flat angles C4'-P-C4' energy: -41.550 flat angles P-C4'-P energy: -29.524 tors. eta vs tors. theta energy: -36.970 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: 5, replica: 10 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -460.557644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.557644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.557644 (E_RNA) where: Base-Base interactions energy: -268.629 where: short stacking energy: -144.011 Base-Backbone interact. energy: -1.688 local terms energy: -190.240130 where: bonds (distance) C4'-P energy: -45.026 bonds (distance) P-C4' energy: -46.072 flat angles C4'-P-C4' energy: -47.744 flat angles P-C4'-P energy: -30.548 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: 6, replica: 1 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -341.012681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.012681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.012681 (E_RNA) where: Base-Base interactions energy: -166.724 where: short stacking energy: -115.814 Base-Backbone interact. energy: -0.402 local terms energy: -173.886972 where: bonds (distance) C4'-P energy: -40.402 bonds (distance) P-C4' energy: -39.603 flat angles C4'-P-C4' energy: -47.571 flat angles P-C4'-P energy: -29.792 tors. eta vs tors. theta energy: -16.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -289.738734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.738734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.738734 (E_RNA) where: Base-Base interactions energy: -133.107 where: short stacking energy: -78.932 Base-Backbone interact. energy: -1.466 local terms energy: -155.166268 where: bonds (distance) C4'-P energy: -39.146 bonds (distance) P-C4' energy: -38.883 flat angles C4'-P-C4' energy: -47.740 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -6.608 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: 7 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -370.981031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.981031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.981031 (E_RNA) where: Base-Base interactions energy: -208.597 where: short stacking energy: -116.757 Base-Backbone interact. energy: -0.519 local terms energy: -161.865118 where: bonds (distance) C4'-P energy: -32.667 bonds (distance) P-C4' energy: -34.451 flat angles C4'-P-C4' energy: -42.625 flat angles P-C4'-P energy: -28.925 tors. eta vs tors. theta energy: -23.197 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: 9, replica: 3 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -201.877037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.877037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.877037 (E_RNA) where: Base-Base interactions energy: -63.728 where: short stacking energy: -57.374 Base-Backbone interact. energy: -1.124 local terms energy: -137.024431 where: bonds (distance) C4'-P energy: -39.050 bonds (distance) P-C4' energy: -44.483 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: 0.502 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: 10, replica: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -194.689233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.689233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.689233 (E_RNA) where: Base-Base interactions energy: -77.019 where: short stacking energy: -63.525 Base-Backbone interact. energy: -1.017 local terms energy: -116.652887 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -35.727 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -28.242 tors. eta vs tors. theta energy: -1.836 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: 1, replica: 4 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -638.930756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.930756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.930756 (E_RNA) where: Base-Base interactions energy: -408.520 where: short stacking energy: -179.386 Base-Backbone interact. energy: -1.919 local terms energy: -228.491968 where: bonds (distance) C4'-P energy: -44.914 bonds (distance) P-C4' energy: -48.350 flat angles C4'-P-C4' energy: -50.367 flat angles P-C4'-P energy: -35.382 tors. eta vs tors. theta energy: -49.480 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: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -610.946871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.946871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.946871 (E_RNA) where: Base-Base interactions energy: -400.103 where: short stacking energy: -199.423 Base-Backbone interact. energy: -0.229 local terms energy: -210.615339 where: bonds (distance) C4'-P energy: -38.846 bonds (distance) P-C4' energy: -41.404 flat angles C4'-P-C4' energy: -43.907 flat angles P-C4'-P energy: -36.037 tors. eta vs tors. theta energy: -50.421 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: 2 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -529.462963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.462963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.462963 (E_RNA) where: Base-Base interactions energy: -331.393 where: short stacking energy: -169.667 Base-Backbone interact. energy: -1.479 local terms energy: -196.591185 where: bonds (distance) C4'-P energy: -39.628 bonds (distance) P-C4' energy: -42.866 flat angles C4'-P-C4' energy: -48.795 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -38.939 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: 4, replica: 9 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -499.625829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.625829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.625829 (E_RNA) where: Base-Base interactions energy: -313.980 where: short stacking energy: -168.954 Base-Backbone interact. energy: -0.298 local terms energy: -185.348474 where: bonds (distance) C4'-P energy: -42.707 bonds (distance) P-C4' energy: -37.063 flat angles C4'-P-C4' energy: -44.013 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -39.637 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: 5, replica: 10 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -452.347710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.347710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.347710 (E_RNA) where: Base-Base interactions energy: -268.464 where: short stacking energy: -156.853 Base-Backbone interact. energy: 0.634 local terms energy: -184.517815 where: bonds (distance) C4'-P energy: -41.993 bonds (distance) P-C4' energy: -41.892 flat angles C4'-P-C4' energy: -40.467 flat angles P-C4'-P energy: -32.753 tors. eta vs tors. theta energy: -27.414 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: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -338.948237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.948237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.948237 (E_RNA) where: Base-Base interactions energy: -180.237 where: short stacking energy: -112.821 Base-Backbone interact. energy: 0.090 local terms energy: -158.801902 where: bonds (distance) C4'-P energy: -39.448 bonds (distance) P-C4' energy: -40.297 flat angles C4'-P-C4' energy: -38.257 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -17.460 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: 7, replica: 7 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -375.390502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.390502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.390502 (E_RNA) where: Base-Base interactions energy: -216.137 where: short stacking energy: -127.457 Base-Backbone interact. energy: 1.160 local terms energy: -160.413204 where: bonds (distance) C4'-P energy: -40.482 bonds (distance) P-C4' energy: -37.752 flat angles C4'-P-C4' energy: -38.603 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -18.781 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: 8, replica: 6 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -285.047697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.047697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.047697 (E_RNA) where: Base-Base interactions energy: -151.177 where: short stacking energy: -86.464 Base-Backbone interact. energy: 0.260 local terms energy: -134.131553 where: bonds (distance) C4'-P energy: -36.179 bonds (distance) P-C4' energy: -36.075 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -12.533 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: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -215.518888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.518888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.518888 (E_RNA) where: Base-Base interactions energy: -87.396 where: short stacking energy: -75.766 Base-Backbone interact. energy: 0.190 local terms energy: -128.312960 where: bonds (distance) C4'-P energy: -38.770 bonds (distance) P-C4' energy: -32.718 flat angles C4'-P-C4' energy: -38.139 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: 0.497 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: 3 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -210.531793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.531793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.531793 (E_RNA) where: Base-Base interactions energy: -67.423 where: short stacking energy: -61.946 Base-Backbone interact. energy: 0.928 local terms energy: -144.036931 where: bonds (distance) C4'-P energy: -33.380 bonds (distance) P-C4' energy: -48.855 flat angles C4'-P-C4' energy: -37.203 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: 2.082 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: 4 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -632.546667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.546667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.546667 (E_RNA) where: Base-Base interactions energy: -395.576 where: short stacking energy: -201.440 Base-Backbone interact. energy: -1.382 local terms energy: -235.588555 where: bonds (distance) C4'-P energy: -46.802 bonds (distance) P-C4' energy: -44.354 flat angles C4'-P-C4' energy: -52.524 flat angles P-C4'-P energy: -41.297 tors. eta vs tors. theta energy: -50.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -621.236370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.236370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.236370 (E_RNA) where: Base-Base interactions energy: -412.935 where: short stacking energy: -189.265 Base-Backbone interact. energy: -1.740 local terms energy: -206.561834 where: bonds (distance) C4'-P energy: -36.325 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -48.297 flat angles P-C4'-P energy: -28.953 tors. eta vs tors. theta energy: -42.886 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: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -539.682860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.682860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.682860 (E_RNA) where: Base-Base interactions energy: -339.591 where: short stacking energy: -187.501 Base-Backbone interact. energy: -1.471 local terms energy: -198.620567 where: bonds (distance) C4'-P energy: -42.392 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -49.068 flat angles P-C4'-P energy: -28.388 tors. eta vs tors. theta energy: -51.898 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: 9 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -491.166163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.166163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.166163 (E_RNA) where: Base-Base interactions energy: -299.447 where: short stacking energy: -183.078 Base-Backbone interact. energy: -0.921 local terms energy: -190.797810 where: bonds (distance) C4'-P energy: -43.772 bonds (distance) P-C4' energy: -40.249 flat angles C4'-P-C4' energy: -47.639 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -32.334 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: 5, replica: 10 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -428.417476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.417476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.417476 (E_RNA) where: Base-Base interactions energy: -258.999 where: short stacking energy: -139.293 Base-Backbone interact. energy: -0.941 local terms energy: -168.477998 where: bonds (distance) C4'-P energy: -30.208 bonds (distance) P-C4' energy: -41.070 flat angles C4'-P-C4' energy: -44.617 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -25.715 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: 7 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -418.051447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.051447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.051447 (E_RNA) where: Base-Base interactions energy: -265.456 where: short stacking energy: -122.630 Base-Backbone interact. energy: -0.847 local terms energy: -151.748174 where: bonds (distance) C4'-P energy: -37.601 bonds (distance) P-C4' energy: -41.615 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -20.568 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: 7, replica: 1 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -368.655871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.655871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.655871 (E_RNA) where: Base-Base interactions energy: -217.828 where: short stacking energy: -123.772 Base-Backbone interact. energy: 0.022 local terms energy: -150.849695 where: bonds (distance) C4'-P energy: -39.534 bonds (distance) P-C4' energy: -36.836 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -23.208 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: 8, replica: 6 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -294.306749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.306749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.306749 (E_RNA) where: Base-Base interactions energy: -148.242 where: short stacking energy: -94.416 Base-Backbone interact. energy: -1.075 local terms energy: -144.989643 where: bonds (distance) C4'-P energy: -36.056 bonds (distance) P-C4' energy: -34.187 flat angles C4'-P-C4' energy: -42.090 flat angles P-C4'-P energy: -24.815 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: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -242.114652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.114652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.114652 (E_RNA) where: Base-Base interactions energy: -93.767 where: short stacking energy: -85.930 Base-Backbone interact. energy: -0.434 local terms energy: -147.914424 where: bonds (distance) C4'-P energy: -42.962 bonds (distance) P-C4' energy: -33.146 flat angles C4'-P-C4' energy: -36.999 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -13.869 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: 3 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -197.277812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.277812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.277812 (E_RNA) where: Base-Base interactions energy: -54.092 where: short stacking energy: -51.558 Base-Backbone interact. energy: 0.213 local terms energy: -143.398778 where: bonds (distance) C4'-P energy: -41.491 bonds (distance) P-C4' energy: -48.860 flat angles C4'-P-C4' energy: -42.662 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: 5.885 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: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -648.581072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.581072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.581072 (E_RNA) where: Base-Base interactions energy: -421.427 where: short stacking energy: -210.968 Base-Backbone interact. energy: 0.056 local terms energy: -227.210116 where: bonds (distance) C4'-P energy: -38.812 bonds (distance) P-C4' energy: -46.837 flat angles C4'-P-C4' energy: -51.931 flat angles P-C4'-P energy: -37.032 tors. eta vs tors. theta energy: -52.599 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: 2, replica: 5 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -641.999876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.999876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.999876 (E_RNA) where: Base-Base interactions energy: -416.922 where: short stacking energy: -200.323 Base-Backbone interact. energy: -0.858 local terms energy: -224.219176 where: bonds (distance) C4'-P energy: -49.184 bonds (distance) P-C4' energy: -39.617 flat angles C4'-P-C4' energy: -45.688 flat angles P-C4'-P energy: -36.606 tors. eta vs tors. theta energy: -53.123 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: 3, replica: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -556.721800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.721800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.721800 (E_RNA) where: Base-Base interactions energy: -336.854 where: short stacking energy: -173.377 Base-Backbone interact. energy: -0.766 local terms energy: -219.101867 where: bonds (distance) C4'-P energy: -45.419 bonds (distance) P-C4' energy: -48.233 flat angles C4'-P-C4' energy: -49.654 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -47.210 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: 4, replica: 9 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -474.013324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.013324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.013324 (E_RNA) where: Base-Base interactions energy: -281.889 where: short stacking energy: -143.221 Base-Backbone interact. energy: -0.552 local terms energy: -191.572145 where: bonds (distance) C4'-P energy: -41.899 bonds (distance) P-C4' energy: -44.761 flat angles C4'-P-C4' energy: -42.782 flat angles P-C4'-P energy: -27.957 tors. eta vs tors. theta energy: -34.175 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: 5, replica: 7 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -449.978283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.978283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.978283 (E_RNA) where: Base-Base interactions energy: -263.356 where: short stacking energy: -153.323 Base-Backbone interact. energy: -0.735 local terms energy: -185.887036 where: bonds (distance) C4'-P energy: -39.122 bonds (distance) P-C4' energy: -47.954 flat angles C4'-P-C4' energy: -42.435 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -32.986 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: 6, replica: 10 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -412.390633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.390633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.390633 (E_RNA) where: Base-Base interactions energy: -250.849 where: short stacking energy: -131.399 Base-Backbone interact. energy: -1.131 local terms energy: -160.410366 where: bonds (distance) C4'-P energy: -28.323 bonds (distance) P-C4' energy: -42.202 flat angles C4'-P-C4' energy: -43.436 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -19.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -336.081021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.081021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.081021 (E_RNA) where: Base-Base interactions energy: -175.833 where: short stacking energy: -117.263 Base-Backbone interact. energy: -2.687 local terms energy: -157.560365 where: bonds (distance) C4'-P energy: -42.382 bonds (distance) P-C4' energy: -41.101 flat angles C4'-P-C4' energy: -41.179 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -16.983 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: 8, replica: 6 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -290.583778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.583778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.583778 (E_RNA) where: Base-Base interactions energy: -146.327 where: short stacking energy: -89.223 Base-Backbone interact. energy: 3.434 local terms energy: -147.690090 where: bonds (distance) C4'-P energy: -35.662 bonds (distance) P-C4' energy: -40.675 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -26.830 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: 9, replica: 8 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -231.447784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.447784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.447784 (E_RNA) where: Base-Base interactions energy: -103.095 where: short stacking energy: -67.856 Base-Backbone interact. energy: -1.824 local terms energy: -126.528406 where: bonds (distance) C4'-P energy: -43.931 bonds (distance) P-C4' energy: -53.518 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -9.295 tors. eta vs tors. theta energy: 9.356 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: 10, replica: 3 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -229.674024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.674024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.674024 (E_RNA) where: Base-Base interactions energy: -85.176 where: short stacking energy: -75.087 Base-Backbone interact. energy: -1.256 local terms energy: -143.242354 where: bonds (distance) C4'-P energy: -34.016 bonds (distance) P-C4' energy: -41.094 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -30.070 tors. eta vs tors. theta energy: -6.980 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: 1, replica: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -654.867214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.867214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.867214 (E_RNA) where: Base-Base interactions energy: -444.295 where: short stacking energy: -209.041 Base-Backbone interact. energy: -1.513 local terms energy: -209.058958 where: bonds (distance) C4'-P energy: -32.910 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -48.390 flat angles P-C4'-P energy: -39.751 tors. eta vs tors. theta energy: -49.539 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: 2, replica: 5 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -639.872545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.872545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.872545 (E_RNA) where: Base-Base interactions energy: -420.902 where: short stacking energy: -206.979 Base-Backbone interact. energy: -0.839 local terms energy: -218.131291 where: bonds (distance) C4'-P energy: -37.336 bonds (distance) P-C4' energy: -47.905 flat angles C4'-P-C4' energy: -47.813 flat angles P-C4'-P energy: -29.497 tors. eta vs tors. theta energy: -55.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -550.735301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.735301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.735301 (E_RNA) where: Base-Base interactions energy: -331.638 where: short stacking energy: -182.118 Base-Backbone interact. energy: -1.979 local terms energy: -217.118357 where: bonds (distance) C4'-P energy: -46.916 bonds (distance) P-C4' energy: -40.991 flat angles C4'-P-C4' energy: -53.696 flat angles P-C4'-P energy: -25.688 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: 4, replica: 7 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -494.267745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.267745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.267745 (E_RNA) where: Base-Base interactions energy: -280.109 where: short stacking energy: -173.169 Base-Backbone interact. energy: -0.827 local terms energy: -213.331817 where: bonds (distance) C4'-P energy: -42.822 bonds (distance) P-C4' energy: -40.258 flat angles C4'-P-C4' energy: -51.832 flat angles P-C4'-P energy: -30.945 tors. eta vs tors. theta energy: -47.476 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: 5, replica: 9 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -446.317567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.317567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.317567 (E_RNA) where: Base-Base interactions energy: -259.662 where: short stacking energy: -143.651 Base-Backbone interact. energy: 0.515 local terms energy: -187.169783 where: bonds (distance) C4'-P energy: -36.994 bonds (distance) P-C4' energy: -42.271 flat angles C4'-P-C4' energy: -42.572 flat angles P-C4'-P energy: -33.980 tors. eta vs tors. theta energy: -31.353 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: 6, replica: 10 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -421.902380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.902380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.902380 (E_RNA) where: Base-Base interactions energy: -241.896 where: short stacking energy: -125.635 Base-Backbone interact. energy: -1.035 local terms energy: -178.971643 where: bonds (distance) C4'-P energy: -36.718 bonds (distance) P-C4' energy: -41.719 flat angles C4'-P-C4' energy: -39.930 flat angles P-C4'-P energy: -35.308 tors. eta vs tors. theta energy: -25.297 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: 7, replica: 1 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -309.020461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.020461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.020461 (E_RNA) where: Base-Base interactions energy: -161.917 where: short stacking energy: -115.027 Base-Backbone interact. energy: 0.395 local terms energy: -147.498438 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -44.874 flat angles C4'-P-C4' energy: -37.968 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -14.693 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: 6 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -357.826189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.826189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.826189 (E_RNA) where: Base-Base interactions energy: -200.755 where: short stacking energy: -111.858 Base-Backbone interact. energy: -2.246 local terms energy: -154.825671 where: bonds (distance) C4'-P energy: -35.783 bonds (distance) P-C4' energy: -44.765 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -17.793 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: 9, replica: 8 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -231.481599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.481599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.481599 (E_RNA) where: Base-Base interactions energy: -89.855 where: short stacking energy: -83.187 Base-Backbone interact. energy: 1.819 local terms energy: -143.445811 where: bonds (distance) C4'-P energy: -32.678 bonds (distance) P-C4' energy: -43.217 flat angles C4'-P-C4' energy: -35.861 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -9.478 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: 10, replica: 3 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -230.056947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.056947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.056947 (E_RNA) where: Base-Base interactions energy: -100.555 where: short stacking energy: -73.217 Base-Backbone interact. energy: 0.351 local terms energy: -129.853236 where: bonds (distance) C4'-P energy: -33.354 bonds (distance) P-C4' energy: -44.625 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -4.158 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: 1, replica: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -658.851299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.851299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.851299 (E_RNA) where: Base-Base interactions energy: -431.219 where: short stacking energy: -193.169 Base-Backbone interact. energy: -1.816 local terms energy: -225.816124 where: bonds (distance) C4'-P energy: -47.946 bonds (distance) P-C4' energy: -48.316 flat angles C4'-P-C4' energy: -44.435 flat angles P-C4'-P energy: -33.732 tors. eta vs tors. theta energy: -51.388 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: 5 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -644.003336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.003336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.003336 (E_RNA) where: Base-Base interactions energy: -424.914 where: short stacking energy: -205.110 Base-Backbone interact. energy: -1.581 local terms energy: -217.508101 where: bonds (distance) C4'-P energy: -33.680 bonds (distance) P-C4' energy: -49.491 flat angles C4'-P-C4' energy: -45.240 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -61.605 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: 3, replica: 2 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -523.508918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.508918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.508918 (E_RNA) where: Base-Base interactions energy: -317.451 where: short stacking energy: -180.429 Base-Backbone interact. energy: -1.453 local terms energy: -204.604990 where: bonds (distance) C4'-P energy: -42.358 bonds (distance) P-C4' energy: -40.891 flat angles C4'-P-C4' energy: -47.767 flat angles P-C4'-P energy: -36.254 tors. eta vs tors. theta energy: -37.335 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: 4, replica: 7 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -495.664671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.664671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.664671 (E_RNA) where: Base-Base interactions energy: -289.731 where: short stacking energy: -169.983 Base-Backbone interact. energy: 0.034 local terms energy: -205.967698 where: bonds (distance) C4'-P energy: -40.878 bonds (distance) P-C4' energy: -43.990 flat angles C4'-P-C4' energy: -49.608 flat angles P-C4'-P energy: -32.829 tors. eta vs tors. theta energy: -38.662 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: 9 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -456.022111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.022111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.022111 (E_RNA) where: Base-Base interactions energy: -268.919 where: short stacking energy: -159.543 Base-Backbone interact. energy: -1.093 local terms energy: -186.010918 where: bonds (distance) C4'-P energy: -33.884 bonds (distance) P-C4' energy: -47.803 flat angles C4'-P-C4' energy: -43.556 flat angles P-C4'-P energy: -29.839 tors. eta vs tors. theta energy: -30.929 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: 6, replica: 10 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -476.478920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.478920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.478920 (E_RNA) where: Base-Base interactions energy: -285.699 where: short stacking energy: -148.160 Base-Backbone interact. energy: -0.771 local terms energy: -190.008968 where: bonds (distance) C4'-P energy: -39.667 bonds (distance) P-C4' energy: -43.455 flat angles C4'-P-C4' energy: -44.017 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -36.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -340.245501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.245501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.245501 (E_RNA) where: Base-Base interactions energy: -170.682 where: short stacking energy: -112.132 Base-Backbone interact. energy: -0.961 local terms energy: -168.602824 where: bonds (distance) C4'-P energy: -42.721 bonds (distance) P-C4' energy: -38.251 flat angles C4'-P-C4' energy: -44.405 flat angles P-C4'-P energy: -32.188 tors. eta vs tors. theta energy: -11.038 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: 1 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -291.409881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.409881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.409881 (E_RNA) where: Base-Base interactions energy: -149.189 where: short stacking energy: -93.820 Base-Backbone interact. energy: -0.091 local terms energy: -142.130319 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -44.553 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -17.691 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: 3 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -215.906961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.906961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.906961 (E_RNA) where: Base-Base interactions energy: -103.155 where: short stacking energy: -68.734 Base-Backbone interact. energy: -0.751 local terms energy: -112.000497 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -33.349 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: 2.101 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: 10, replica: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -202.608513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.608513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.608513 (E_RNA) where: Base-Base interactions energy: -84.995 where: short stacking energy: -74.833 Base-Backbone interact. energy: -0.790 local terms energy: -116.823724 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -4.858 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: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -659.779548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.779548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.779548 (E_RNA) where: Base-Base interactions energy: -439.866 where: short stacking energy: -192.703 Base-Backbone interact. energy: -2.209 local terms energy: -217.704665 where: bonds (distance) C4'-P energy: -48.169 bonds (distance) P-C4' energy: -38.616 flat angles C4'-P-C4' energy: -51.822 flat angles P-C4'-P energy: -31.508 tors. eta vs tors. theta energy: -47.590 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: 2, replica: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -656.005068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.005068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.005068 (E_RNA) where: Base-Base interactions energy: -432.505 where: short stacking energy: -225.968 Base-Backbone interact. energy: -0.798 local terms energy: -222.702423 where: bonds (distance) C4'-P energy: -37.680 bonds (distance) P-C4' energy: -39.872 flat angles C4'-P-C4' energy: -51.213 flat angles P-C4'-P energy: -33.264 tors. eta vs tors. theta energy: -60.673 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: 3, replica: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -506.697815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.697815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.697815 (E_RNA) where: Base-Base interactions energy: -311.774 where: short stacking energy: -177.793 Base-Backbone interact. energy: 0.700 local terms energy: -195.624317 where: bonds (distance) C4'-P energy: -36.301 bonds (distance) P-C4' energy: -43.746 flat angles C4'-P-C4' energy: -52.173 flat angles P-C4'-P energy: -30.666 tors. eta vs tors. theta energy: -32.738 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: 4, replica: 7 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -510.645722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.645722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.645722 (E_RNA) where: Base-Base interactions energy: -324.978 where: short stacking energy: -179.534 Base-Backbone interact. energy: -1.694 local terms energy: -183.974208 where: bonds (distance) C4'-P energy: -32.032 bonds (distance) P-C4' energy: -38.710 flat angles C4'-P-C4' energy: -49.011 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -36.645 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: 5, replica: 9 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -432.489727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.489727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.489727 (E_RNA) where: Base-Base interactions energy: -242.994 where: short stacking energy: -150.497 Base-Backbone interact. energy: -1.339 local terms energy: -188.157172 where: bonds (distance) C4'-P energy: -38.328 bonds (distance) P-C4' energy: -40.509 flat angles C4'-P-C4' energy: -46.979 flat angles P-C4'-P energy: -29.890 tors. eta vs tors. theta energy: -32.452 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: 10 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -492.272255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.272255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.272255 (E_RNA) where: Base-Base interactions energy: -311.933 where: short stacking energy: -161.185 Base-Backbone interact. energy: -1.449 local terms energy: -178.890507 where: bonds (distance) C4'-P energy: -31.578 bonds (distance) P-C4' energy: -45.140 flat angles C4'-P-C4' energy: -38.394 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -37.172 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: 7, replica: 6 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -325.190113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.190113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.190113 (E_RNA) where: Base-Base interactions energy: -163.529 where: short stacking energy: -119.606 Base-Backbone interact. energy: -0.252 local terms energy: -161.408920 where: bonds (distance) C4'-P energy: -37.249 bonds (distance) P-C4' energy: -38.855 flat angles C4'-P-C4' energy: -37.727 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -25.041 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: 3 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -226.831067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.831067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.831067 (E_RNA) where: Base-Base interactions energy: -96.278 where: short stacking energy: -76.615 Base-Backbone interact. energy: 1.069 local terms energy: -131.621544 where: bonds (distance) C4'-P energy: -39.307 bonds (distance) P-C4' energy: -48.713 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -0.981 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: 1 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -246.968593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.968593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.968593 (E_RNA) where: Base-Base interactions energy: -114.450 where: short stacking energy: -81.372 Base-Backbone interact. energy: -1.313 local terms energy: -131.205208 where: bonds (distance) C4'-P energy: -34.964 bonds (distance) P-C4' energy: -40.166 flat angles C4'-P-C4' energy: -39.906 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: 0.694 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: 10, replica: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -228.267093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.267093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.267093 (E_RNA) where: Base-Base interactions energy: -93.000 where: short stacking energy: -70.669 Base-Backbone interact. energy: -1.288 local terms energy: -133.979068 where: bonds (distance) C4'-P energy: -41.654 bonds (distance) P-C4' energy: -37.218 flat angles C4'-P-C4' energy: -40.226 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: 4.761 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: 5 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -670.689183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.689183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.689183 (E_RNA) where: Base-Base interactions energy: -445.729 where: short stacking energy: -223.417 Base-Backbone interact. energy: -1.868 local terms energy: -223.091688 where: bonds (distance) C4'-P energy: -37.464 bonds (distance) P-C4' energy: -46.369 flat angles C4'-P-C4' energy: -49.325 flat angles P-C4'-P energy: -30.077 tors. eta vs tors. theta energy: -59.857 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: 2, replica: 4 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -627.491257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.491257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.491257 (E_RNA) where: Base-Base interactions energy: -412.926 where: short stacking energy: -189.713 Base-Backbone interact. energy: -1.796 local terms energy: -212.769253 where: bonds (distance) C4'-P energy: -51.937 bonds (distance) P-C4' energy: -37.219 flat angles C4'-P-C4' energy: -42.479 flat angles P-C4'-P energy: -35.278 tors. eta vs tors. theta energy: -45.855 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: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -540.522450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.522450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.522450 (E_RNA) where: Base-Base interactions energy: -334.071 where: short stacking energy: -189.613 Base-Backbone interact. energy: -0.107 local terms energy: -206.344142 where: bonds (distance) C4'-P energy: -36.916 bonds (distance) P-C4' energy: -44.287 flat angles C4'-P-C4' energy: -49.433 flat angles P-C4'-P energy: -27.780 tors. eta vs tors. theta energy: -47.929 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: 4, replica: 7 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -480.092487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.092487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.092487 (E_RNA) where: Base-Base interactions energy: -293.922 where: short stacking energy: -141.291 Base-Backbone interact. energy: -0.719 local terms energy: -185.451277 where: bonds (distance) C4'-P energy: -37.924 bonds (distance) P-C4' energy: -50.192 flat angles C4'-P-C4' energy: -44.523 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -27.958 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: 5, replica: 10 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -450.295496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.295496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.295496 (E_RNA) where: Base-Base interactions energy: -258.374 where: short stacking energy: -144.674 Base-Backbone interact. energy: -3.578 local terms energy: -188.343304 where: bonds (distance) C4'-P energy: -35.850 bonds (distance) P-C4' energy: -45.164 flat angles C4'-P-C4' energy: -46.205 flat angles P-C4'-P energy: -28.583 tors. eta vs tors. theta energy: -32.542 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: 9 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -406.012694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.012694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.012694 (E_RNA) where: Base-Base interactions energy: -235.386 where: short stacking energy: -121.425 Base-Backbone interact. energy: -0.134 local terms energy: -170.492354 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -44.030 flat angles C4'-P-C4' energy: -41.339 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -20.037 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: 7, replica: 6 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -324.172527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.172527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.172527 (E_RNA) where: Base-Base interactions energy: -173.981 where: short stacking energy: -115.885 Base-Backbone interact. energy: 5.638 local terms energy: -155.829048 where: bonds (distance) C4'-P energy: -39.509 bonds (distance) P-C4' energy: -48.512 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -18.724 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: 3 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -238.102339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.102339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.102339 (E_RNA) where: Base-Base interactions energy: -97.440 where: short stacking energy: -73.867 Base-Backbone interact. energy: 3.127 local terms energy: -143.788709 where: bonds (distance) C4'-P energy: -42.493 bonds (distance) P-C4' energy: -45.644 flat angles C4'-P-C4' energy: -39.540 flat angles P-C4'-P energy: -16.069 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: 9, replica: 8 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -231.389505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.389505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.389505 (E_RNA) where: Base-Base interactions energy: -77.554 where: short stacking energy: -74.576 Base-Backbone interact. energy: -0.365 local terms energy: -153.470174 where: bonds (distance) C4'-P energy: -42.242 bonds (distance) P-C4' energy: -48.657 flat angles C4'-P-C4' energy: -35.957 flat angles P-C4'-P energy: -27.635 tors. eta vs tors. theta energy: 1.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -204.627066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.627066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.627066 (E_RNA) where: Base-Base interactions energy: -93.451 where: short stacking energy: -65.361 Base-Backbone interact. energy: -1.843 local terms energy: -109.333390 where: bonds (distance) C4'-P energy: -42.336 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -35.334 flat angles P-C4'-P energy: -8.997 tors. eta vs tors. theta energy: 4.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -676.449751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.449751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.449751 (E_RNA) where: Base-Base interactions energy: -454.484 where: short stacking energy: -219.207 Base-Backbone interact. energy: -1.498 local terms energy: -220.468091 where: bonds (distance) C4'-P energy: -47.039 bonds (distance) P-C4' energy: -39.385 flat angles C4'-P-C4' energy: -47.571 flat angles P-C4'-P energy: -29.648 tors. eta vs tors. theta energy: -56.825 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: 2, replica: 4 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -634.466895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.466895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.466895 (E_RNA) where: Base-Base interactions energy: -421.702 where: short stacking energy: -189.725 Base-Backbone interact. energy: -1.037 local terms energy: -211.727642 where: bonds (distance) C4'-P energy: -40.176 bonds (distance) P-C4' energy: -47.419 flat angles C4'-P-C4' energy: -51.109 flat angles P-C4'-P energy: -29.338 tors. eta vs tors. theta energy: -43.686 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: 3, replica: 2 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -536.512283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.512283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.512283 (E_RNA) where: Base-Base interactions energy: -344.109 where: short stacking energy: -174.254 Base-Backbone interact. energy: -0.112 local terms energy: -192.291517 where: bonds (distance) C4'-P energy: -43.594 bonds (distance) P-C4' energy: -46.937 flat angles C4'-P-C4' energy: -38.027 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -42.003 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: 4, replica: 7 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -527.711422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.711422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.711422 (E_RNA) where: Base-Base interactions energy: -315.340 where: short stacking energy: -179.324 Base-Backbone interact. energy: -0.536 local terms energy: -211.836019 where: bonds (distance) C4'-P energy: -51.610 bonds (distance) P-C4' energy: -44.427 flat angles C4'-P-C4' energy: -41.711 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -47.936 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: 10 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -447.656302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.656302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.656302 (E_RNA) where: Base-Base interactions energy: -260.819 where: short stacking energy: -145.993 Base-Backbone interact. energy: -1.679 local terms energy: -185.158070 where: bonds (distance) C4'-P energy: -44.998 bonds (distance) P-C4' energy: -46.267 flat angles C4'-P-C4' energy: -41.950 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -28.469 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: 9 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -408.797348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.797348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.797348 (E_RNA) where: Base-Base interactions energy: -233.725 where: short stacking energy: -123.680 Base-Backbone interact. energy: -0.543 local terms energy: -174.528788 where: bonds (distance) C4'-P energy: -40.519 bonds (distance) P-C4' energy: -34.447 flat angles C4'-P-C4' energy: -38.877 flat angles P-C4'-P energy: -34.933 tors. eta vs tors. theta energy: -25.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -297.310940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.310940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.310940 (E_RNA) where: Base-Base interactions energy: -142.072 where: short stacking energy: -98.508 Base-Backbone interact. energy: -1.279 local terms energy: -153.960534 where: bonds (distance) C4'-P energy: -33.183 bonds (distance) P-C4' energy: -48.854 flat angles C4'-P-C4' energy: -41.586 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -7.878 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: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -236.083724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.083724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.083724 (E_RNA) where: Base-Base interactions energy: -100.644 where: short stacking energy: -81.457 Base-Backbone interact. energy: -1.015 local terms energy: -134.424975 where: bonds (distance) C4'-P energy: -36.859 bonds (distance) P-C4' energy: -36.883 flat angles C4'-P-C4' energy: -41.082 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -5.849 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: 9, replica: 3 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -230.585779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.585779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.585779 (E_RNA) where: Base-Base interactions energy: -82.144 where: short stacking energy: -80.404 Base-Backbone interact. energy: -1.157 local terms energy: -147.285159 where: bonds (distance) C4'-P energy: -35.866 bonds (distance) P-C4' energy: -42.796 flat angles C4'-P-C4' energy: -38.533 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -10.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -227.570215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.570215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.570215 (E_RNA) where: Base-Base interactions energy: -80.695 where: short stacking energy: -64.812 Base-Backbone interact. energy: -2.179 local terms energy: -144.697000 where: bonds (distance) C4'-P energy: -41.429 bonds (distance) P-C4' energy: -37.589 flat angles C4'-P-C4' energy: -39.377 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: 0.253 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: 1, replica: 5 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -696.176715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.176715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.176715 (E_RNA) where: Base-Base interactions energy: -451.868 where: short stacking energy: -216.223 Base-Backbone interact. energy: -2.478 local terms energy: -241.830777 where: bonds (distance) C4'-P energy: -46.429 bonds (distance) P-C4' energy: -49.073 flat angles C4'-P-C4' energy: -48.893 flat angles P-C4'-P energy: -36.017 tors. eta vs tors. theta energy: -61.418 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: 2, replica: 4 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -641.830868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.830868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.830868 (E_RNA) where: Base-Base interactions energy: -413.534 where: short stacking energy: -176.986 Base-Backbone interact. energy: -3.232 local terms energy: -225.065325 where: bonds (distance) C4'-P energy: -49.699 bonds (distance) P-C4' energy: -42.614 flat angles C4'-P-C4' energy: -46.720 flat angles P-C4'-P energy: -32.089 tors. eta vs tors. theta energy: -53.943 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: 3, replica: 2 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -572.552868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.552868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.552868 (E_RNA) where: Base-Base interactions energy: -340.971 where: short stacking energy: -180.297 Base-Backbone interact. energy: -1.572 local terms energy: -230.009948 where: bonds (distance) C4'-P energy: -47.673 bonds (distance) P-C4' energy: -52.536 flat angles C4'-P-C4' energy: -49.722 flat angles P-C4'-P energy: -28.974 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: 4, replica: 7 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -519.842028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.842028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.842028 (E_RNA) where: Base-Base interactions energy: -332.134 where: short stacking energy: -166.992 Base-Backbone interact. energy: 0.480 local terms energy: -188.188858 where: bonds (distance) C4'-P energy: -44.036 bonds (distance) P-C4' energy: -41.379 flat angles C4'-P-C4' energy: -44.955 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -33.059 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: 5, replica: 10 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -441.153799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.153799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.153799 (E_RNA) where: Base-Base interactions energy: -275.579 where: short stacking energy: -150.251 Base-Backbone interact. energy: -1.245 local terms energy: -164.330064 where: bonds (distance) C4'-P energy: -36.649 bonds (distance) P-C4' energy: -42.341 flat angles C4'-P-C4' energy: -43.800 flat angles P-C4'-P energy: -19.795 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: 6, replica: 9 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -383.238021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.238021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.238021 (E_RNA) where: Base-Base interactions energy: -219.346 where: short stacking energy: -123.586 Base-Backbone interact. energy: 2.445 local terms energy: -166.336366 where: bonds (distance) C4'-P energy: -35.478 bonds (distance) P-C4' energy: -42.026 flat angles C4'-P-C4' energy: -37.729 flat angles P-C4'-P energy: -34.512 tors. eta vs tors. theta energy: -16.592 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: 7, replica: 6 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -307.125359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.125359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.125359 (E_RNA) where: Base-Base interactions energy: -145.594 where: short stacking energy: -99.736 Base-Backbone interact. energy: -0.305 local terms energy: -161.226703 where: bonds (distance) C4'-P energy: -40.710 bonds (distance) P-C4' energy: -40.256 flat angles C4'-P-C4' energy: -36.493 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -20.275 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: 8 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -235.812922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.812922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.812922 (E_RNA) where: Base-Base interactions energy: -97.859 where: short stacking energy: -86.793 Base-Backbone interact. energy: 1.162 local terms energy: -139.116342 where: bonds (distance) C4'-P energy: -47.333 bonds (distance) P-C4' energy: -32.060 flat angles C4'-P-C4' energy: -36.627 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -4.619 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: 3 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -222.373311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.373311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.373311 (E_RNA) where: Base-Base interactions energy: -103.547 where: short stacking energy: -72.235 Base-Backbone interact. energy: -0.897 local terms energy: -117.929522 where: bonds (distance) C4'-P energy: -33.640 bonds (distance) P-C4' energy: -33.723 flat angles C4'-P-C4' energy: -38.645 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: 4.233 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: 1 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -198.021684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.021684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.021684 (E_RNA) where: Base-Base interactions energy: -91.275 where: short stacking energy: -82.752 Base-Backbone interact. energy: 0.496 local terms energy: -107.242257 where: bonds (distance) C4'-P energy: -38.292 bonds (distance) P-C4' energy: -35.719 flat angles C4'-P-C4' energy: -21.915 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: 3.450 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: 1, replica: 5 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -685.606567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.606567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.606567 (E_RNA) where: Base-Base interactions energy: -457.296 where: short stacking energy: -229.464 Base-Backbone interact. energy: -1.001 local terms energy: -227.310201 where: bonds (distance) C4'-P energy: -37.909 bonds (distance) P-C4' energy: -48.479 flat angles C4'-P-C4' energy: -43.086 flat angles P-C4'-P energy: -36.769 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: 4 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -655.771218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.771218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.771218 (E_RNA) where: Base-Base interactions energy: -427.198 where: short stacking energy: -199.895 Base-Backbone interact. energy: -1.932 local terms energy: -226.641269 where: bonds (distance) C4'-P energy: -46.889 bonds (distance) P-C4' energy: -44.707 flat angles C4'-P-C4' energy: -49.709 flat angles P-C4'-P energy: -30.991 tors. eta vs tors. theta energy: -54.346 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: 2 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -571.588849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.588849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.588849 (E_RNA) where: Base-Base interactions energy: -357.226 where: short stacking energy: -178.218 Base-Backbone interact. energy: -0.112 local terms energy: -214.250667 where: bonds (distance) C4'-P energy: -42.453 bonds (distance) P-C4' energy: -49.933 flat angles C4'-P-C4' energy: -47.399 flat angles P-C4'-P energy: -29.674 tors. eta vs tors. theta energy: -44.791 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: 7 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -550.527816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.527816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.527816 (E_RNA) where: Base-Base interactions energy: -339.024 where: short stacking energy: -184.528 Base-Backbone interact. energy: -1.208 local terms energy: -210.295301 where: bonds (distance) C4'-P energy: -43.655 bonds (distance) P-C4' energy: -47.872 flat angles C4'-P-C4' energy: -45.372 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -53.189 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: 5, replica: 10 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -479.784443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.784443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.784443 (E_RNA) where: Base-Base interactions energy: -298.068 where: short stacking energy: -158.850 Base-Backbone interact. energy: -0.566 local terms energy: -181.150362 where: bonds (distance) C4'-P energy: -35.174 bonds (distance) P-C4' energy: -41.863 flat angles C4'-P-C4' energy: -44.010 flat angles P-C4'-P energy: -30.385 tors. eta vs tors. theta energy: -29.717 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: 6, replica: 9 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -427.285979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.285979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.285979 (E_RNA) where: Base-Base interactions energy: -248.731 where: short stacking energy: -145.407 Base-Backbone interact. energy: -3.041 local terms energy: -175.513357 where: bonds (distance) C4'-P energy: -36.544 bonds (distance) P-C4' energy: -43.113 flat angles C4'-P-C4' energy: -35.082 flat angles P-C4'-P energy: -28.274 tors. eta vs tors. theta energy: -32.501 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: 6 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -330.199307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.199307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.199307 (E_RNA) where: Base-Base interactions energy: -163.553 where: short stacking energy: -118.228 Base-Backbone interact. energy: 1.250 local terms energy: -167.896546 where: bonds (distance) C4'-P energy: -34.560 bonds (distance) P-C4' energy: -50.437 flat angles C4'-P-C4' energy: -37.135 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -20.285 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: 3 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -232.397451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.397451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.397451 (E_RNA) where: Base-Base interactions energy: -93.265 where: short stacking energy: -79.356 Base-Backbone interact. energy: 0.069 local terms energy: -139.201480 where: bonds (distance) C4'-P energy: -40.289 bonds (distance) P-C4' energy: -41.452 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: 4.717 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: 8 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -219.765546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.765546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.765546 (E_RNA) where: Base-Base interactions energy: -90.155 where: short stacking energy: -88.065 Base-Backbone interact. energy: -0.659 local terms energy: -128.951847 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -43.507 flat angles C4'-P-C4' energy: -37.056 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: -6.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -249.216614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.216614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.216614 (E_RNA) where: Base-Base interactions energy: -140.454 where: short stacking energy: -93.973 Base-Backbone interact. energy: 2.993 local terms energy: -111.755372 where: bonds (distance) C4'-P energy: -30.556 bonds (distance) P-C4' energy: -36.067 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -7.005 tors. eta vs tors. theta energy: -3.725 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: 1, replica: 5 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -699.669485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.669485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.669485 (E_RNA) where: Base-Base interactions energy: -464.150 where: short stacking energy: -244.289 Base-Backbone interact. energy: -0.252 local terms energy: -235.266914 where: bonds (distance) C4'-P energy: -38.312 bonds (distance) P-C4' energy: -47.749 flat angles C4'-P-C4' energy: -48.850 flat angles P-C4'-P energy: -37.903 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: 2, replica: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -654.223420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.223420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.223420 (E_RNA) where: Base-Base interactions energy: -430.834 where: short stacking energy: -217.985 Base-Backbone interact. energy: -2.592 local terms energy: -220.797514 where: bonds (distance) C4'-P energy: -48.255 bonds (distance) P-C4' energy: -37.725 flat angles C4'-P-C4' energy: -50.123 flat angles P-C4'-P energy: -33.205 tors. eta vs tors. theta energy: -51.490 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: 3, replica: 2 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -573.664824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.664824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.664824 (E_RNA) where: Base-Base interactions energy: -351.473 where: short stacking energy: -175.874 Base-Backbone interact. energy: -0.718 local terms energy: -221.473541 where: bonds (distance) C4'-P energy: -42.338 bonds (distance) P-C4' energy: -46.165 flat angles C4'-P-C4' energy: -43.028 flat angles P-C4'-P energy: -36.735 tors. eta vs tors. theta energy: -53.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -539.745426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.745426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.745426 (E_RNA) where: Base-Base interactions energy: -342.980 where: short stacking energy: -173.179 Base-Backbone interact. energy: -0.571 local terms energy: -196.194641 where: bonds (distance) C4'-P energy: -32.246 bonds (distance) P-C4' energy: -39.960 flat angles C4'-P-C4' energy: -45.462 flat angles P-C4'-P energy: -35.915 tors. eta vs tors. theta energy: -42.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -422.398347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.398347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.398347 (E_RNA) where: Base-Base interactions energy: -250.785 where: short stacking energy: -143.569 Base-Backbone interact. energy: -1.299 local terms energy: -170.314509 where: bonds (distance) C4'-P energy: -45.593 bonds (distance) P-C4' energy: -43.754 flat angles C4'-P-C4' energy: -36.207 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -19.753 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: 6, replica: 10 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -426.088256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.088256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.088256 (E_RNA) where: Base-Base interactions energy: -240.852 where: short stacking energy: -114.659 Base-Backbone interact. energy: 0.215 local terms energy: -185.450969 where: bonds (distance) C4'-P energy: -43.241 bonds (distance) P-C4' energy: -45.160 flat angles C4'-P-C4' energy: -42.658 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -32.938 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: 7, replica: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -314.256044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.256044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.256044 (E_RNA) where: Base-Base interactions energy: -149.548 where: short stacking energy: -90.859 Base-Backbone interact. energy: -0.616 local terms energy: -164.091852 where: bonds (distance) C4'-P energy: -39.927 bonds (distance) P-C4' energy: -42.138 flat angles C4'-P-C4' energy: -35.551 flat angles P-C4'-P energy: -29.926 tors. eta vs tors. theta energy: -16.550 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: 3 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -234.227695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.227695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.227695 (E_RNA) where: Base-Base interactions energy: -103.678 where: short stacking energy: -82.313 Base-Backbone interact. energy: -0.700 local terms energy: -129.850180 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -45.653 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -6.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -214.414927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.414927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.414927 (E_RNA) where: Base-Base interactions energy: -90.334 where: short stacking energy: -73.199 Base-Backbone interact. energy: 0.913 local terms energy: -124.993809 where: bonds (distance) C4'-P energy: -32.837 bonds (distance) P-C4' energy: -38.500 flat angles C4'-P-C4' energy: -36.650 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -0.006 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: 1 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -271.902651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.902651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.902651 (E_RNA) where: Base-Base interactions energy: -138.766 where: short stacking energy: -100.370 Base-Backbone interact. energy: -1.841 local terms energy: -131.295679 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -42.434 flat angles C4'-P-C4' energy: -41.084 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -8.478 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: 1, replica: 5 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -701.583195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.583195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.583195 (E_RNA) where: Base-Base interactions energy: -467.214 where: short stacking energy: -235.712 Base-Backbone interact. energy: -2.363 local terms energy: -232.006476 where: bonds (distance) C4'-P energy: -46.217 bonds (distance) P-C4' energy: -42.127 flat angles C4'-P-C4' energy: -51.224 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -65.564 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: 2, replica: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -641.310755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.310755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.310755 (E_RNA) where: Base-Base interactions energy: -430.733 where: short stacking energy: -193.270 Base-Backbone interact. energy: -0.868 local terms energy: -209.708989 where: bonds (distance) C4'-P energy: -32.054 bonds (distance) P-C4' energy: -45.507 flat angles C4'-P-C4' energy: -42.071 flat angles P-C4'-P energy: -33.885 tors. eta vs tors. theta energy: -56.192 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: 2 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -571.779128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.779128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.779128 (E_RNA) where: Base-Base interactions energy: -366.583 where: short stacking energy: -186.182 Base-Backbone interact. energy: -2.314 local terms energy: -202.881801 where: bonds (distance) C4'-P energy: -39.988 bonds (distance) P-C4' energy: -45.998 flat angles C4'-P-C4' energy: -46.479 flat angles P-C4'-P energy: -29.203 tors. eta vs tors. theta energy: -41.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -538.166986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.166986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.166986 (E_RNA) where: Base-Base interactions energy: -351.337 where: short stacking energy: -176.458 Base-Backbone interact. energy: -0.432 local terms energy: -186.398038 where: bonds (distance) C4'-P energy: -41.902 bonds (distance) P-C4' energy: -41.077 flat angles C4'-P-C4' energy: -40.070 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -40.329 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: 9 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -468.831033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.831033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.831033 (E_RNA) where: Base-Base interactions energy: -282.520 where: short stacking energy: -153.863 Base-Backbone interact. energy: -1.122 local terms energy: -185.189943 where: bonds (distance) C4'-P energy: -40.275 bonds (distance) P-C4' energy: -39.541 flat angles C4'-P-C4' energy: -46.712 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -35.319 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: 6 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -355.768066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.768066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.768066 (E_RNA) where: Base-Base interactions energy: -179.516 where: short stacking energy: -111.710 Base-Backbone interact. energy: -0.444 local terms energy: -175.807352 where: bonds (distance) C4'-P energy: -47.308 bonds (distance) P-C4' energy: -34.735 flat angles C4'-P-C4' energy: -41.199 flat angles P-C4'-P energy: -28.576 tors. eta vs tors. theta energy: -23.990 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: 25 Temperature: 1.200000 Total energy: -379.536416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.536416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.536416 (E_RNA) where: Base-Base interactions energy: -203.255 where: short stacking energy: -112.666 Base-Backbone interact. energy: -1.042 local terms energy: -175.238748 where: bonds (distance) C4'-P energy: -47.081 bonds (distance) P-C4' energy: -35.195 flat angles C4'-P-C4' energy: -35.675 flat angles P-C4'-P energy: -30.283 tors. eta vs tors. theta energy: -27.005 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: 8, replica: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -241.964729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.964729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.964729 (E_RNA) where: Base-Base interactions energy: -95.343 where: short stacking energy: -83.327 Base-Backbone interact. energy: -0.197 local terms energy: -146.425347 where: bonds (distance) C4'-P energy: -46.018 bonds (distance) P-C4' energy: -37.295 flat angles C4'-P-C4' energy: -36.148 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -4.451 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: 9, replica: 3 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -219.342643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.342643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.342643 (E_RNA) where: Base-Base interactions energy: -81.563 where: short stacking energy: -77.215 Base-Backbone interact. energy: -1.265 local terms energy: -136.514099 where: bonds (distance) C4'-P energy: -34.074 bonds (distance) P-C4' energy: -41.902 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -26.203 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: 1 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -256.638316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.638316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.638316 (E_RNA) where: Base-Base interactions energy: -113.929 where: short stacking energy: -67.212 Base-Backbone interact. energy: -1.341 local terms energy: -141.368496 where: bonds (distance) C4'-P energy: -32.311 bonds (distance) P-C4' energy: -47.253 flat angles C4'-P-C4' energy: -42.096 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -2.288 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: 5 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -693.781325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.781325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.781325 (E_RNA) where: Base-Base interactions energy: -452.771 where: short stacking energy: -223.191 Base-Backbone interact. energy: -2.681 local terms energy: -238.329211 where: bonds (distance) C4'-P energy: -44.405 bonds (distance) P-C4' energy: -43.887 flat angles C4'-P-C4' energy: -57.703 flat angles P-C4'-P energy: -28.272 tors. eta vs tors. theta energy: -64.062 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: 2, replica: 4 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -649.509647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.509647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.509647 (E_RNA) where: Base-Base interactions energy: -444.323 where: short stacking energy: -196.477 Base-Backbone interact. energy: -3.420 local terms energy: -201.766175 where: bonds (distance) C4'-P energy: -40.996 bonds (distance) P-C4' energy: -39.391 flat angles C4'-P-C4' energy: -45.997 flat angles P-C4'-P energy: -34.212 tors. eta vs tors. theta energy: -41.170 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: 2 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -536.836834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.836834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.836834 (E_RNA) where: Base-Base interactions energy: -325.483 where: short stacking energy: -181.968 Base-Backbone interact. energy: 0.159 local terms energy: -211.512803 where: bonds (distance) C4'-P energy: -46.508 bonds (distance) P-C4' energy: -45.234 flat angles C4'-P-C4' energy: -48.825 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -45.746 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: 7 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -538.457813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.457813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.457813 (E_RNA) where: Base-Base interactions energy: -337.996 where: short stacking energy: -166.949 Base-Backbone interact. energy: -2.285 local terms energy: -198.177152 where: bonds (distance) C4'-P energy: -40.392 bonds (distance) P-C4' energy: -40.246 flat angles C4'-P-C4' energy: -47.974 flat angles P-C4'-P energy: -29.947 tors. eta vs tors. theta energy: -39.618 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: 5, replica: 9 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -458.084608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.084608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.084608 (E_RNA) where: Base-Base interactions energy: -269.811 where: short stacking energy: -145.023 Base-Backbone interact. energy: -0.754 local terms energy: -187.519819 where: bonds (distance) C4'-P energy: -35.896 bonds (distance) P-C4' energy: -46.731 flat angles C4'-P-C4' energy: -44.608 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -33.473 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: 6 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -375.835322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.835322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.835322 (E_RNA) where: Base-Base interactions energy: -202.465 where: short stacking energy: -116.592 Base-Backbone interact. energy: -0.303 local terms energy: -173.067719 where: bonds (distance) C4'-P energy: -43.690 bonds (distance) P-C4' energy: -40.971 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -33.397 tors. eta vs tors. theta energy: -21.337 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: 26 Temperature: 1.200000 Total energy: -391.484973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.484973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.484973 (E_RNA) where: Base-Base interactions energy: -234.593 where: short stacking energy: -130.357 Base-Backbone interact. energy: -0.813 local terms energy: -156.078307 where: bonds (distance) C4'-P energy: -36.112 bonds (distance) P-C4' energy: -44.696 flat angles C4'-P-C4' energy: -34.439 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -21.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -235.853618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.853618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.853618 (E_RNA) where: Base-Base interactions energy: -94.753 where: short stacking energy: -90.111 Base-Backbone interact. energy: 0.125 local terms energy: -141.226290 where: bonds (distance) C4'-P energy: -45.176 bonds (distance) P-C4' energy: -40.599 flat angles C4'-P-C4' energy: -36.464 flat angles P-C4'-P energy: -12.408 tors. eta vs tors. theta energy: -6.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -222.255671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.255671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.255671 (E_RNA) where: Base-Base interactions energy: -89.826 where: short stacking energy: -91.557 Base-Backbone interact. energy: -0.727 local terms energy: -131.703125 where: bonds (distance) C4'-P energy: -33.948 bonds (distance) P-C4' energy: -36.529 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -3.347 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: 10, replica: 1 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -205.920001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.920001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.920001 (E_RNA) where: Base-Base interactions energy: -85.831 where: short stacking energy: -68.528 Base-Backbone interact. energy: -1.201 local terms energy: -118.888039 where: bonds (distance) C4'-P energy: -36.996 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: 0.675 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: 5 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -694.297370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.297370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.297370 (E_RNA) where: Base-Base interactions energy: -466.601 where: short stacking energy: -215.338 Base-Backbone interact. energy: -2.078 local terms energy: -225.617752 where: bonds (distance) C4'-P energy: -45.488 bonds (distance) P-C4' energy: -43.790 flat angles C4'-P-C4' energy: -44.086 flat angles P-C4'-P energy: -35.651 tors. eta vs tors. theta energy: -56.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -679.899604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.899604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.899604 (E_RNA) where: Base-Base interactions energy: -448.281 where: short stacking energy: -204.074 Base-Backbone interact. energy: -1.386 local terms energy: -230.233324 where: bonds (distance) C4'-P energy: -43.934 bonds (distance) P-C4' energy: -45.800 flat angles C4'-P-C4' energy: -51.909 flat angles P-C4'-P energy: -36.772 tors. eta vs tors. theta energy: -51.819 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: 2 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -574.056502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.056502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.056502 (E_RNA) where: Base-Base interactions energy: -348.809 where: short stacking energy: -178.573 Base-Backbone interact. energy: -0.800 local terms energy: -224.447603 where: bonds (distance) C4'-P energy: -45.035 bonds (distance) P-C4' energy: -42.374 flat angles C4'-P-C4' energy: -46.871 flat angles P-C4'-P energy: -32.127 tors. eta vs tors. theta energy: -58.040 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: 7 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -559.893420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.893420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.893420 (E_RNA) where: Base-Base interactions energy: -350.306 where: short stacking energy: -173.566 Base-Backbone interact. energy: -3.504 local terms energy: -206.083635 where: bonds (distance) C4'-P energy: -43.200 bonds (distance) P-C4' energy: -42.349 flat angles C4'-P-C4' energy: -49.955 flat angles P-C4'-P energy: -28.365 tors. eta vs tors. theta energy: -42.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -464.183641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.183641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.183641 (E_RNA) where: Base-Base interactions energy: -283.855 where: short stacking energy: -148.400 Base-Backbone interact. energy: 0.868 local terms energy: -181.196561 where: bonds (distance) C4'-P energy: -37.490 bonds (distance) P-C4' energy: -43.656 flat angles C4'-P-C4' energy: -43.197 flat angles P-C4'-P energy: -28.734 tors. eta vs tors. theta energy: -28.120 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: 10 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -398.743720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.743720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.743720 (E_RNA) where: Base-Base interactions energy: -234.540 where: short stacking energy: -125.550 Base-Backbone interact. energy: -1.518 local terms energy: -162.685583 where: bonds (distance) C4'-P energy: -34.633 bonds (distance) P-C4' energy: -42.750 flat angles C4'-P-C4' energy: -40.186 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -23.255 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: 6 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -332.198429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.198429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.198429 (E_RNA) where: Base-Base interactions energy: -162.342 where: short stacking energy: -97.737 Base-Backbone interact. energy: -0.562 local terms energy: -169.294043 where: bonds (distance) C4'-P energy: -38.127 bonds (distance) P-C4' energy: -45.449 flat angles C4'-P-C4' energy: -35.767 flat angles P-C4'-P energy: -28.376 tors. eta vs tors. theta energy: -21.575 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: 8, replica: 3 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -242.913533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.913533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.913533 (E_RNA) where: Base-Base interactions energy: -102.071 where: short stacking energy: -92.597 Base-Backbone interact. energy: -0.440 local terms energy: -140.401728 where: bonds (distance) C4'-P energy: -38.205 bonds (distance) P-C4' energy: -38.926 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -8.578 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: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -236.797424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.797424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.797424 (E_RNA) where: Base-Base interactions energy: -89.689 where: short stacking energy: -59.834 Base-Backbone interact. energy: -0.476 local terms energy: -146.632109 where: bonds (distance) C4'-P energy: -38.898 bonds (distance) P-C4' energy: -46.638 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -30.957 tors. eta vs tors. theta energy: 1.077 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: 10, replica: 1 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -213.928019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.928019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.928019 (E_RNA) where: Base-Base interactions energy: -93.622 where: short stacking energy: -90.786 Base-Backbone interact. energy: 2.823 local terms energy: -123.129403 where: bonds (distance) C4'-P energy: -36.034 bonds (distance) P-C4' energy: -40.155 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -5.882 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: 1, replica: 4 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -695.010621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.010621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.010621 (E_RNA) where: Base-Base interactions energy: -460.949 where: short stacking energy: -204.799 Base-Backbone interact. energy: -0.161 local terms energy: -233.900400 where: bonds (distance) C4'-P energy: -48.518 bonds (distance) P-C4' energy: -47.924 flat angles C4'-P-C4' energy: -46.610 flat angles P-C4'-P energy: -32.935 tors. eta vs tors. theta energy: -57.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -668.831235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.831235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.831235 (E_RNA) where: Base-Base interactions energy: -433.586 where: short stacking energy: -203.262 Base-Backbone interact. energy: -2.289 local terms energy: -232.956566 where: bonds (distance) C4'-P energy: -44.423 bonds (distance) P-C4' energy: -52.023 flat angles C4'-P-C4' energy: -43.030 flat angles P-C4'-P energy: -39.559 tors. eta vs tors. theta energy: -53.922 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: 3, replica: 2 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -561.484333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.484333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.484333 (E_RNA) where: Base-Base interactions energy: -356.547 where: short stacking energy: -186.901 Base-Backbone interact. energy: -0.880 local terms energy: -204.057909 where: bonds (distance) C4'-P energy: -34.485 bonds (distance) P-C4' energy: -44.241 flat angles C4'-P-C4' energy: -45.575 flat angles P-C4'-P energy: -37.385 tors. eta vs tors. theta energy: -42.371 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: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -540.237760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.237760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.237760 (E_RNA) where: Base-Base interactions energy: -340.445 where: short stacking energy: -159.177 Base-Backbone interact. energy: -2.173 local terms energy: -197.620533 where: bonds (distance) C4'-P energy: -40.003 bonds (distance) P-C4' energy: -47.156 flat angles C4'-P-C4' energy: -46.700 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -39.406 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: 5, replica: 9 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -465.463016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.463016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.463016 (E_RNA) where: Base-Base interactions energy: -279.875 where: short stacking energy: -158.210 Base-Backbone interact. energy: -1.397 local terms energy: -184.191300 where: bonds (distance) C4'-P energy: -41.005 bonds (distance) P-C4' energy: -42.292 flat angles C4'-P-C4' energy: -43.043 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -31.120 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: 10 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -387.665161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.665161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.665161 (E_RNA) where: Base-Base interactions energy: -209.112 where: short stacking energy: -113.519 Base-Backbone interact. energy: -0.931 local terms energy: -177.622048 where: bonds (distance) C4'-P energy: -46.142 bonds (distance) P-C4' energy: -41.833 flat angles C4'-P-C4' energy: -41.327 flat angles P-C4'-P energy: -33.546 tors. eta vs tors. theta energy: -14.774 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: 6 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -322.430381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.430381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.430381 (E_RNA) where: Base-Base interactions energy: -160.776 where: short stacking energy: -114.860 Base-Backbone interact. energy: 0.417 local terms energy: -162.071552 where: bonds (distance) C4'-P energy: -40.083 bonds (distance) P-C4' energy: -38.493 flat angles C4'-P-C4' energy: -36.747 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -20.405 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: 3 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -228.977275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.977275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.977275 (E_RNA) where: Base-Base interactions energy: -84.269 where: short stacking energy: -77.701 Base-Backbone interact. energy: -1.699 local terms energy: -143.009385 where: bonds (distance) C4'-P energy: -42.112 bonds (distance) P-C4' energy: -40.818 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -4.637 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: 9, replica: 1 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -205.816539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.816539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.816539 (E_RNA) where: Base-Base interactions energy: -85.668 where: short stacking energy: -80.634 Base-Backbone interact. energy: -1.116 local terms energy: -119.032045 where: bonds (distance) C4'-P energy: -40.531 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: 1.055 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: 8 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -191.898771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.898771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.898771 (E_RNA) where: Base-Base interactions energy: -70.749 where: short stacking energy: -58.533 Base-Backbone interact. energy: -0.854 local terms energy: -120.295393 where: bonds (distance) C4'-P energy: -45.960 bonds (distance) P-C4' energy: -42.085 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -14.943 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: 1, replica: 4 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -681.774235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.774235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.774235 (E_RNA) where: Base-Base interactions energy: -462.197 where: short stacking energy: -224.753 Base-Backbone interact. energy: -1.125 local terms energy: -218.452420 where: bonds (distance) C4'-P energy: -44.002 bonds (distance) P-C4' energy: -40.749 flat angles C4'-P-C4' energy: -44.426 flat angles P-C4'-P energy: -35.314 tors. eta vs tors. theta energy: -53.962 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: 5 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -656.140615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.140615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.140615 (E_RNA) where: Base-Base interactions energy: -426.615 where: short stacking energy: -216.243 Base-Backbone interact. energy: -0.803 local terms energy: -228.721845 where: bonds (distance) C4'-P energy: -44.841 bonds (distance) P-C4' energy: -44.989 flat angles C4'-P-C4' energy: -47.779 flat angles P-C4'-P energy: -29.812 tors. eta vs tors. theta energy: -61.301 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: 3, replica: 2 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -584.351001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.351001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.351001 (E_RNA) where: Base-Base interactions energy: -370.482 where: short stacking energy: -170.230 Base-Backbone interact. energy: -1.735 local terms energy: -212.134367 where: bonds (distance) C4'-P energy: -48.741 bonds (distance) P-C4' energy: -43.468 flat angles C4'-P-C4' energy: -45.356 flat angles P-C4'-P energy: -30.833 tors. eta vs tors. theta energy: -43.736 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: 4, replica: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -591.240280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.240280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.240280 (E_RNA) where: Base-Base interactions energy: -379.494 where: short stacking energy: -173.230 Base-Backbone interact. energy: -0.431 local terms energy: -211.314990 where: bonds (distance) C4'-P energy: -47.453 bonds (distance) P-C4' energy: -38.036 flat angles C4'-P-C4' energy: -47.636 flat angles P-C4'-P energy: -33.461 tors. eta vs tors. theta energy: -44.729 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: 9 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -456.590342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.590342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.590342 (E_RNA) where: Base-Base interactions energy: -254.115 where: short stacking energy: -166.122 Base-Backbone interact. energy: -1.777 local terms energy: -200.698531 where: bonds (distance) C4'-P energy: -39.968 bonds (distance) P-C4' energy: -47.502 flat angles C4'-P-C4' energy: -39.523 flat angles P-C4'-P energy: -29.490 tors. eta vs tors. theta energy: -44.215 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: 10 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -419.403659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.403659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.403659 (E_RNA) where: Base-Base interactions energy: -248.435 where: short stacking energy: -136.981 Base-Backbone interact. energy: 0.542 local terms energy: -171.510849 where: bonds (distance) C4'-P energy: -38.038 bonds (distance) P-C4' energy: -42.300 flat angles C4'-P-C4' energy: -36.868 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -29.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -346.956003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.956003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.956003 (E_RNA) where: Base-Base interactions energy: -193.888 where: short stacking energy: -116.854 Base-Backbone interact. energy: -1.273 local terms energy: -151.794450 where: bonds (distance) C4'-P energy: -32.601 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -36.401 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -20.294 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: 1 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -221.239556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.239556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.239556 (E_RNA) where: Base-Base interactions energy: -93.756 where: short stacking energy: -77.378 Base-Backbone interact. energy: -0.423 local terms energy: -127.060977 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -41.876 flat angles C4'-P-C4' energy: -34.847 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -0.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -209.137423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.137423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.137423 (E_RNA) where: Base-Base interactions energy: -82.774 where: short stacking energy: -67.051 Base-Backbone interact. energy: -0.844 local terms energy: -125.518926 where: bonds (distance) C4'-P energy: -37.150 bonds (distance) P-C4' energy: -42.053 flat angles C4'-P-C4' energy: -40.276 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: 5.581 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: 10, replica: 8 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -198.386022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.386022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.386022 (E_RNA) where: Base-Base interactions energy: -85.319 where: short stacking energy: -71.789 Base-Backbone interact. energy: 1.519 local terms energy: -114.585947 where: bonds (distance) C4'-P energy: -36.906 bonds (distance) P-C4' energy: -35.234 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: 2.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -674.292868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.292868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.292868 (E_RNA) where: Base-Base interactions energy: -430.619 where: short stacking energy: -217.075 Base-Backbone interact. energy: 0.091 local terms energy: -243.765010 where: bonds (distance) C4'-P energy: -51.756 bonds (distance) P-C4' energy: -50.915 flat angles C4'-P-C4' energy: -51.166 flat angles P-C4'-P energy: -30.265 tors. eta vs tors. theta energy: -59.663 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: 4 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -681.076995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.076995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.076995 (E_RNA) where: Base-Base interactions energy: -464.265 where: short stacking energy: -214.139 Base-Backbone interact. energy: -0.536 local terms energy: -216.275422 where: bonds (distance) C4'-P energy: -39.541 bonds (distance) P-C4' energy: -47.381 flat angles C4'-P-C4' energy: -46.097 flat angles P-C4'-P energy: -34.763 tors. eta vs tors. theta energy: -48.494 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: 7 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -583.718101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.718101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.718101 (E_RNA) where: Base-Base interactions energy: -381.805 where: short stacking energy: -188.898 Base-Backbone interact. energy: -0.594 local terms energy: -201.319257 where: bonds (distance) C4'-P energy: -39.545 bonds (distance) P-C4' energy: -38.572 flat angles C4'-P-C4' energy: -48.041 flat angles P-C4'-P energy: -31.606 tors. eta vs tors. theta energy: -43.554 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: 4, replica: 2 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -584.693362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.693362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.693362 (E_RNA) where: Base-Base interactions energy: -379.989 where: short stacking energy: -180.117 Base-Backbone interact. energy: -1.936 local terms energy: -202.768094 where: bonds (distance) C4'-P energy: -42.209 bonds (distance) P-C4' energy: -46.527 flat angles C4'-P-C4' energy: -41.243 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -47.055 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: 9 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -468.894087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.894087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.894087 (E_RNA) where: Base-Base interactions energy: -278.369 where: short stacking energy: -165.274 Base-Backbone interact. energy: -0.700 local terms energy: -189.825696 where: bonds (distance) C4'-P energy: -46.316 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -40.939 flat angles P-C4'-P energy: -29.112 tors. eta vs tors. theta energy: -45.976 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: 10 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -389.380589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.380589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.380589 (E_RNA) where: Base-Base interactions energy: -219.787 where: short stacking energy: -116.530 Base-Backbone interact. energy: -1.680 local terms energy: -167.914202 where: bonds (distance) C4'-P energy: -40.039 bonds (distance) P-C4' energy: -42.991 flat angles C4'-P-C4' energy: -39.433 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -19.099 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: 6 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -340.147022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.147022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.147022 (E_RNA) where: Base-Base interactions energy: -187.724 where: short stacking energy: -104.202 Base-Backbone interact. energy: -3.124 local terms energy: -149.298456 where: bonds (distance) C4'-P energy: -37.977 bonds (distance) P-C4' energy: -44.549 flat angles C4'-P-C4' energy: -35.258 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -10.531 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: 1 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -225.112780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.112780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.112780 (E_RNA) where: Base-Base interactions energy: -88.572 where: short stacking energy: -70.623 Base-Backbone interact. energy: -2.164 local terms energy: -134.376429 where: bonds (distance) C4'-P energy: -43.079 bonds (distance) P-C4' energy: -35.942 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -1.725 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: 8 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -230.302222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.302222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.302222 (E_RNA) where: Base-Base interactions energy: -85.741 where: short stacking energy: -78.765 Base-Backbone interact. energy: -1.394 local terms energy: -143.166746 where: bonds (distance) C4'-P energy: -39.172 bonds (distance) P-C4' energy: -38.679 flat angles C4'-P-C4' energy: -39.920 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -6.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -204.066638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.066638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.066638 (E_RNA) where: Base-Base interactions energy: -80.678 where: short stacking energy: -69.391 Base-Backbone interact. energy: -2.500 local terms energy: -120.889056 where: bonds (distance) C4'-P energy: -34.946 bonds (distance) P-C4' energy: -39.387 flat angles C4'-P-C4' energy: -20.822 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: 0.149 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: 1, replica: 5 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -672.298126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.298126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.298126 (E_RNA) where: Base-Base interactions energy: -426.264 where: short stacking energy: -224.962 Base-Backbone interact. energy: 0.366 local terms energy: -246.400746 where: bonds (distance) C4'-P energy: -49.292 bonds (distance) P-C4' energy: -49.762 flat angles C4'-P-C4' energy: -49.806 flat angles P-C4'-P energy: -37.224 tors. eta vs tors. theta energy: -60.317 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: 4 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -672.318168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.318168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.318168 (E_RNA) where: Base-Base interactions energy: -454.219 where: short stacking energy: -209.295 Base-Backbone interact. energy: -0.699 local terms energy: -217.400663 where: bonds (distance) C4'-P energy: -37.191 bonds (distance) P-C4' energy: -40.599 flat angles C4'-P-C4' energy: -50.082 flat angles P-C4'-P energy: -35.343 tors. eta vs tors. theta energy: -54.187 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: 3, replica: 7 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -585.668481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.668481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.668481 (E_RNA) where: Base-Base interactions energy: -373.696 where: short stacking energy: -189.121 Base-Backbone interact. energy: -0.146 local terms energy: -211.826494 where: bonds (distance) C4'-P energy: -46.663 bonds (distance) P-C4' energy: -37.131 flat angles C4'-P-C4' energy: -45.715 flat angles P-C4'-P energy: -29.395 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: 4, replica: 2 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -563.675931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.675931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.675931 (E_RNA) where: Base-Base interactions energy: -356.705 where: short stacking energy: -184.346 Base-Backbone interact. energy: -0.082 local terms energy: -206.889170 where: bonds (distance) C4'-P energy: -34.283 bonds (distance) P-C4' energy: -40.828 flat angles C4'-P-C4' energy: -52.860 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -54.370 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: 9 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -485.824736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.824736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.824736 (E_RNA) where: Base-Base interactions energy: -326.544 where: short stacking energy: -137.524 Base-Backbone interact. energy: -0.803 local terms energy: -158.477709 where: bonds (distance) C4'-P energy: -40.817 bonds (distance) P-C4' energy: -34.319 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -32.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -403.340620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.340620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.340620 (E_RNA) where: Base-Base interactions energy: -232.841 where: short stacking energy: -123.834 Base-Backbone interact. energy: 0.440 local terms energy: -170.939455 where: bonds (distance) C4'-P energy: -36.696 bonds (distance) P-C4' energy: -42.612 flat angles C4'-P-C4' energy: -41.296 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -29.457 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: 7, replica: 6 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -352.043577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.043577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.043577 (E_RNA) where: Base-Base interactions energy: -190.203 where: short stacking energy: -116.018 Base-Backbone interact. energy: -1.162 local terms energy: -160.678515 where: bonds (distance) C4'-P energy: -31.189 bonds (distance) P-C4' energy: -41.898 flat angles C4'-P-C4' energy: -39.120 flat angles P-C4'-P energy: -27.719 tors. eta vs tors. theta energy: -20.753 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: 8 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -297.988196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.988196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.988196 (E_RNA) where: Base-Base interactions energy: -152.237 where: short stacking energy: -105.389 Base-Backbone interact. energy: 0.424 local terms energy: -146.175273 where: bonds (distance) C4'-P energy: -35.622 bonds (distance) P-C4' energy: -38.833 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -13.178 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: 9, replica: 1 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -206.460392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.460392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.460392 (E_RNA) where: Base-Base interactions energy: -70.985 where: short stacking energy: -67.240 Base-Backbone interact. energy: 0.525 local terms energy: -135.999580 where: bonds (distance) C4'-P energy: -33.616 bonds (distance) P-C4' energy: -50.558 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: 7.380 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: 3 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -206.632106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.632106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.632106 (E_RNA) where: Base-Base interactions energy: -84.428 where: short stacking energy: -68.413 Base-Backbone interact. energy: 1.126 local terms energy: -123.330253 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -35.403 flat angles C4'-P-C4' energy: -34.777 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: 2.080 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: 5 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -689.183361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.183361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.183361 (E_RNA) where: Base-Base interactions energy: -441.329 where: short stacking energy: -241.315 Base-Backbone interact. energy: -1.723 local terms energy: -246.131107 where: bonds (distance) C4'-P energy: -47.319 bonds (distance) P-C4' energy: -49.220 flat angles C4'-P-C4' energy: -52.284 flat angles P-C4'-P energy: -36.923 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: 2, replica: 4 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -680.956606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.956606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.956606 (E_RNA) where: Base-Base interactions energy: -453.328 where: short stacking energy: -217.836 Base-Backbone interact. energy: -0.606 local terms energy: -227.022911 where: bonds (distance) C4'-P energy: -43.642 bonds (distance) P-C4' energy: -43.406 flat angles C4'-P-C4' energy: -50.295 flat angles P-C4'-P energy: -31.646 tors. eta vs tors. theta energy: -58.034 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: 3, replica: 7 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -603.886849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.886849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.886849 (E_RNA) where: Base-Base interactions energy: -376.718 where: short stacking energy: -195.099 Base-Backbone interact. energy: -0.576 local terms energy: -226.592769 where: bonds (distance) C4'-P energy: -43.115 bonds (distance) P-C4' energy: -50.614 flat angles C4'-P-C4' energy: -46.721 flat angles P-C4'-P energy: -33.770 tors. eta vs tors. theta energy: -52.373 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: 4, replica: 2 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -587.827235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.827235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.827235 (E_RNA) where: Base-Base interactions energy: -366.440 where: short stacking energy: -179.350 Base-Backbone interact. energy: -0.088 local terms energy: -221.299292 where: bonds (distance) C4'-P energy: -42.473 bonds (distance) P-C4' energy: -47.780 flat angles C4'-P-C4' energy: -49.538 flat angles P-C4'-P energy: -33.617 tors. eta vs tors. theta energy: -47.891 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: 9 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -474.372217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.372217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.372217 (E_RNA) where: Base-Base interactions energy: -293.490 where: short stacking energy: -153.970 Base-Backbone interact. energy: 0.835 local terms energy: -181.716615 where: bonds (distance) C4'-P energy: -42.357 bonds (distance) P-C4' energy: -42.529 flat angles C4'-P-C4' energy: -41.263 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -30.404 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: 6, replica: 10 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -453.861441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.861441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.861441 (E_RNA) where: Base-Base interactions energy: -273.764 where: short stacking energy: -157.558 Base-Backbone interact. energy: -0.883 local terms energy: -179.213993 where: bonds (distance) C4'-P energy: -47.158 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -42.822 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -32.267 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: 7, replica: 6 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -354.126146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.126146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.126146 (E_RNA) where: Base-Base interactions energy: -180.252 where: short stacking energy: -112.902 Base-Backbone interact. energy: 1.776 local terms energy: -175.650061 where: bonds (distance) C4'-P energy: -47.593 bonds (distance) P-C4' energy: -44.217 flat angles C4'-P-C4' energy: -39.314 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -21.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -282.637157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.637157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.637157 (E_RNA) where: Base-Base interactions energy: -155.482 where: short stacking energy: -89.202 Base-Backbone interact. energy: -0.080 local terms energy: -127.075232 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -45.408 flat angles C4'-P-C4' energy: -42.126 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: 0.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -262.415114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.415114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.415114 (E_RNA) where: Base-Base interactions energy: -125.312 where: short stacking energy: -73.902 Base-Backbone interact. energy: -0.454 local terms energy: -136.649208 where: bonds (distance) C4'-P energy: -35.488 bonds (distance) P-C4' energy: -38.076 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -5.527 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: 1 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -226.976235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.976235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.976235 (E_RNA) where: Base-Base interactions energy: -80.645 where: short stacking energy: -79.151 Base-Backbone interact. energy: 1.679 local terms energy: -148.010341 where: bonds (distance) C4'-P energy: -36.256 bonds (distance) P-C4' energy: -35.822 flat angles C4'-P-C4' energy: -39.431 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -10.866 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: 1, replica: 5 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -676.859397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.859397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.859397 (E_RNA) where: Base-Base interactions energy: -447.850 where: short stacking energy: -222.321 Base-Backbone interact. energy: -2.115 local terms energy: -226.893928 where: bonds (distance) C4'-P energy: -41.839 bonds (distance) P-C4' energy: -46.040 flat angles C4'-P-C4' energy: -47.300 flat angles P-C4'-P energy: -32.443 tors. eta vs tors. theta energy: -59.272 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: 2, replica: 4 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -682.131746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.131746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.131746 (E_RNA) where: Base-Base interactions energy: -452.311 where: short stacking energy: -205.809 Base-Backbone interact. energy: -0.666 local terms energy: -229.154659 where: bonds (distance) C4'-P energy: -36.751 bonds (distance) P-C4' energy: -54.985 flat angles C4'-P-C4' energy: -50.650 flat angles P-C4'-P energy: -32.114 tors. eta vs tors. theta energy: -54.654 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: 7 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -608.044421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.044421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.044421 (E_RNA) where: Base-Base interactions energy: -380.193 where: short stacking energy: -186.232 Base-Backbone interact. energy: -1.884 local terms energy: -225.968141 where: bonds (distance) C4'-P energy: -38.021 bonds (distance) P-C4' energy: -51.610 flat angles C4'-P-C4' energy: -47.499 flat angles P-C4'-P energy: -40.530 tors. eta vs tors. theta energy: -48.309 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: 2 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -574.745827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.745827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.745827 (E_RNA) where: Base-Base interactions energy: -357.670 where: short stacking energy: -174.488 Base-Backbone interact. energy: -1.330 local terms energy: -215.745533 where: bonds (distance) C4'-P energy: -36.315 bonds (distance) P-C4' energy: -43.671 flat angles C4'-P-C4' energy: -50.252 flat angles P-C4'-P energy: -30.653 tors. eta vs tors. theta energy: -54.854 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: 5, replica: 9 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -475.639462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.639462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.639462 (E_RNA) where: Base-Base interactions energy: -292.202 where: short stacking energy: -152.916 Base-Backbone interact. energy: 0.066 local terms energy: -183.503607 where: bonds (distance) C4'-P energy: -34.252 bonds (distance) P-C4' energy: -43.899 flat angles C4'-P-C4' energy: -38.754 flat angles P-C4'-P energy: -31.504 tors. eta vs tors. theta energy: -35.094 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: 6, replica: 10 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -462.555737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.555737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.555737 (E_RNA) where: Base-Base interactions energy: -286.794 where: short stacking energy: -134.868 Base-Backbone interact. energy: -0.389 local terms energy: -175.372971 where: bonds (distance) C4'-P energy: -34.968 bonds (distance) P-C4' energy: -38.213 flat angles C4'-P-C4' energy: -38.772 flat angles P-C4'-P energy: -29.675 tors. eta vs tors. theta energy: -33.745 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: 6 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -325.112974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.112974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.112974 (E_RNA) where: Base-Base interactions energy: -166.955 where: short stacking energy: -98.109 Base-Backbone interact. energy: -1.346 local terms energy: -156.812186 where: bonds (distance) C4'-P energy: -43.774 bonds (distance) P-C4' energy: -38.727 flat angles C4'-P-C4' energy: -39.835 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -10.834 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: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -294.202129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.202129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.202129 (E_RNA) where: Base-Base interactions energy: -179.613 where: short stacking energy: -104.770 Base-Backbone interact. energy: -0.401 local terms energy: -114.187353 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -38.518 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: 1.352 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: 9, replica: 3 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -284.014125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.014125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.014125 (E_RNA) where: Base-Base interactions energy: -135.665 where: short stacking energy: -87.850 Base-Backbone interact. energy: 2.614 local terms energy: -150.963046 where: bonds (distance) C4'-P energy: -44.792 bonds (distance) P-C4' energy: -42.635 flat angles C4'-P-C4' energy: -37.532 flat angles P-C4'-P energy: -22.267 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: 1 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -198.088966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.088966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.088966 (E_RNA) where: Base-Base interactions energy: -63.750 where: short stacking energy: -47.578 Base-Backbone interact. energy: 0.822 local terms energy: -135.160974 where: bonds (distance) C4'-P energy: -44.744 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -42.066 flat angles P-C4'-P energy: -22.881 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: 1, replica: 4 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -688.141528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.141528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.141528 (E_RNA) where: Base-Base interactions energy: -463.546 where: short stacking energy: -212.005 Base-Backbone interact. energy: 0.567 local terms energy: -225.162477 where: bonds (distance) C4'-P energy: -47.389 bonds (distance) P-C4' energy: -45.604 flat angles C4'-P-C4' energy: -45.111 flat angles P-C4'-P energy: -29.686 tors. eta vs tors. theta energy: -57.371 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: 2, replica: 5 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -627.106720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.106720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.106720 (E_RNA) where: Base-Base interactions energy: -426.387 where: short stacking energy: -214.932 Base-Backbone interact. energy: -2.571 local terms energy: -198.148176 where: bonds (distance) C4'-P energy: -43.562 bonds (distance) P-C4' energy: -38.919 flat angles C4'-P-C4' energy: -44.524 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -44.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -588.612652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.612652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.612652 (E_RNA) where: Base-Base interactions energy: -365.020 where: short stacking energy: -180.812 Base-Backbone interact. energy: -1.148 local terms energy: -222.444393 where: bonds (distance) C4'-P energy: -43.803 bonds (distance) P-C4' energy: -47.540 flat angles C4'-P-C4' energy: -50.278 flat angles P-C4'-P energy: -36.643 tors. eta vs tors. theta energy: -44.180 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: 2 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -563.499310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.499310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.499310 (E_RNA) where: Base-Base interactions energy: -351.671 where: short stacking energy: -181.850 Base-Backbone interact. energy: -0.991 local terms energy: -210.837008 where: bonds (distance) C4'-P energy: -46.998 bonds (distance) P-C4' energy: -44.798 flat angles C4'-P-C4' energy: -43.970 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -51.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -510.111387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.111387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.111387 (E_RNA) where: Base-Base interactions energy: -313.357 where: short stacking energy: -153.450 Base-Backbone interact. energy: -2.826 local terms energy: -193.928032 where: bonds (distance) C4'-P energy: -45.621 bonds (distance) P-C4' energy: -41.187 flat angles C4'-P-C4' energy: -43.016 flat angles P-C4'-P energy: -31.281 tors. eta vs tors. theta energy: -32.822 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: 9 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -399.611453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.611453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.611453 (E_RNA) where: Base-Base interactions energy: -224.113 where: short stacking energy: -139.042 Base-Backbone interact. energy: 0.134 local terms energy: -175.632250 where: bonds (distance) C4'-P energy: -35.724 bonds (distance) P-C4' energy: -42.754 flat angles C4'-P-C4' energy: -38.185 flat angles P-C4'-P energy: -33.188 tors. eta vs tors. theta energy: -25.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -333.769446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.769446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.769446 (E_RNA) where: Base-Base interactions energy: -190.743 where: short stacking energy: -113.662 Base-Backbone interact. energy: -1.746 local terms energy: -141.279951 where: bonds (distance) C4'-P energy: -35.025 bonds (distance) P-C4' energy: -38.556 flat angles C4'-P-C4' energy: -34.740 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -17.709 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: 6 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -281.771843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.771843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.771843 (E_RNA) where: Base-Base interactions energy: -129.633 where: short stacking energy: -81.366 Base-Backbone interact. energy: 0.450 local terms energy: -152.588386 where: bonds (distance) C4'-P energy: -37.232 bonds (distance) P-C4' energy: -41.580 flat angles C4'-P-C4' energy: -35.061 flat angles P-C4'-P energy: -28.450 tors. eta vs tors. theta energy: -10.266 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: 3 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -299.354077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.354077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.354077 (E_RNA) where: Base-Base interactions energy: -144.028 where: short stacking energy: -89.915 Base-Backbone interact. energy: 0.672 local terms energy: -155.998644 where: bonds (distance) C4'-P energy: -36.723 bonds (distance) P-C4' energy: -47.409 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -17.486 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: 10, replica: 1 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -207.761583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.761583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.761583 (E_RNA) where: Base-Base interactions energy: -79.614 where: short stacking energy: -72.118 Base-Backbone interact. energy: -0.879 local terms energy: -127.268648 where: bonds (distance) C4'-P energy: -39.581 bonds (distance) P-C4' energy: -44.596 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: 3.563 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: 4 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -699.958603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.958603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.958603 (E_RNA) where: Base-Base interactions energy: -445.343 where: short stacking energy: -213.653 Base-Backbone interact. energy: -1.250 local terms energy: -253.366000 where: bonds (distance) C4'-P energy: -49.309 bonds (distance) P-C4' energy: -49.345 flat angles C4'-P-C4' energy: -52.355 flat angles P-C4'-P energy: -42.109 tors. eta vs tors. theta energy: -60.248 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: 5 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -639.556905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.556905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.556905 (E_RNA) where: Base-Base interactions energy: -408.175 where: short stacking energy: -214.139 Base-Backbone interact. energy: -1.731 local terms energy: -229.650747 where: bonds (distance) C4'-P energy: -47.085 bonds (distance) P-C4' energy: -47.349 flat angles C4'-P-C4' energy: -47.642 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -65.528 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: 3, replica: 7 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -596.951640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.951640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.951640 (E_RNA) where: Base-Base interactions energy: -375.258 where: short stacking energy: -203.961 Base-Backbone interact. energy: 1.322 local terms energy: -223.016294 where: bonds (distance) C4'-P energy: -45.285 bonds (distance) P-C4' energy: -36.046 flat angles C4'-P-C4' energy: -51.510 flat angles P-C4'-P energy: -40.165 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: 4, replica: 2 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -525.870890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.870890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.870890 (E_RNA) where: Base-Base interactions energy: -337.784 where: short stacking energy: -164.690 Base-Backbone interact. energy: -1.379 local terms energy: -186.707869 where: bonds (distance) C4'-P energy: -46.582 bonds (distance) P-C4' energy: -35.601 flat angles C4'-P-C4' energy: -40.483 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -39.791 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: 5, replica: 10 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -511.044939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.044939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.044939 (E_RNA) where: Base-Base interactions energy: -317.855 where: short stacking energy: -143.934 Base-Backbone interact. energy: -1.699 local terms energy: -191.490911 where: bonds (distance) C4'-P energy: -38.025 bonds (distance) P-C4' energy: -45.580 flat angles C4'-P-C4' energy: -40.655 flat angles P-C4'-P energy: -32.627 tors. eta vs tors. theta energy: -34.604 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: 6, replica: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -411.981545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.981545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.981545 (E_RNA) where: Base-Base interactions energy: -236.768 where: short stacking energy: -129.805 Base-Backbone interact. energy: -0.633 local terms energy: -174.580346 where: bonds (distance) C4'-P energy: -38.040 bonds (distance) P-C4' energy: -44.026 flat angles C4'-P-C4' energy: -46.369 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -24.282 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: 35 Temperature: 1.200000 Total energy: -312.114107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.114107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.114107 (E_RNA) where: Base-Base interactions energy: -140.927 where: short stacking energy: -96.700 Base-Backbone interact. energy: -1.007 local terms energy: -170.180512 where: bonds (distance) C4'-P energy: -43.576 bonds (distance) P-C4' energy: -46.735 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -31.608 tors. eta vs tors. theta energy: -19.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -317.052080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.052080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.052080 (E_RNA) where: Base-Base interactions energy: -152.507 where: short stacking energy: -101.292 Base-Backbone interact. energy: -0.256 local terms energy: -164.288818 where: bonds (distance) C4'-P energy: -42.992 bonds (distance) P-C4' energy: -43.005 flat angles C4'-P-C4' energy: -40.895 flat angles P-C4'-P energy: -27.798 tors. eta vs tors. theta energy: -9.598 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: 9, replica: 6 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -288.127497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.127497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.127497 (E_RNA) where: Base-Base interactions energy: -135.227 where: short stacking energy: -99.621 Base-Backbone interact. energy: -0.673 local terms energy: -152.227659 where: bonds (distance) C4'-P energy: -42.840 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -37.565 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -19.230 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: 1 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -207.031068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.031068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.031068 (E_RNA) where: Base-Base interactions energy: -87.558 where: short stacking energy: -63.174 Base-Backbone interact. energy: -0.296 local terms energy: -119.177467 where: bonds (distance) C4'-P energy: -35.365 bonds (distance) P-C4' energy: -34.080 flat angles C4'-P-C4' energy: -37.151 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: 3.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -696.662170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.662170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.662170 (E_RNA) where: Base-Base interactions energy: -459.410 where: short stacking energy: -227.510 Base-Backbone interact. energy: -2.675 local terms energy: -234.577083 where: bonds (distance) C4'-P energy: -38.382 bonds (distance) P-C4' energy: -45.233 flat angles C4'-P-C4' energy: -49.590 flat angles P-C4'-P energy: -39.447 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: 2, replica: 5 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -656.644191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.644191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.644191 (E_RNA) where: Base-Base interactions energy: -432.577 where: short stacking energy: -207.522 Base-Backbone interact. energy: -2.396 local terms energy: -221.671632 where: bonds (distance) C4'-P energy: -46.392 bonds (distance) P-C4' energy: -46.638 flat angles C4'-P-C4' energy: -51.913 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -52.005 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: 7 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -593.861375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.861375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.861375 (E_RNA) where: Base-Base interactions energy: -387.356 where: short stacking energy: -186.032 Base-Backbone interact. energy: -0.676 local terms energy: -205.829595 where: bonds (distance) C4'-P energy: -46.187 bonds (distance) P-C4' energy: -42.137 flat angles C4'-P-C4' energy: -41.925 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -47.535 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: 2 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -568.161721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.161721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.161721 (E_RNA) where: Base-Base interactions energy: -372.342 where: short stacking energy: -166.609 Base-Backbone interact. energy: -4.297 local terms energy: -191.522995 where: bonds (distance) C4'-P energy: -41.008 bonds (distance) P-C4' energy: -40.464 flat angles C4'-P-C4' energy: -39.382 flat angles P-C4'-P energy: -28.979 tors. eta vs tors. theta energy: -41.690 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: 10 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -562.830285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.830285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.830285 (E_RNA) where: Base-Base interactions energy: -371.002 where: short stacking energy: -187.693 Base-Backbone interact. energy: -0.618 local terms energy: -191.210116 where: bonds (distance) C4'-P energy: -43.439 bonds (distance) P-C4' energy: -37.626 flat angles C4'-P-C4' energy: -47.899 flat angles P-C4'-P energy: -27.941 tors. eta vs tors. theta energy: -34.306 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: 6, replica: 9 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -367.831274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.831274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.831274 (E_RNA) where: Base-Base interactions energy: -199.586 where: short stacking energy: -119.180 Base-Backbone interact. energy: 0.183 local terms energy: -168.428802 where: bonds (distance) C4'-P energy: -39.149 bonds (distance) P-C4' energy: -40.105 flat angles C4'-P-C4' energy: -42.679 flat angles P-C4'-P energy: -32.814 tors. eta vs tors. theta energy: -13.683 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: 7, replica: 8 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -327.410555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.410555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.410555 (E_RNA) where: Base-Base interactions energy: -155.971 where: short stacking energy: -117.054 Base-Backbone interact. energy: -0.505 local terms energy: -170.934189 where: bonds (distance) C4'-P energy: -41.558 bonds (distance) P-C4' energy: -43.322 flat angles C4'-P-C4' energy: -42.679 flat angles P-C4'-P energy: -27.888 tors. eta vs tors. theta energy: -15.488 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: 8, replica: 3 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -299.428122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.428122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.428122 (E_RNA) where: Base-Base interactions energy: -145.519 where: short stacking energy: -95.598 Base-Backbone interact. energy: 3.275 local terms energy: -157.184270 where: bonds (distance) C4'-P energy: -38.315 bonds (distance) P-C4' energy: -51.335 flat angles C4'-P-C4' energy: -35.160 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -8.175 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: 9, replica: 6 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -271.893636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.893636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.893636 (E_RNA) where: Base-Base interactions energy: -131.024 where: short stacking energy: -82.768 Base-Backbone interact. energy: 9.258 local terms energy: -150.127300 where: bonds (distance) C4'-P energy: -31.200 bonds (distance) P-C4' energy: -42.167 flat angles C4'-P-C4' energy: -38.355 flat angles P-C4'-P energy: -31.278 tors. eta vs tors. theta energy: -7.128 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: 1 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -229.310008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.310008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.310008 (E_RNA) where: Base-Base interactions energy: -93.462 where: short stacking energy: -67.016 Base-Backbone interact. energy: -1.449 local terms energy: -134.398543 where: bonds (distance) C4'-P energy: -33.770 bonds (distance) P-C4' energy: -46.249 flat angles C4'-P-C4' energy: -36.375 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -3.133 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: 1, replica: 4 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -704.325261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.325261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.325261 (E_RNA) where: Base-Base interactions energy: -479.137 where: short stacking energy: -225.464 Base-Backbone interact. energy: -2.139 local terms energy: -223.049267 where: bonds (distance) C4'-P energy: -40.155 bonds (distance) P-C4' energy: -42.916 flat angles C4'-P-C4' energy: -47.844 flat angles P-C4'-P energy: -37.865 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: 2, replica: 5 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -672.859771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.859771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.859771 (E_RNA) where: Base-Base interactions energy: -444.226 where: short stacking energy: -207.761 Base-Backbone interact. energy: -1.176 local terms energy: -227.457025 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -54.297 flat angles C4'-P-C4' energy: -44.474 flat angles P-C4'-P energy: -36.701 tors. eta vs tors. theta energy: -55.066 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: 7 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -602.251595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.251595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.251595 (E_RNA) where: Base-Base interactions energy: -400.133 where: short stacking energy: -209.695 Base-Backbone interact. energy: -0.201 local terms energy: -201.917361 where: bonds (distance) C4'-P energy: -44.472 bonds (distance) P-C4' energy: -34.529 flat angles C4'-P-C4' energy: -43.659 flat angles P-C4'-P energy: -28.942 tors. eta vs tors. theta energy: -50.316 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: 2 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -549.215763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.215763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.215763 (E_RNA) where: Base-Base interactions energy: -348.956 where: short stacking energy: -166.864 Base-Backbone interact. energy: -0.912 local terms energy: -199.347897 where: bonds (distance) C4'-P energy: -38.980 bonds (distance) P-C4' energy: -42.535 flat angles C4'-P-C4' energy: -37.466 flat angles P-C4'-P energy: -34.782 tors. eta vs tors. theta energy: -45.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -498.748406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.748406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.748406 (E_RNA) where: Base-Base interactions energy: -323.619 where: short stacking energy: -154.559 Base-Backbone interact. energy: -1.085 local terms energy: -174.044285 where: bonds (distance) C4'-P energy: -41.665 bonds (distance) P-C4' energy: -43.636 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -32.124 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: 8 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -396.603204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.603204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.603204 (E_RNA) where: Base-Base interactions energy: -233.051 where: short stacking energy: -138.525 Base-Backbone interact. energy: -0.488 local terms energy: -163.064587 where: bonds (distance) C4'-P energy: -43.681 bonds (distance) P-C4' energy: -43.108 flat angles C4'-P-C4' energy: -37.976 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -20.571 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: 7, replica: 9 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -413.299871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.299871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.299871 (E_RNA) where: Base-Base interactions energy: -240.477 where: short stacking energy: -133.334 Base-Backbone interact. energy: 0.058 local terms energy: -172.881049 where: bonds (distance) C4'-P energy: -37.299 bonds (distance) P-C4' energy: -49.379 flat angles C4'-P-C4' energy: -35.096 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -27.188 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: 8, replica: 6 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -280.404175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.404175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.404175 (E_RNA) where: Base-Base interactions energy: -138.231 where: short stacking energy: -88.635 Base-Backbone interact. energy: 1.870 local terms energy: -144.043361 where: bonds (distance) C4'-P energy: -41.868 bonds (distance) P-C4' energy: -35.964 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -10.742 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: 37 Temperature: 1.300000 Total energy: -288.695482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.695482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.695482 (E_RNA) where: Base-Base interactions energy: -153.843 where: short stacking energy: -106.346 Base-Backbone interact. energy: 0.907 local terms energy: -135.759936 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -37.622 flat angles C4'-P-C4' energy: -39.395 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -14.433 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: 10, replica: 1 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -209.952200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.952200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.952200 (E_RNA) where: Base-Base interactions energy: -86.668 where: short stacking energy: -68.481 Base-Backbone interact. energy: -1.763 local terms energy: -121.520893 where: bonds (distance) C4'-P energy: -41.660 bonds (distance) P-C4' energy: -46.383 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: 8.093 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: 4 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -704.018026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.018026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.018026 (E_RNA) where: Base-Base interactions energy: -472.110 where: short stacking energy: -231.109 Base-Backbone interact. energy: -1.390 local terms energy: -230.518001 where: bonds (distance) C4'-P energy: -47.631 bonds (distance) P-C4' energy: -34.473 flat angles C4'-P-C4' energy: -52.381 flat angles P-C4'-P energy: -37.000 tors. eta vs tors. theta energy: -59.032 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: 2, replica: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -643.608701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.608701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.608701 (E_RNA) where: Base-Base interactions energy: -419.628 where: short stacking energy: -194.369 Base-Backbone interact. energy: -1.205 local terms energy: -222.776302 where: bonds (distance) C4'-P energy: -46.598 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -48.258 flat angles P-C4'-P energy: -28.105 tors. eta vs tors. theta energy: -52.135 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: 3, replica: 7 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -597.850415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.850415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.850415 (E_RNA) where: Base-Base interactions energy: -397.159 where: short stacking energy: -195.366 Base-Backbone interact. energy: -1.200 local terms energy: -199.491591 where: bonds (distance) C4'-P energy: -35.532 bonds (distance) P-C4' energy: -42.131 flat angles C4'-P-C4' energy: -46.814 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -48.729 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: 4, replica: 2 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -570.741391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.741391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.741391 (E_RNA) where: Base-Base interactions energy: -367.655 where: short stacking energy: -177.348 Base-Backbone interact. energy: -0.769 local terms energy: -202.317459 where: bonds (distance) C4'-P energy: -42.694 bonds (distance) P-C4' energy: -47.742 flat angles C4'-P-C4' energy: -41.182 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -47.891 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: 10 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -525.031854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.031854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.031854 (E_RNA) where: Base-Base interactions energy: -327.867 where: short stacking energy: -159.182 Base-Backbone interact. energy: -1.693 local terms energy: -195.472156 where: bonds (distance) C4'-P energy: -39.325 bonds (distance) P-C4' energy: -47.250 flat angles C4'-P-C4' energy: -37.028 flat angles P-C4'-P energy: -32.684 tors. eta vs tors. theta energy: -39.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -405.023557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.023557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.023557 (E_RNA) where: Base-Base interactions energy: -237.737 where: short stacking energy: -145.782 Base-Backbone interact. energy: -0.196 local terms energy: -167.090138 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -45.064 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -41.306 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: 9 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -376.205359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.205359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.205359 (E_RNA) where: Base-Base interactions energy: -225.073 where: short stacking energy: -110.069 Base-Backbone interact. energy: -1.452 local terms energy: -149.680242 where: bonds (distance) C4'-P energy: -40.605 bonds (distance) P-C4' energy: -45.071 flat angles C4'-P-C4' energy: -41.816 flat angles P-C4'-P energy: -12.118 tors. eta vs tors. theta energy: -10.071 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: 8, replica: 6 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -313.589581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.589581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.589581 (E_RNA) where: Base-Base interactions energy: -150.309 where: short stacking energy: -95.423 Base-Backbone interact. energy: -1.270 local terms energy: -162.010611 where: bonds (distance) C4'-P energy: -41.703 bonds (distance) P-C4' energy: -47.165 flat angles C4'-P-C4' energy: -35.782 flat angles P-C4'-P energy: -28.647 tors. eta vs tors. theta energy: -8.713 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: 9, replica: 3 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -266.441216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.441216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.441216 (E_RNA) where: Base-Base interactions energy: -128.103 where: short stacking energy: -79.775 Base-Backbone interact. energy: 0.769 local terms energy: -139.106937 where: bonds (distance) C4'-P energy: -35.884 bonds (distance) P-C4' energy: -45.259 flat angles C4'-P-C4' energy: -34.945 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -5.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -205.184185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.184185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.184185 (E_RNA) where: Base-Base interactions energy: -78.992 where: short stacking energy: -71.208 Base-Backbone interact. energy: 0.797 local terms energy: -126.989233 where: bonds (distance) C4'-P energy: -39.504 bonds (distance) P-C4' energy: -39.042 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -2.020 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: 4 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -717.802311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.802311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.802311 (E_RNA) where: Base-Base interactions energy: -484.223 where: short stacking energy: -221.514 Base-Backbone interact. energy: 1.950 local terms energy: -235.528635 where: bonds (distance) C4'-P energy: -46.284 bonds (distance) P-C4' energy: -44.272 flat angles C4'-P-C4' energy: -54.652 flat angles P-C4'-P energy: -35.305 tors. eta vs tors. theta energy: -55.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -647.600034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.600034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.600034 (E_RNA) where: Base-Base interactions energy: -414.028 where: short stacking energy: -207.162 Base-Backbone interact. energy: -2.298 local terms energy: -231.273563 where: bonds (distance) C4'-P energy: -43.553 bonds (distance) P-C4' energy: -46.630 flat angles C4'-P-C4' energy: -50.389 flat angles P-C4'-P energy: -32.450 tors. eta vs tors. theta energy: -58.251 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: 3, replica: 7 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -596.173650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.173650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.173650 (E_RNA) where: Base-Base interactions energy: -391.141 where: short stacking energy: -184.182 Base-Backbone interact. energy: 2.787 local terms energy: -207.819370 where: bonds (distance) C4'-P energy: -47.088 bonds (distance) P-C4' energy: -32.590 flat angles C4'-P-C4' energy: -47.167 flat angles P-C4'-P energy: -32.865 tors. eta vs tors. theta energy: -48.110 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: 4, replica: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -548.193911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.193911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.193911 (E_RNA) where: Base-Base interactions energy: -340.216 where: short stacking energy: -166.386 Base-Backbone interact. energy: -2.383 local terms energy: -205.594498 where: bonds (distance) C4'-P energy: -33.847 bonds (distance) P-C4' energy: -50.031 flat angles C4'-P-C4' energy: -47.567 flat angles P-C4'-P energy: -29.542 tors. eta vs tors. theta energy: -44.607 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: 10 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -493.530622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.530622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.530622 (E_RNA) where: Base-Base interactions energy: -314.689 where: short stacking energy: -152.234 Base-Backbone interact. energy: -1.996 local terms energy: -176.845985 where: bonds (distance) C4'-P energy: -36.703 bonds (distance) P-C4' energy: -35.711 flat angles C4'-P-C4' energy: -46.121 flat angles P-C4'-P energy: -28.384 tors. eta vs tors. theta energy: -29.928 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: 9 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -394.529016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.529016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.529016 (E_RNA) where: Base-Base interactions energy: -229.393 where: short stacking energy: -141.492 Base-Backbone interact. energy: -1.723 local terms energy: -163.412998 where: bonds (distance) C4'-P energy: -42.414 bonds (distance) P-C4' energy: -38.473 flat angles C4'-P-C4' energy: -40.189 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -24.752 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: 7, replica: 8 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -376.417495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.417495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.417495 (E_RNA) where: Base-Base interactions energy: -204.206 where: short stacking energy: -113.053 Base-Backbone interact. energy: 0.392 local terms energy: -172.603287 where: bonds (distance) C4'-P energy: -36.546 bonds (distance) P-C4' energy: -41.936 flat angles C4'-P-C4' energy: -40.950 flat angles P-C4'-P energy: -30.972 tors. eta vs tors. theta energy: -22.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -221.608449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.608449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.608449 (E_RNA) where: Base-Base interactions energy: -85.759 where: short stacking energy: -70.426 Base-Backbone interact. energy: -1.130 local terms energy: -134.719196 where: bonds (distance) C4'-P energy: -37.178 bonds (distance) P-C4' energy: -40.073 flat angles C4'-P-C4' energy: -35.076 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -3.593 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: 9, replica: 6 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -287.974823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.974823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.974823 (E_RNA) where: Base-Base interactions energy: -140.498 where: short stacking energy: -91.472 Base-Backbone interact. energy: -0.075 local terms energy: -147.402022 where: bonds (distance) C4'-P energy: -34.053 bonds (distance) P-C4' energy: -47.157 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -13.046 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: 10, replica: 1 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -210.392226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.392226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.392226 (E_RNA) where: Base-Base interactions energy: -78.384 where: short stacking energy: -56.280 Base-Backbone interact. energy: -3.624 local terms energy: -128.383384 where: bonds (distance) C4'-P energy: -40.923 bonds (distance) P-C4' energy: -32.686 flat angles C4'-P-C4' energy: -35.349 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: 7.156 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: 1, replica: 4 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -712.087651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.087651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.087651 (E_RNA) where: Base-Base interactions energy: -477.605 where: short stacking energy: -222.941 Base-Backbone interact. energy: -3.472 local terms energy: -231.010567 where: bonds (distance) C4'-P energy: -46.721 bonds (distance) P-C4' energy: -37.470 flat angles C4'-P-C4' energy: -51.466 flat angles P-C4'-P energy: -32.555 tors. eta vs tors. theta energy: -62.798 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: 2, replica: 5 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -613.020765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.020765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.020765 (E_RNA) where: Base-Base interactions energy: -400.332 where: short stacking energy: -186.664 Base-Backbone interact. energy: -0.763 local terms energy: -211.925660 where: bonds (distance) C4'-P energy: -46.216 bonds (distance) P-C4' energy: -44.255 flat angles C4'-P-C4' energy: -47.469 flat angles P-C4'-P energy: -27.939 tors. eta vs tors. theta energy: -46.046 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: 3, replica: 7 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -607.953742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.953742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.953742 (E_RNA) where: Base-Base interactions energy: -398.381 where: short stacking energy: -199.695 Base-Backbone interact. energy: -1.615 local terms energy: -207.957542 where: bonds (distance) C4'-P energy: -33.030 bonds (distance) P-C4' energy: -44.441 flat angles C4'-P-C4' energy: -52.537 flat angles P-C4'-P energy: -30.877 tors. eta vs tors. theta energy: -47.073 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: 4, replica: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -559.620359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.620359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.620359 (E_RNA) where: Base-Base interactions energy: -344.832 where: short stacking energy: -171.631 Base-Backbone interact. energy: -2.043 local terms energy: -212.745245 where: bonds (distance) C4'-P energy: -44.507 bonds (distance) P-C4' energy: -46.180 flat angles C4'-P-C4' energy: -48.193 flat angles P-C4'-P energy: -30.975 tors. eta vs tors. theta energy: -42.891 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: 10 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -489.752921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.752921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.752921 (E_RNA) where: Base-Base interactions energy: -298.440 where: short stacking energy: -149.781 Base-Backbone interact. energy: -0.787 local terms energy: -190.525661 where: bonds (distance) C4'-P energy: -33.923 bonds (distance) P-C4' energy: -45.623 flat angles C4'-P-C4' energy: -45.954 flat angles P-C4'-P energy: -31.780 tors. eta vs tors. theta energy: -33.246 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: 6, replica: 9 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -374.429866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.429866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.429866 (E_RNA) where: Base-Base interactions energy: -196.767 where: short stacking energy: -104.257 Base-Backbone interact. energy: -1.261 local terms energy: -176.401834 where: bonds (distance) C4'-P energy: -44.064 bonds (distance) P-C4' energy: -38.886 flat angles C4'-P-C4' energy: -45.415 flat angles P-C4'-P energy: -33.234 tors. eta vs tors. theta energy: -14.802 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: 7, replica: 8 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -337.666423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.666423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.666423 (E_RNA) where: Base-Base interactions energy: -176.391 where: short stacking energy: -112.529 Base-Backbone interact. energy: 0.545 local terms energy: -161.820378 where: bonds (distance) C4'-P energy: -42.586 bonds (distance) P-C4' energy: -52.327 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -16.120 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: 8, replica: 3 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -254.911563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.911563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.911563 (E_RNA) where: Base-Base interactions energy: -106.405 where: short stacking energy: -79.716 Base-Backbone interact. energy: -0.691 local terms energy: -147.816164 where: bonds (distance) C4'-P energy: -33.750 bonds (distance) P-C4' energy: -45.409 flat angles C4'-P-C4' energy: -39.416 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -7.055 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: 6 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -264.638703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.638703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.638703 (E_RNA) where: Base-Base interactions energy: -119.733 where: short stacking energy: -76.976 Base-Backbone interact. energy: -2.458 local terms energy: -142.447353 where: bonds (distance) C4'-P energy: -37.596 bonds (distance) P-C4' energy: -46.313 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: 0.438 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: 1 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -201.774536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.774536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.774536 (E_RNA) where: Base-Base interactions energy: -75.827 where: short stacking energy: -69.764 Base-Backbone interact. energy: -1.114 local terms energy: -124.833255 where: bonds (distance) C4'-P energy: -35.875 bonds (distance) P-C4' energy: -36.591 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -22.361 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: 4 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -707.274243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.274243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.274243 (E_RNA) where: Base-Base interactions energy: -468.864 where: short stacking energy: -219.801 Base-Backbone interact. energy: -0.412 local terms energy: -237.998001 where: bonds (distance) C4'-P energy: -47.601 bonds (distance) P-C4' energy: -45.025 flat angles C4'-P-C4' energy: -50.863 flat angles P-C4'-P energy: -34.402 tors. eta vs tors. theta energy: -60.107 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: 7 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -652.186645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.186645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.186645 (E_RNA) where: Base-Base interactions energy: -428.583 where: short stacking energy: -210.385 Base-Backbone interact. energy: -0.418 local terms energy: -223.185593 where: bonds (distance) C4'-P energy: -34.456 bonds (distance) P-C4' energy: -48.719 flat angles C4'-P-C4' energy: -47.569 flat angles P-C4'-P energy: -36.982 tors. eta vs tors. theta energy: -55.459 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: 5 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -612.837305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.837305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.837305 (E_RNA) where: Base-Base interactions energy: -408.021 where: short stacking energy: -194.694 Base-Backbone interact. energy: -0.144 local terms energy: -204.672463 where: bonds (distance) C4'-P energy: -36.208 bonds (distance) P-C4' energy: -41.666 flat angles C4'-P-C4' energy: -43.898 flat angles P-C4'-P energy: -31.673 tors. eta vs tors. theta energy: -51.227 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: 10 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -526.447280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.447280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.447280 (E_RNA) where: Base-Base interactions energy: -339.972 where: short stacking energy: -169.979 Base-Backbone interact. energy: -0.891 local terms energy: -185.583838 where: bonds (distance) C4'-P energy: -38.608 bonds (distance) P-C4' energy: -32.926 flat angles C4'-P-C4' energy: -48.541 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -40.123 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: 5, replica: 2 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -522.058293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.058293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.058293 (E_RNA) where: Base-Base interactions energy: -336.592 where: short stacking energy: -167.307 Base-Backbone interact. energy: -0.387 local terms energy: -185.080191 where: bonds (distance) C4'-P energy: -36.470 bonds (distance) P-C4' energy: -45.433 flat angles C4'-P-C4' energy: -44.216 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -36.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -368.973074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.973074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.973074 (E_RNA) where: Base-Base interactions energy: -203.012 where: short stacking energy: -113.496 Base-Backbone interact. energy: -0.259 local terms energy: -165.702843 where: bonds (distance) C4'-P energy: -37.790 bonds (distance) P-C4' energy: -47.302 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -21.543 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: 7, replica: 8 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -387.692368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.692368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.692368 (E_RNA) where: Base-Base interactions energy: -216.858 where: short stacking energy: -127.795 Base-Backbone interact. energy: 0.578 local terms energy: -171.412113 where: bonds (distance) C4'-P energy: -42.784 bonds (distance) P-C4' energy: -39.808 flat angles C4'-P-C4' energy: -37.135 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -27.780 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: 8, replica: 6 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -279.255258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.255258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.255258 (E_RNA) where: Base-Base interactions energy: -143.079 where: short stacking energy: -101.151 Base-Backbone interact. energy: -0.298 local terms energy: -135.878299 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -37.161 flat angles C4'-P-C4' energy: -36.039 flat angles P-C4'-P energy: -31.721 tors. eta vs tors. theta energy: -8.424 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: 9, replica: 3 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -232.953615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.953615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.953615 (E_RNA) where: Base-Base interactions energy: -84.198 where: short stacking energy: -77.168 Base-Backbone interact. energy: 0.298 local terms energy: -149.053294 where: bonds (distance) C4'-P energy: -40.358 bonds (distance) P-C4' energy: -42.399 flat angles C4'-P-C4' energy: -37.362 flat angles P-C4'-P energy: -28.683 tors. eta vs tors. theta energy: -0.250 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: 1 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -209.143589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.143589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.143589 (E_RNA) where: Base-Base interactions energy: -79.392 where: short stacking energy: -68.387 Base-Backbone interact. energy: 5.141 local terms energy: -134.892918 where: bonds (distance) C4'-P energy: -46.100 bonds (distance) P-C4' energy: -33.093 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -29.792 tors. eta vs tors. theta energy: -1.158 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: 1, replica: 4 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -664.373946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.373946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.373946 (E_RNA) where: Base-Base interactions energy: -447.782 where: short stacking energy: -192.343 Base-Backbone interact. energy: -0.366 local terms energy: -216.225600 where: bonds (distance) C4'-P energy: -42.974 bonds (distance) P-C4' energy: -47.957 flat angles C4'-P-C4' energy: -45.222 flat angles P-C4'-P energy: -31.053 tors. eta vs tors. theta energy: -49.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -628.314562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.314562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.314562 (E_RNA) where: Base-Base interactions energy: -421.029 where: short stacking energy: -189.533 Base-Backbone interact. energy: 0.816 local terms energy: -208.101654 where: bonds (distance) C4'-P energy: -45.218 bonds (distance) P-C4' energy: -43.803 flat angles C4'-P-C4' energy: -45.137 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -46.557 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: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -627.905608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.905608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.905608 (E_RNA) where: Base-Base interactions energy: -414.911 where: short stacking energy: -197.979 Base-Backbone interact. energy: -1.133 local terms energy: -211.861147 where: bonds (distance) C4'-P energy: -36.412 bonds (distance) P-C4' energy: -43.575 flat angles C4'-P-C4' energy: -45.618 flat angles P-C4'-P energy: -31.954 tors. eta vs tors. theta energy: -54.303 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: 10 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -531.317154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.317154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.317154 (E_RNA) where: Base-Base interactions energy: -340.510 where: short stacking energy: -171.580 Base-Backbone interact. energy: -0.585 local terms energy: -190.222151 where: bonds (distance) C4'-P energy: -37.142 bonds (distance) P-C4' energy: -49.760 flat angles C4'-P-C4' energy: -39.703 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -40.362 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: 5, replica: 2 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -539.602593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.602593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.602593 (E_RNA) where: Base-Base interactions energy: -331.536 where: short stacking energy: -168.548 Base-Backbone interact. energy: -1.467 local terms energy: -206.599347 where: bonds (distance) C4'-P energy: -41.115 bonds (distance) P-C4' energy: -47.083 flat angles C4'-P-C4' energy: -49.910 flat angles P-C4'-P energy: -28.295 tors. eta vs tors. theta energy: -40.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -385.959059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.959059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.959059 (E_RNA) where: Base-Base interactions energy: -230.087 where: short stacking energy: -123.373 Base-Backbone interact. energy: -1.300 local terms energy: -154.572494 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -48.358 flat angles C4'-P-C4' energy: -40.170 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -16.425 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: 7, replica: 8 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -362.723638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.723638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.723638 (E_RNA) where: Base-Base interactions energy: -211.344 where: short stacking energy: -124.908 Base-Backbone interact. energy: 1.822 local terms energy: -153.201243 where: bonds (distance) C4'-P energy: -42.955 bonds (distance) P-C4' energy: -45.733 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -18.141 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: 8, replica: 6 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -255.562761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.562761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.562761 (E_RNA) where: Base-Base interactions energy: -104.005 where: short stacking energy: -91.820 Base-Backbone interact. energy: -0.753 local terms energy: -150.804909 where: bonds (distance) C4'-P energy: -41.168 bonds (distance) P-C4' energy: -43.880 flat angles C4'-P-C4' energy: -39.131 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -7.861 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: 9, replica: 1 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -266.975659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.975659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.975659 (E_RNA) where: Base-Base interactions energy: -107.346 where: short stacking energy: -82.221 Base-Backbone interact. energy: -0.086 local terms energy: -159.543541 where: bonds (distance) C4'-P energy: -36.129 bonds (distance) P-C4' energy: -43.367 flat angles C4'-P-C4' energy: -41.749 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -11.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -197.076478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.076478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.076478 (E_RNA) where: Base-Base interactions energy: -64.612 where: short stacking energy: -60.709 Base-Backbone interact. energy: -0.635 local terms energy: -131.829514 where: bonds (distance) C4'-P energy: -40.133 bonds (distance) P-C4' energy: -44.259 flat angles C4'-P-C4' energy: -38.289 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: 4.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -658.975221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.975221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.975221 (E_RNA) where: Base-Base interactions energy: -430.500 where: short stacking energy: -207.602 Base-Backbone interact. energy: -0.733 local terms energy: -227.741960 where: bonds (distance) C4'-P energy: -47.350 bonds (distance) P-C4' energy: -42.074 flat angles C4'-P-C4' energy: -49.160 flat angles P-C4'-P energy: -39.112 tors. eta vs tors. theta energy: -50.045 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: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -634.841671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.841671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.841671 (E_RNA) where: Base-Base interactions energy: -408.919 where: short stacking energy: -198.444 Base-Backbone interact. energy: -1.338 local terms energy: -224.584020 where: bonds (distance) C4'-P energy: -44.504 bonds (distance) P-C4' energy: -46.685 flat angles C4'-P-C4' energy: -47.708 flat angles P-C4'-P energy: -28.592 tors. eta vs tors. theta energy: -57.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -629.302444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.302444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.302444 (E_RNA) where: Base-Base interactions energy: -417.951 where: short stacking energy: -191.985 Base-Backbone interact. energy: -2.186 local terms energy: -209.165490 where: bonds (distance) C4'-P energy: -40.892 bonds (distance) P-C4' energy: -37.038 flat angles C4'-P-C4' energy: -43.313 flat angles P-C4'-P energy: -32.827 tors. eta vs tors. theta energy: -55.095 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: 10 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -568.703810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.703810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.703810 (E_RNA) where: Base-Base interactions energy: -350.800 where: short stacking energy: -186.844 Base-Backbone interact. energy: -4.678 local terms energy: -213.226094 where: bonds (distance) C4'-P energy: -39.810 bonds (distance) P-C4' energy: -48.026 flat angles C4'-P-C4' energy: -43.047 flat angles P-C4'-P energy: -32.450 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: 5, replica: 2 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -534.117785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.117785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.117785 (E_RNA) where: Base-Base interactions energy: -333.520 where: short stacking energy: -167.285 Base-Backbone interact. energy: -1.443 local terms energy: -199.154164 where: bonds (distance) C4'-P energy: -35.528 bonds (distance) P-C4' energy: -36.551 flat angles C4'-P-C4' energy: -47.833 flat angles P-C4'-P energy: -32.432 tors. eta vs tors. theta energy: -46.810 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: 6, replica: 9 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -414.274354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.274354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.274354 (E_RNA) where: Base-Base interactions energy: -237.691 where: short stacking energy: -142.032 Base-Backbone interact. energy: -0.294 local terms energy: -176.289171 where: bonds (distance) C4'-P energy: -36.520 bonds (distance) P-C4' energy: -47.288 flat angles C4'-P-C4' energy: -34.741 flat angles P-C4'-P energy: -36.010 tors. eta vs tors. theta energy: -21.730 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: 7, replica: 8 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -310.839896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.839896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.839896 (E_RNA) where: Base-Base interactions energy: -173.040 where: short stacking energy: -116.658 Base-Backbone interact. energy: 1.613 local terms energy: -139.412252 where: bonds (distance) C4'-P energy: -39.528 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -23.617 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: 8, replica: 1 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -290.995486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.995486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.995486 (E_RNA) where: Base-Base interactions energy: -144.961 where: short stacking energy: -96.632 Base-Backbone interact. energy: -0.367 local terms energy: -145.666822 where: bonds (distance) C4'-P energy: -33.501 bonds (distance) P-C4' energy: -41.800 flat angles C4'-P-C4' energy: -38.790 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -10.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -216.974238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.974238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.974238 (E_RNA) where: Base-Base interactions energy: -74.810 where: short stacking energy: -72.664 Base-Backbone interact. energy: -1.073 local terms energy: -141.091052 where: bonds (distance) C4'-P energy: -38.737 bonds (distance) P-C4' energy: -38.650 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -5.742 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: 10, replica: 3 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -210.897989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.897989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.897989 (E_RNA) where: Base-Base interactions energy: -80.648 where: short stacking energy: -75.828 Base-Backbone interact. energy: 1.585 local terms energy: -131.835197 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -40.108 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -8.204 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: 5 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -660.686500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.686500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.686500 (E_RNA) where: Base-Base interactions energy: -430.711 where: short stacking energy: -214.935 Base-Backbone interact. energy: -0.930 local terms energy: -229.044991 where: bonds (distance) C4'-P energy: -43.953 bonds (distance) P-C4' energy: -43.853 flat angles C4'-P-C4' energy: -48.666 flat angles P-C4'-P energy: -35.519 tors. eta vs tors. theta energy: -57.054 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: 4 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -656.785658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.785658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.785658 (E_RNA) where: Base-Base interactions energy: -425.877 where: short stacking energy: -216.675 Base-Backbone interact. energy: -2.035 local terms energy: -228.873636 where: bonds (distance) C4'-P energy: -42.100 bonds (distance) P-C4' energy: -46.052 flat angles C4'-P-C4' energy: -49.662 flat angles P-C4'-P energy: -33.868 tors. eta vs tors. theta energy: -57.192 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: 7 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -629.347335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.347335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.347335 (E_RNA) where: Base-Base interactions energy: -405.304 where: short stacking energy: -208.283 Base-Backbone interact. energy: -1.384 local terms energy: -222.659570 where: bonds (distance) C4'-P energy: -41.735 bonds (distance) P-C4' energy: -45.981 flat angles C4'-P-C4' energy: -51.017 flat angles P-C4'-P energy: -31.780 tors. eta vs tors. theta energy: -52.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -582.657483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.657483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.657483 (E_RNA) where: Base-Base interactions energy: -365.574 where: short stacking energy: -197.140 Base-Backbone interact. energy: -1.762 local terms energy: -215.321734 where: bonds (distance) C4'-P energy: -45.040 bonds (distance) P-C4' energy: -44.120 flat angles C4'-P-C4' energy: -38.074 flat angles P-C4'-P energy: -32.634 tors. eta vs tors. theta energy: -55.454 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: 5, replica: 2 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -547.997931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.997931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.997931 (E_RNA) where: Base-Base interactions energy: -348.278 where: short stacking energy: -178.821 Base-Backbone interact. energy: -0.682 local terms energy: -199.037984 where: bonds (distance) C4'-P energy: -43.535 bonds (distance) P-C4' energy: -41.803 flat angles C4'-P-C4' energy: -40.870 flat angles P-C4'-P energy: -31.301 tors. eta vs tors. theta energy: -41.529 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: 6, replica: 9 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -428.452580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.452580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.452580 (E_RNA) where: Base-Base interactions energy: -250.133 where: short stacking energy: -117.681 Base-Backbone interact. energy: 4.445 local terms energy: -182.764356 where: bonds (distance) C4'-P energy: -44.766 bonds (distance) P-C4' energy: -36.646 flat angles C4'-P-C4' energy: -40.479 flat angles P-C4'-P energy: -34.297 tors. eta vs tors. theta energy: -26.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -320.528355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.528355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.528355 (E_RNA) where: Base-Base interactions energy: -161.815 where: short stacking energy: -87.534 Base-Backbone interact. energy: -0.851 local terms energy: -157.862802 where: bonds (distance) C4'-P energy: -39.196 bonds (distance) P-C4' energy: -45.935 flat angles C4'-P-C4' energy: -40.214 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -6.040 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: 8, replica: 1 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -296.646497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.646497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.646497 (E_RNA) where: Base-Base interactions energy: -155.957 where: short stacking energy: -112.391 Base-Backbone interact. energy: -0.580 local terms energy: -140.110006 where: bonds (distance) C4'-P energy: -38.981 bonds (distance) P-C4' energy: -33.008 flat angles C4'-P-C4' energy: -38.431 flat angles P-C4'-P energy: -20.898 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: 9, replica: 3 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -217.437335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.437335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.437335 (E_RNA) where: Base-Base interactions energy: -85.793 where: short stacking energy: -72.251 Base-Backbone interact. energy: -0.574 local terms energy: -131.070315 where: bonds (distance) C4'-P energy: -38.661 bonds (distance) P-C4' energy: -44.324 flat angles C4'-P-C4' energy: -35.997 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: 0.204 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: 10, replica: 6 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -212.646323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.646323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.646323 (E_RNA) where: Base-Base interactions energy: -79.862 where: short stacking energy: -78.707 Base-Backbone interact. energy: 0.074 local terms energy: -132.857853 where: bonds (distance) C4'-P energy: -35.622 bonds (distance) P-C4' energy: -34.294 flat angles C4'-P-C4' energy: -39.670 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -6.581 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: 1, replica: 5 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -675.405143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.405143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.405143 (E_RNA) where: Base-Base interactions energy: -428.010 where: short stacking energy: -207.080 Base-Backbone interact. energy: -1.172 local terms energy: -246.223294 where: bonds (distance) C4'-P energy: -51.949 bonds (distance) P-C4' energy: -54.082 flat angles C4'-P-C4' energy: -50.438 flat angles P-C4'-P energy: -34.527 tors. eta vs tors. theta energy: -55.227 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: 7 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -633.193848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.193848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.193848 (E_RNA) where: Base-Base interactions energy: -419.780 where: short stacking energy: -193.655 Base-Backbone interact. energy: -0.941 local terms energy: -212.472563 where: bonds (distance) C4'-P energy: -43.778 bonds (distance) P-C4' energy: -40.950 flat angles C4'-P-C4' energy: -48.516 flat angles P-C4'-P energy: -28.201 tors. eta vs tors. theta energy: -51.029 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: 4 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -626.135862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.135862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.135862 (E_RNA) where: Base-Base interactions energy: -406.442 where: short stacking energy: -209.828 Base-Backbone interact. energy: -1.898 local terms energy: -217.795621 where: bonds (distance) C4'-P energy: -45.231 bonds (distance) P-C4' energy: -38.831 flat angles C4'-P-C4' energy: -45.096 flat angles P-C4'-P energy: -31.002 tors. eta vs tors. theta energy: -57.635 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: 2 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -570.480620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.480620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.480620 (E_RNA) where: Base-Base interactions energy: -371.932 where: short stacking energy: -171.924 Base-Backbone interact. energy: -1.330 local terms energy: -197.218549 where: bonds (distance) C4'-P energy: -34.237 bonds (distance) P-C4' energy: -47.275 flat angles C4'-P-C4' energy: -45.438 flat angles P-C4'-P energy: -30.392 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: 5, replica: 10 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -526.735788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.735788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.735788 (E_RNA) where: Base-Base interactions energy: -322.696 where: short stacking energy: -164.312 Base-Backbone interact. energy: -2.362 local terms energy: -201.678219 where: bonds (distance) C4'-P energy: -39.125 bonds (distance) P-C4' energy: -42.313 flat angles C4'-P-C4' energy: -42.263 flat angles P-C4'-P energy: -27.931 tors. eta vs tors. theta energy: -50.046 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: 6, replica: 9 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -420.078469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.078469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.078469 (E_RNA) where: Base-Base interactions energy: -252.774 where: short stacking energy: -99.611 Base-Backbone interact. energy: -2.297 local terms energy: -165.008199 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -52.721 flat angles C4'-P-C4' energy: -37.952 flat angles P-C4'-P energy: -29.009 tors. eta vs tors. theta energy: -17.116 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: 7, replica: 8 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -332.086884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.086884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.086884 (E_RNA) where: Base-Base interactions energy: -173.385 where: short stacking energy: -111.139 Base-Backbone interact. energy: -0.257 local terms energy: -158.445386 where: bonds (distance) C4'-P energy: -42.919 bonds (distance) P-C4' energy: -42.119 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -18.868 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: 8, replica: 1 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -316.170765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.170765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.170765 (E_RNA) where: Base-Base interactions energy: -153.708 where: short stacking energy: -93.097 Base-Backbone interact. energy: -1.631 local terms energy: -160.831726 where: bonds (distance) C4'-P energy: -41.589 bonds (distance) P-C4' energy: -39.701 flat angles C4'-P-C4' energy: -42.238 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -10.069 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: 9, replica: 3 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -235.894514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.894514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.894514 (E_RNA) where: Base-Base interactions energy: -104.360 where: short stacking energy: -81.336 Base-Backbone interact. energy: -1.395 local terms energy: -130.139956 where: bonds (distance) C4'-P energy: -31.966 bonds (distance) P-C4' energy: -31.145 flat angles C4'-P-C4' energy: -37.763 flat angles P-C4'-P energy: -25.664 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: 6 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -200.309329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.309329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.309329 (E_RNA) where: Base-Base interactions energy: -88.159 where: short stacking energy: -61.883 Base-Backbone interact. energy: 0.145 local terms energy: -112.296061 where: bonds (distance) C4'-P energy: -36.866 bonds (distance) P-C4' energy: -41.648 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: 8.608 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: 1, replica: 7 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -656.895548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.895548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.895548 (E_RNA) where: Base-Base interactions energy: -426.967 where: short stacking energy: -193.063 Base-Backbone interact. energy: -1.251 local terms energy: -228.676694 where: bonds (distance) C4'-P energy: -34.283 bonds (distance) P-C4' energy: -53.166 flat angles C4'-P-C4' energy: -53.298 flat angles P-C4'-P energy: -35.664 tors. eta vs tors. theta energy: -52.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -657.350580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.350580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.350580 (E_RNA) where: Base-Base interactions energy: -429.145 where: short stacking energy: -205.397 Base-Backbone interact. energy: 0.624 local terms energy: -228.828853 where: bonds (distance) C4'-P energy: -43.313 bonds (distance) P-C4' energy: -43.904 flat angles C4'-P-C4' energy: -51.351 flat angles P-C4'-P energy: -35.376 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: 3, replica: 2 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -577.823731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.823731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.823731 (E_RNA) where: Base-Base interactions energy: -369.617 where: short stacking energy: -165.495 Base-Backbone interact. energy: -1.468 local terms energy: -206.738993 where: bonds (distance) C4'-P energy: -44.911 bonds (distance) P-C4' energy: -42.462 flat angles C4'-P-C4' energy: -45.460 flat angles P-C4'-P energy: -36.264 tors. eta vs tors. theta energy: -37.642 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: 4, replica: 4 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -608.875817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.875817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.875817 (E_RNA) where: Base-Base interactions energy: -383.379 where: short stacking energy: -189.611 Base-Backbone interact. energy: 0.258 local terms energy: -225.754379 where: bonds (distance) C4'-P energy: -46.932 bonds (distance) P-C4' energy: -40.528 flat angles C4'-P-C4' energy: -48.450 flat angles P-C4'-P energy: -31.809 tors. eta vs tors. theta energy: -58.036 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: 10 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -512.510150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.510150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.510150 (E_RNA) where: Base-Base interactions energy: -318.205 where: short stacking energy: -160.859 Base-Backbone interact. energy: -1.669 local terms energy: -192.636219 where: bonds (distance) C4'-P energy: -43.941 bonds (distance) P-C4' energy: -49.268 flat angles C4'-P-C4' energy: -40.182 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -33.397 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: 9 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -433.964904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.964904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.964904 (E_RNA) where: Base-Base interactions energy: -242.205 where: short stacking energy: -119.212 Base-Backbone interact. energy: -1.628 local terms energy: -190.132156 where: bonds (distance) C4'-P energy: -39.691 bonds (distance) P-C4' energy: -43.882 flat angles C4'-P-C4' energy: -48.483 flat angles P-C4'-P energy: -29.080 tors. eta vs tors. theta energy: -28.995 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: 7, replica: 8 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -305.306340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.306340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.306340 (E_RNA) where: Base-Base interactions energy: -136.953 where: short stacking energy: -89.758 Base-Backbone interact. energy: -2.117 local terms energy: -166.236090 where: bonds (distance) C4'-P energy: -34.407 bonds (distance) P-C4' energy: -49.562 flat angles C4'-P-C4' energy: -39.858 flat angles P-C4'-P energy: -28.232 tors. eta vs tors. theta energy: -14.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -318.722918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.722918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.722918 (E_RNA) where: Base-Base interactions energy: -155.585 where: short stacking energy: -101.851 Base-Backbone interact. energy: -0.498 local terms energy: -162.640307 where: bonds (distance) C4'-P energy: -36.934 bonds (distance) P-C4' energy: -45.875 flat angles C4'-P-C4' energy: -40.230 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -14.257 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: 6 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -221.280366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.280366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.280366 (E_RNA) where: Base-Base interactions energy: -83.282 where: short stacking energy: -70.651 Base-Backbone interact. energy: -1.265 local terms energy: -136.733558 where: bonds (distance) C4'-P energy: -37.919 bonds (distance) P-C4' energy: -47.903 flat angles C4'-P-C4' energy: -35.400 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: 4.410 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: 10, replica: 3 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -205.105449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.105449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.105449 (E_RNA) where: Base-Base interactions energy: -63.433 where: short stacking energy: -63.437 Base-Backbone interact. energy: 0.153 local terms energy: -141.825893 where: bonds (distance) C4'-P energy: -42.713 bonds (distance) P-C4' energy: -46.718 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: 0.971 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: 7 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -667.765522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.765522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.765522 (E_RNA) where: Base-Base interactions energy: -432.456 where: short stacking energy: -198.062 Base-Backbone interact. energy: 0.678 local terms energy: -235.987920 where: bonds (distance) C4'-P energy: -47.684 bonds (distance) P-C4' energy: -53.510 flat angles C4'-P-C4' energy: -45.559 flat angles P-C4'-P energy: -35.029 tors. eta vs tors. theta energy: -54.206 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: 2, replica: 5 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -650.240182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.240182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.240182 (E_RNA) where: Base-Base interactions energy: -435.321 where: short stacking energy: -189.399 Base-Backbone interact. energy: 0.857 local terms energy: -215.775812 where: bonds (distance) C4'-P energy: -46.997 bonds (distance) P-C4' energy: -32.840 flat angles C4'-P-C4' energy: -48.940 flat angles P-C4'-P energy: -36.628 tors. eta vs tors. theta energy: -50.371 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: 3, replica: 2 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -574.959027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.959027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.959027 (E_RNA) where: Base-Base interactions energy: -371.154 where: short stacking energy: -161.405 Base-Backbone interact. energy: -2.515 local terms energy: -201.290173 where: bonds (distance) C4'-P energy: -43.324 bonds (distance) P-C4' energy: -48.620 flat angles C4'-P-C4' energy: -42.785 flat angles P-C4'-P energy: -29.153 tors. eta vs tors. theta energy: -37.408 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: 4, replica: 4 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -572.988511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.988511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.988511 (E_RNA) where: Base-Base interactions energy: -370.577 where: short stacking energy: -181.032 Base-Backbone interact. energy: 0.196 local terms energy: -202.607059 where: bonds (distance) C4'-P energy: -37.412 bonds (distance) P-C4' energy: -36.687 flat angles C4'-P-C4' energy: -54.023 flat angles P-C4'-P energy: -32.126 tors. eta vs tors. theta energy: -42.359 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: 5, replica: 10 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -512.103832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.103832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.103832 (E_RNA) where: Base-Base interactions energy: -327.882 where: short stacking energy: -157.615 Base-Backbone interact. energy: 0.488 local terms energy: -184.710156 where: bonds (distance) C4'-P energy: -33.637 bonds (distance) P-C4' energy: -39.469 flat angles C4'-P-C4' energy: -39.768 flat angles P-C4'-P energy: -37.069 tors. eta vs tors. theta energy: -34.767 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: 9 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -433.797177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.797177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.797177 (E_RNA) where: Base-Base interactions energy: -279.380 where: short stacking energy: -140.013 Base-Backbone interact. energy: 0.320 local terms energy: -154.737535 where: bonds (distance) C4'-P energy: -37.165 bonds (distance) P-C4' energy: -42.494 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -18.174 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: 7, replica: 8 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -352.809284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.809284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.809284 (E_RNA) where: Base-Base interactions energy: -189.996 where: short stacking energy: -119.471 Base-Backbone interact. energy: -0.397 local terms energy: -162.415998 where: bonds (distance) C4'-P energy: -42.944 bonds (distance) P-C4' energy: -46.714 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -28.957 tors. eta vs tors. theta energy: -11.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -282.210001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.210001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.210001 (E_RNA) where: Base-Base interactions energy: -146.985 where: short stacking energy: -86.284 Base-Backbone interact. energy: 0.388 local terms energy: -135.612794 where: bonds (distance) C4'-P energy: -30.907 bonds (distance) P-C4' energy: -37.143 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -11.544 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: 6 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -213.447003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.447003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.447003 (E_RNA) where: Base-Base interactions energy: -87.757 where: short stacking energy: -59.768 Base-Backbone interact. energy: 1.612 local terms energy: -127.302281 where: bonds (distance) C4'-P energy: -39.124 bonds (distance) P-C4' energy: -47.800 flat angles C4'-P-C4' energy: -41.884 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: 19.464 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: 3 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -211.146761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.146761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.146761 (E_RNA) where: Base-Base interactions energy: -88.197 where: short stacking energy: -79.760 Base-Backbone interact. energy: -0.267 local terms energy: -122.682544 where: bonds (distance) C4'-P energy: -32.095 bonds (distance) P-C4' energy: -32.139 flat angles C4'-P-C4' energy: -39.760 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -0.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -679.935936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.935936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.935936 (E_RNA) where: Base-Base interactions energy: -449.309 where: short stacking energy: -208.438 Base-Backbone interact. energy: -2.643 local terms energy: -227.983886 where: bonds (distance) C4'-P energy: -41.502 bonds (distance) P-C4' energy: -39.887 flat angles C4'-P-C4' energy: -54.439 flat angles P-C4'-P energy: -29.576 tors. eta vs tors. theta energy: -62.580 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: 7 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -675.360783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.360783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.360783 (E_RNA) where: Base-Base interactions energy: -453.094 where: short stacking energy: -191.652 Base-Backbone interact. energy: -1.480 local terms energy: -220.787078 where: bonds (distance) C4'-P energy: -40.684 bonds (distance) P-C4' energy: -41.801 flat angles C4'-P-C4' energy: -46.246 flat angles P-C4'-P energy: -39.078 tors. eta vs tors. theta energy: -52.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -590.550604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.550604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.550604 (E_RNA) where: Base-Base interactions energy: -370.029 where: short stacking energy: -167.140 Base-Backbone interact. energy: -1.958 local terms energy: -218.564067 where: bonds (distance) C4'-P energy: -48.319 bonds (distance) P-C4' energy: -47.866 flat angles C4'-P-C4' energy: -51.238 flat angles P-C4'-P energy: -29.554 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: 4, replica: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -573.124258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.124258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.124258 (E_RNA) where: Base-Base interactions energy: -368.500 where: short stacking energy: -172.747 Base-Backbone interact. energy: -0.935 local terms energy: -203.689639 where: bonds (distance) C4'-P energy: -43.392 bonds (distance) P-C4' energy: -46.190 flat angles C4'-P-C4' energy: -39.601 flat angles P-C4'-P energy: -31.642 tors. eta vs tors. theta energy: -42.864 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: 5, replica: 10 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -486.958605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.958605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.958605 (E_RNA) where: Base-Base interactions energy: -306.585 where: short stacking energy: -147.391 Base-Backbone interact. energy: -0.944 local terms energy: -179.429601 where: bonds (distance) C4'-P energy: -40.535 bonds (distance) P-C4' energy: -34.773 flat angles C4'-P-C4' energy: -48.394 flat angles P-C4'-P energy: -28.266 tors. eta vs tors. theta energy: -27.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -429.364836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.364836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.364836 (E_RNA) where: Base-Base interactions energy: -249.556 where: short stacking energy: -130.468 Base-Backbone interact. energy: 0.054 local terms energy: -179.863386 where: bonds (distance) C4'-P energy: -48.547 bonds (distance) P-C4' energy: -36.496 flat angles C4'-P-C4' energy: -46.915 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -25.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -386.183807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.183807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.183807 (E_RNA) where: Base-Base interactions energy: -224.835 where: short stacking energy: -117.780 Base-Backbone interact. energy: -1.360 local terms energy: -159.988757 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -50.862 flat angles C4'-P-C4' energy: -43.404 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -18.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -309.945469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.945469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.945469 (E_RNA) where: Base-Base interactions energy: -164.076 where: short stacking energy: -95.758 Base-Backbone interact. energy: 2.491 local terms energy: -148.361280 where: bonds (distance) C4'-P energy: -35.769 bonds (distance) P-C4' energy: -38.378 flat angles C4'-P-C4' energy: -42.287 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -10.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -208.781404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.781404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.781404 (E_RNA) where: Base-Base interactions energy: -70.187 where: short stacking energy: -68.194 Base-Backbone interact. energy: -0.478 local terms energy: -138.116315 where: bonds (distance) C4'-P energy: -39.841 bonds (distance) P-C4' energy: -40.550 flat angles C4'-P-C4' energy: -38.255 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: 0.286 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: 6 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -207.464807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.464807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.464807 (E_RNA) where: Base-Base interactions energy: -84.351 where: short stacking energy: -59.728 Base-Backbone interact. energy: -1.573 local terms energy: -121.540826 where: bonds (distance) C4'-P energy: -37.383 bonds (distance) P-C4' energy: -33.889 flat angles C4'-P-C4' energy: -36.686 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: 6.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -685.062138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.062138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.062138 (E_RNA) where: Base-Base interactions energy: -440.912 where: short stacking energy: -202.823 Base-Backbone interact. energy: -0.693 local terms energy: -243.456840 where: bonds (distance) C4'-P energy: -44.558 bonds (distance) P-C4' energy: -51.148 flat angles C4'-P-C4' energy: -51.290 flat angles P-C4'-P energy: -34.222 tors. eta vs tors. theta energy: -62.239 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: 2, replica: 7 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -677.122635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.122635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.122635 (E_RNA) where: Base-Base interactions energy: -439.760 where: short stacking energy: -182.784 Base-Backbone interact. energy: -2.160 local terms energy: -235.202658 where: bonds (distance) C4'-P energy: -42.939 bonds (distance) P-C4' energy: -48.756 flat angles C4'-P-C4' energy: -53.911 flat angles P-C4'-P energy: -37.364 tors. eta vs tors. theta energy: -52.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -597.371514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.371514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.371514 (E_RNA) where: Base-Base interactions energy: -385.315 where: short stacking energy: -180.690 Base-Backbone interact. energy: 0.934 local terms energy: -212.990476 where: bonds (distance) C4'-P energy: -40.666 bonds (distance) P-C4' energy: -47.190 flat angles C4'-P-C4' energy: -45.008 flat angles P-C4'-P energy: -31.414 tors. eta vs tors. theta energy: -48.711 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: 4, replica: 4 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -588.256062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.256062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.256062 (E_RNA) where: Base-Base interactions energy: -391.669 where: short stacking energy: -188.381 Base-Backbone interact. energy: -1.584 local terms energy: -195.003546 where: bonds (distance) C4'-P energy: -38.119 bonds (distance) P-C4' energy: -45.835 flat angles C4'-P-C4' energy: -41.018 flat angles P-C4'-P energy: -33.110 tors. eta vs tors. theta energy: -36.923 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: 5, replica: 10 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -485.842823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.842823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.842823 (E_RNA) where: Base-Base interactions energy: -300.292 where: short stacking energy: -163.539 Base-Backbone interact. energy: 0.063 local terms energy: -185.613409 where: bonds (distance) C4'-P energy: -46.102 bonds (distance) P-C4' energy: -39.704 flat angles C4'-P-C4' energy: -40.775 flat angles P-C4'-P energy: -29.336 tors. eta vs tors. theta energy: -29.697 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: 6, replica: 9 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -442.835949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.835949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.835949 (E_RNA) where: Base-Base interactions energy: -254.719 where: short stacking energy: -144.754 Base-Backbone interact. energy: -1.373 local terms energy: -186.744619 where: bonds (distance) C4'-P energy: -44.039 bonds (distance) P-C4' energy: -41.005 flat angles C4'-P-C4' energy: -45.868 flat angles P-C4'-P energy: -31.773 tors. eta vs tors. theta energy: -24.060 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: 8 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -388.069300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.069300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.069300 (E_RNA) where: Base-Base interactions energy: -231.370 where: short stacking energy: -121.728 Base-Backbone interact. energy: -0.334 local terms energy: -156.364905 where: bonds (distance) C4'-P energy: -41.795 bonds (distance) P-C4' energy: -42.097 flat angles C4'-P-C4' energy: -37.074 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -12.028 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: 8, replica: 1 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -280.564320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.564320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.564320 (E_RNA) where: Base-Base interactions energy: -152.826 where: short stacking energy: -90.679 Base-Backbone interact. energy: -0.488 local terms energy: -127.250754 where: bonds (distance) C4'-P energy: -37.807 bonds (distance) P-C4' energy: -38.109 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -3.993 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: 3 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -218.406542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.406542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.406542 (E_RNA) where: Base-Base interactions energy: -85.100 where: short stacking energy: -84.833 Base-Backbone interact. energy: 1.131 local terms energy: -134.437474 where: bonds (distance) C4'-P energy: -44.960 bonds (distance) P-C4' energy: -34.231 flat angles C4'-P-C4' energy: -37.395 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -5.462 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: 6 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -214.346700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.346700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.346700 (E_RNA) where: Base-Base interactions energy: -90.796 where: short stacking energy: -75.316 Base-Backbone interact. energy: 2.318 local terms energy: -125.868366 where: bonds (distance) C4'-P energy: -41.281 bonds (distance) P-C4' energy: -40.784 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: 4.983 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: 1, replica: 5 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -675.223358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.223358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.223358 (E_RNA) where: Base-Base interactions energy: -451.104 where: short stacking energy: -207.913 Base-Backbone interact. energy: -1.544 local terms energy: -222.575634 where: bonds (distance) C4'-P energy: -39.110 bonds (distance) P-C4' energy: -51.172 flat angles C4'-P-C4' energy: -49.555 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -55.901 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: 7 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -682.661981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.661981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.661981 (E_RNA) where: Base-Base interactions energy: -459.179 where: short stacking energy: -200.641 Base-Backbone interact. energy: -1.097 local terms energy: -222.385533 where: bonds (distance) C4'-P energy: -40.961 bonds (distance) P-C4' energy: -48.620 flat angles C4'-P-C4' energy: -52.821 flat angles P-C4'-P energy: -33.165 tors. eta vs tors. theta energy: -46.818 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: 3, replica: 4 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -619.341450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.341450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.341450 (E_RNA) where: Base-Base interactions energy: -406.448 where: short stacking energy: -194.956 Base-Backbone interact. energy: -2.408 local terms energy: -210.485191 where: bonds (distance) C4'-P energy: -47.698 bonds (distance) P-C4' energy: -38.549 flat angles C4'-P-C4' energy: -48.075 flat angles P-C4'-P energy: -32.024 tors. eta vs tors. theta energy: -44.139 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: 4, replica: 2 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -570.096965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.096965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.096965 (E_RNA) where: Base-Base interactions energy: -365.931 where: short stacking energy: -158.856 Base-Backbone interact. energy: -0.051 local terms energy: -204.115433 where: bonds (distance) C4'-P energy: -40.325 bonds (distance) P-C4' energy: -47.267 flat angles C4'-P-C4' energy: -44.412 flat angles P-C4'-P energy: -33.737 tors. eta vs tors. theta energy: -38.376 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: 5, replica: 9 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -442.316139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.316139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.316139 (E_RNA) where: Base-Base interactions energy: -269.423 where: short stacking energy: -153.699 Base-Backbone interact. energy: -1.782 local terms energy: -171.110496 where: bonds (distance) C4'-P energy: -35.322 bonds (distance) P-C4' energy: -39.483 flat angles C4'-P-C4' energy: -39.316 flat angles P-C4'-P energy: -29.591 tors. eta vs tors. theta energy: -27.399 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: 6, replica: 10 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -442.607779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.607779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.607779 (E_RNA) where: Base-Base interactions energy: -262.604 where: short stacking energy: -134.044 Base-Backbone interact. energy: -1.502 local terms energy: -178.501727 where: bonds (distance) C4'-P energy: -36.712 bonds (distance) P-C4' energy: -42.828 flat angles C4'-P-C4' energy: -42.287 flat angles P-C4'-P energy: -29.438 tors. eta vs tors. theta energy: -27.237 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: 8 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -433.231667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.231667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.231667 (E_RNA) where: Base-Base interactions energy: -251.111 where: short stacking energy: -137.404 Base-Backbone interact. energy: 0.761 local terms energy: -182.881665 where: bonds (distance) C4'-P energy: -40.894 bonds (distance) P-C4' energy: -41.303 flat angles C4'-P-C4' energy: -34.653 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -40.150 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: 1 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -302.755816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.755816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.755816 (E_RNA) where: Base-Base interactions energy: -144.395 where: short stacking energy: -87.505 Base-Backbone interact. energy: 1.027 local terms energy: -159.388082 where: bonds (distance) C4'-P energy: -44.322 bonds (distance) P-C4' energy: -46.757 flat angles C4'-P-C4' energy: -35.680 flat angles P-C4'-P energy: -22.852 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: 9, replica: 6 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -247.401227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.401227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.401227 (E_RNA) where: Base-Base interactions energy: -104.542 where: short stacking energy: -73.303 Base-Backbone interact. energy: 2.208 local terms energy: -145.066576 where: bonds (distance) C4'-P energy: -45.047 bonds (distance) P-C4' energy: -40.322 flat angles C4'-P-C4' energy: -35.277 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -2.525 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: 10, replica: 3 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -219.264718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.264718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.264718 (E_RNA) where: Base-Base interactions energy: -80.254 where: short stacking energy: -66.439 Base-Backbone interact. energy: -0.251 local terms energy: -138.759808 where: bonds (distance) C4'-P energy: -39.800 bonds (distance) P-C4' energy: -45.653 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: 6.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -659.095821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.095821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.095821 (E_RNA) where: Base-Base interactions energy: -432.589 where: short stacking energy: -204.626 Base-Backbone interact. energy: 1.362 local terms energy: -227.867870 where: bonds (distance) C4'-P energy: -46.697 bonds (distance) P-C4' energy: -49.409 flat angles C4'-P-C4' energy: -48.711 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -56.294 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: 2, replica: 7 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -672.399601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.399601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.399601 (E_RNA) where: Base-Base interactions energy: -453.053 where: short stacking energy: -193.507 Base-Backbone interact. energy: -2.202 local terms energy: -217.144675 where: bonds (distance) C4'-P energy: -44.359 bonds (distance) P-C4' energy: -42.759 flat angles C4'-P-C4' energy: -41.409 flat angles P-C4'-P energy: -41.941 tors. eta vs tors. theta energy: -46.678 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: 3, replica: 4 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -608.469645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.469645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.469645 (E_RNA) where: Base-Base interactions energy: -398.483 where: short stacking energy: -201.189 Base-Backbone interact. energy: 0.172 local terms energy: -210.158819 where: bonds (distance) C4'-P energy: -43.195 bonds (distance) P-C4' energy: -35.348 flat angles C4'-P-C4' energy: -48.280 flat angles P-C4'-P energy: -33.479 tors. eta vs tors. theta energy: -49.856 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: 4, replica: 2 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -549.892501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.892501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.892501 (E_RNA) where: Base-Base interactions energy: -362.290 where: short stacking energy: -150.036 Base-Backbone interact. energy: -1.481 local terms energy: -186.121051 where: bonds (distance) C4'-P energy: -44.481 bonds (distance) P-C4' energy: -41.295 flat angles C4'-P-C4' energy: -37.721 flat angles P-C4'-P energy: -30.172 tors. eta vs tors. theta energy: -32.452 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: 5, replica: 9 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -457.411006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.411006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.411006 (E_RNA) where: Base-Base interactions energy: -261.201 where: short stacking energy: -159.782 Base-Backbone interact. energy: 0.562 local terms energy: -196.772037 where: bonds (distance) C4'-P energy: -44.839 bonds (distance) P-C4' energy: -35.075 flat angles C4'-P-C4' energy: -43.469 flat angles P-C4'-P energy: -28.447 tors. eta vs tors. theta energy: -44.943 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: 8 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -444.418540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.418540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.418540 (E_RNA) where: Base-Base interactions energy: -267.713 where: short stacking energy: -143.211 Base-Backbone interact. energy: -2.338 local terms energy: -174.367131 where: bonds (distance) C4'-P energy: -32.979 bonds (distance) P-C4' energy: -41.287 flat angles C4'-P-C4' energy: -42.602 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -32.762 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: 7, replica: 10 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -433.407166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.407166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.407166 (E_RNA) where: Base-Base interactions energy: -247.909 where: short stacking energy: -127.810 Base-Backbone interact. energy: 0.832 local terms energy: -186.329955 where: bonds (distance) C4'-P energy: -41.389 bonds (distance) P-C4' energy: -38.424 flat angles C4'-P-C4' energy: -41.823 flat angles P-C4'-P energy: -36.925 tors. eta vs tors. theta energy: -27.769 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: 8, replica: 1 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -270.316219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.316219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.316219 (E_RNA) where: Base-Base interactions energy: -133.482 where: short stacking energy: -77.305 Base-Backbone interact. energy: -0.776 local terms energy: -136.058778 where: bonds (distance) C4'-P energy: -39.346 bonds (distance) P-C4' energy: -44.596 flat angles C4'-P-C4' energy: -38.618 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: 1.015 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: 6 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -239.522926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.522926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.522926 (E_RNA) where: Base-Base interactions energy: -121.983 where: short stacking energy: -91.176 Base-Backbone interact. energy: -0.999 local terms energy: -116.540758 where: bonds (distance) C4'-P energy: -36.932 bonds (distance) P-C4' energy: -42.835 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -4.808 tors. eta vs tors. theta energy: -1.023 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: 10, replica: 3 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -206.439396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.439396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.439396 (E_RNA) where: Base-Base interactions energy: -76.360 where: short stacking energy: -61.688 Base-Backbone interact. energy: -1.045 local terms energy: -129.034325 where: bonds (distance) C4'-P energy: -37.230 bonds (distance) P-C4' energy: -41.336 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -7.951 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: 1, replica: 5 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -680.483925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.483925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.483925 (E_RNA) where: Base-Base interactions energy: -450.199 where: short stacking energy: -218.200 Base-Backbone interact. energy: -0.202 local terms energy: -230.083242 where: bonds (distance) C4'-P energy: -48.504 bonds (distance) P-C4' energy: -42.282 flat angles C4'-P-C4' energy: -49.099 flat angles P-C4'-P energy: -32.076 tors. eta vs tors. theta energy: -58.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -670.914467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.914467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.914467 (E_RNA) where: Base-Base interactions energy: -427.220 where: short stacking energy: -220.438 Base-Backbone interact. energy: -1.370 local terms energy: -242.324186 where: bonds (distance) C4'-P energy: -36.737 bonds (distance) P-C4' energy: -51.081 flat angles C4'-P-C4' energy: -50.636 flat angles P-C4'-P energy: -33.060 tors. eta vs tors. theta energy: -70.809 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: 3, replica: 4 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -603.080760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.080760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.080760 (E_RNA) where: Base-Base interactions energy: -395.056 where: short stacking energy: -190.909 Base-Backbone interact. energy: -0.009 local terms energy: -208.015634 where: bonds (distance) C4'-P energy: -48.295 bonds (distance) P-C4' energy: -44.985 flat angles C4'-P-C4' energy: -42.881 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -47.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -560.733321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.733321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.733321 (E_RNA) where: Base-Base interactions energy: -355.323 where: short stacking energy: -181.006 Base-Backbone interact. energy: 7.334 local terms energy: -212.743894 where: bonds (distance) C4'-P energy: -43.099 bonds (distance) P-C4' energy: -43.065 flat angles C4'-P-C4' energy: -47.305 flat angles P-C4'-P energy: -33.289 tors. eta vs tors. theta energy: -45.986 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: 5, replica: 9 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -431.028602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.028602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.028602 (E_RNA) where: Base-Base interactions energy: -233.375 where: short stacking energy: -142.834 Base-Backbone interact. energy: -1.641 local terms energy: -196.012327 where: bonds (distance) C4'-P energy: -42.424 bonds (distance) P-C4' energy: -42.120 flat angles C4'-P-C4' energy: -42.563 flat angles P-C4'-P energy: -30.300 tors. eta vs tors. theta energy: -38.605 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: 6, replica: 8 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -462.123604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.123604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.123604 (E_RNA) where: Base-Base interactions energy: -274.551 where: short stacking energy: -148.289 Base-Backbone interact. energy: 0.810 local terms energy: -188.382858 where: bonds (distance) C4'-P energy: -37.155 bonds (distance) P-C4' energy: -44.455 flat angles C4'-P-C4' energy: -37.359 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -42.316 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: 10 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -461.332552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.332552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.332552 (E_RNA) where: Base-Base interactions energy: -287.228 where: short stacking energy: -150.401 Base-Backbone interact. energy: -1.134 local terms energy: -172.970484 where: bonds (distance) C4'-P energy: -41.640 bonds (distance) P-C4' energy: -34.227 flat angles C4'-P-C4' energy: -43.126 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -33.762 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: 1 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -247.976623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.976623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.976623 (E_RNA) where: Base-Base interactions energy: -97.925 where: short stacking energy: -72.801 Base-Backbone interact. energy: -0.279 local terms energy: -149.772407 where: bonds (distance) C4'-P energy: -33.338 bonds (distance) P-C4' energy: -40.868 flat angles C4'-P-C4' energy: -46.146 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -7.760 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: 6 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -288.303463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.303463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.303463 (E_RNA) where: Base-Base interactions energy: -141.853 where: short stacking energy: -92.874 Base-Backbone interact. energy: -0.219 local terms energy: -146.231214 where: bonds (distance) C4'-P energy: -33.176 bonds (distance) P-C4' energy: -45.446 flat angles C4'-P-C4' energy: -38.410 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -5.564 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: 10, replica: 3 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -212.023028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.023028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.023028 (E_RNA) where: Base-Base interactions energy: -84.586 where: short stacking energy: -65.340 Base-Backbone interact. energy: -0.585 local terms energy: -126.851661 where: bonds (distance) C4'-P energy: -33.718 bonds (distance) P-C4' energy: -43.875 flat angles C4'-P-C4' energy: -36.815 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: 9.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -693.943402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.943402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.943402 (E_RNA) where: Base-Base interactions energy: -464.685 where: short stacking energy: -213.105 Base-Backbone interact. energy: -2.475 local terms energy: -226.783635 where: bonds (distance) C4'-P energy: -36.697 bonds (distance) P-C4' energy: -53.037 flat angles C4'-P-C4' energy: -46.422 flat angles P-C4'-P energy: -28.733 tors. eta vs tors. theta energy: -61.895 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: 2, replica: 7 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -651.794562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.794562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.794562 (E_RNA) where: Base-Base interactions energy: -426.299 where: short stacking energy: -197.622 Base-Backbone interact. energy: -0.903 local terms energy: -224.592012 where: bonds (distance) C4'-P energy: -43.970 bonds (distance) P-C4' energy: -45.427 flat angles C4'-P-C4' energy: -46.720 flat angles P-C4'-P energy: -35.092 tors. eta vs tors. theta energy: -53.383 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: 3, replica: 4 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -607.194877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.194877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.194877 (E_RNA) where: Base-Base interactions energy: -383.747 where: short stacking energy: -179.843 Base-Backbone interact. energy: -0.773 local terms energy: -222.675631 where: bonds (distance) C4'-P energy: -42.503 bonds (distance) P-C4' energy: -47.479 flat angles C4'-P-C4' energy: -48.881 flat angles P-C4'-P energy: -31.737 tors. eta vs tors. theta energy: -52.076 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: 4, replica: 2 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -548.208831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.208831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.208831 (E_RNA) where: Base-Base interactions energy: -347.004 where: short stacking energy: -163.905 Base-Backbone interact. energy: -2.062 local terms energy: -199.142998 where: bonds (distance) C4'-P energy: -30.840 bonds (distance) P-C4' energy: -47.092 flat angles C4'-P-C4' energy: -52.255 flat angles P-C4'-P energy: -30.334 tors. eta vs tors. theta energy: -38.621 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: 9 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -423.633735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.633735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.633735 (E_RNA) where: Base-Base interactions energy: -246.632 where: short stacking energy: -133.773 Base-Backbone interact. energy: -1.016 local terms energy: -175.986132 where: bonds (distance) C4'-P energy: -41.098 bonds (distance) P-C4' energy: -39.760 flat angles C4'-P-C4' energy: -39.783 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -28.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -453.505439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.505439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.505439 (E_RNA) where: Base-Base interactions energy: -269.866 where: short stacking energy: -140.905 Base-Backbone interact. energy: -1.831 local terms energy: -181.808556 where: bonds (distance) C4'-P energy: -38.862 bonds (distance) P-C4' energy: -41.297 flat angles C4'-P-C4' energy: -41.363 flat angles P-C4'-P energy: -31.015 tors. eta vs tors. theta energy: -29.272 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: 10 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -411.095249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.095249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.095249 (E_RNA) where: Base-Base interactions energy: -249.719 where: short stacking energy: -125.653 Base-Backbone interact. energy: -0.690 local terms energy: -160.687137 where: bonds (distance) C4'-P energy: -34.292 bonds (distance) P-C4' energy: -38.284 flat angles C4'-P-C4' energy: -42.813 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -23.307 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: 8, replica: 6 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -293.459719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.459719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.459719 (E_RNA) where: Base-Base interactions energy: -148.552 where: short stacking energy: -91.995 Base-Backbone interact. energy: -0.436 local terms energy: -144.472146 where: bonds (distance) C4'-P energy: -45.000 bonds (distance) P-C4' energy: -39.374 flat angles C4'-P-C4' energy: -35.814 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -5.162 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: 1 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -255.352715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.352715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.352715 (E_RNA) where: Base-Base interactions energy: -98.194 where: short stacking energy: -69.215 Base-Backbone interact. energy: 0.836 local terms energy: -157.995067 where: bonds (distance) C4'-P energy: -39.087 bonds (distance) P-C4' energy: -43.146 flat angles C4'-P-C4' energy: -51.992 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: 1.044 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: 10, replica: 3 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -189.143145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.143145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.143145 (E_RNA) where: Base-Base interactions energy: -68.455 where: short stacking energy: -60.482 Base-Backbone interact. energy: 2.286 local terms energy: -122.973860 where: bonds (distance) C4'-P energy: -37.781 bonds (distance) P-C4' energy: -39.996 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: 1.404 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: 5 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -697.673397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.673397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.673397 (E_RNA) where: Base-Base interactions energy: -466.541 where: short stacking energy: -214.075 Base-Backbone interact. energy: -1.330 local terms energy: -229.801986 where: bonds (distance) C4'-P energy: -47.921 bonds (distance) P-C4' energy: -47.758 flat angles C4'-P-C4' energy: -48.700 flat angles P-C4'-P energy: -27.727 tors. eta vs tors. theta energy: -57.696 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: 7 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -661.316636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.316636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.316636 (E_RNA) where: Base-Base interactions energy: -431.411 where: short stacking energy: -216.063 Base-Backbone interact. energy: -1.250 local terms energy: -228.655768 where: bonds (distance) C4'-P energy: -43.780 bonds (distance) P-C4' energy: -46.641 flat angles C4'-P-C4' energy: -42.452 flat angles P-C4'-P energy: -31.665 tors. eta vs tors. theta energy: -64.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -610.404627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.404627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.404627 (E_RNA) where: Base-Base interactions energy: -399.854 where: short stacking energy: -203.233 Base-Backbone interact. energy: -0.294 local terms energy: -210.257324 where: bonds (distance) C4'-P energy: -38.185 bonds (distance) P-C4' energy: -40.204 flat angles C4'-P-C4' energy: -49.846 flat angles P-C4'-P energy: -29.470 tors. eta vs tors. theta energy: -52.552 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: 4, replica: 2 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -544.219335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.219335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.219335 (E_RNA) where: Base-Base interactions energy: -349.274 where: short stacking energy: -169.820 Base-Backbone interact. energy: -1.329 local terms energy: -193.615968 where: bonds (distance) C4'-P energy: -44.881 bonds (distance) P-C4' energy: -42.631 flat angles C4'-P-C4' energy: -40.471 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -39.380 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: 5, replica: 8 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -495.442567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.442567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.442567 (E_RNA) where: Base-Base interactions energy: -298.584 where: short stacking energy: -169.356 Base-Backbone interact. energy: -1.869 local terms energy: -194.989434 where: bonds (distance) C4'-P energy: -40.785 bonds (distance) P-C4' energy: -40.669 flat angles C4'-P-C4' energy: -47.452 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -42.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -440.548204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.548204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.548204 (E_RNA) where: Base-Base interactions energy: -255.952 where: short stacking energy: -134.464 Base-Backbone interact. energy: -0.905 local terms energy: -183.691010 where: bonds (distance) C4'-P energy: -38.017 bonds (distance) P-C4' energy: -39.234 flat angles C4'-P-C4' energy: -45.776 flat angles P-C4'-P energy: -32.708 tors. eta vs tors. theta energy: -27.956 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: 7, replica: 10 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -422.333107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.333107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.333107 (E_RNA) where: Base-Base interactions energy: -254.145 where: short stacking energy: -131.523 Base-Backbone interact. energy: -2.021 local terms energy: -166.167295 where: bonds (distance) C4'-P energy: -40.736 bonds (distance) P-C4' energy: -34.434 flat angles C4'-P-C4' energy: -40.224 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -30.281 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: 8, replica: 6 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -283.632801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.632801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.632801 (E_RNA) where: Base-Base interactions energy: -132.464 where: short stacking energy: -82.316 Base-Backbone interact. energy: -1.684 local terms energy: -149.484272 where: bonds (distance) C4'-P energy: -47.059 bonds (distance) P-C4' energy: -36.614 flat angles C4'-P-C4' energy: -38.578 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -6.330 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: 9, replica: 1 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -229.873701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.873701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.873701 (E_RNA) where: Base-Base interactions energy: -98.520 where: short stacking energy: -68.709 Base-Backbone interact. energy: -1.195 local terms energy: -130.158742 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -45.446 flat angles C4'-P-C4' energy: -42.679 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: 0.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -207.092552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.092552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.092552 (E_RNA) where: Base-Base interactions energy: -84.336 where: short stacking energy: -82.898 Base-Backbone interact. energy: -0.399 local terms energy: -122.357716 where: bonds (distance) C4'-P energy: -35.885 bonds (distance) P-C4' energy: -43.040 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: 1.567 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: 1, replica: 5 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -694.896144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.896144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.896144 (E_RNA) where: Base-Base interactions energy: -451.275 where: short stacking energy: -200.592 Base-Backbone interact. energy: -2.472 local terms energy: -241.149456 where: bonds (distance) C4'-P energy: -44.596 bonds (distance) P-C4' energy: -54.813 flat angles C4'-P-C4' energy: -52.229 flat angles P-C4'-P energy: -29.833 tors. eta vs tors. theta energy: -59.679 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: 7 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -692.742377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.742377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.742377 (E_RNA) where: Base-Base interactions energy: -447.936 where: short stacking energy: -229.878 Base-Backbone interact. energy: -0.235 local terms energy: -244.571756 where: bonds (distance) C4'-P energy: -47.225 bonds (distance) P-C4' energy: -50.176 flat angles C4'-P-C4' energy: -50.035 flat angles P-C4'-P energy: -32.010 tors. eta vs tors. theta energy: -65.127 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: 3, replica: 4 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -603.585268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.585268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.585268 (E_RNA) where: Base-Base interactions energy: -381.645 where: short stacking energy: -204.236 Base-Backbone interact. energy: -0.369 local terms energy: -221.571764 where: bonds (distance) C4'-P energy: -47.493 bonds (distance) P-C4' energy: -39.219 flat angles C4'-P-C4' energy: -48.468 flat angles P-C4'-P energy: -28.673 tors. eta vs tors. theta energy: -57.719 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: 4, replica: 2 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -553.140683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.140683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.140683 (E_RNA) where: Base-Base interactions energy: -348.128 where: short stacking energy: -195.048 Base-Backbone interact. energy: -1.187 local terms energy: -203.825534 where: bonds (distance) C4'-P energy: -37.633 bonds (distance) P-C4' energy: -45.076 flat angles C4'-P-C4' energy: -46.791 flat angles P-C4'-P energy: -32.470 tors. eta vs tors. theta energy: -41.855 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: 5, replica: 8 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -517.685717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.685717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.685717 (E_RNA) where: Base-Base interactions energy: -321.216 where: short stacking energy: -167.362 Base-Backbone interact. energy: 0.298 local terms energy: -196.767830 where: bonds (distance) C4'-P energy: -41.365 bonds (distance) P-C4' energy: -50.822 flat angles C4'-P-C4' energy: -35.754 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: -41.269 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: 10 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -440.466487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.466487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.466487 (E_RNA) where: Base-Base interactions energy: -259.717 where: short stacking energy: -149.657 Base-Backbone interact. energy: -0.434 local terms energy: -180.315936 where: bonds (distance) C4'-P energy: -40.689 bonds (distance) P-C4' energy: -43.588 flat angles C4'-P-C4' energy: -41.371 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -32.397 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: 7, replica: 9 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -425.277688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.277688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.277688 (E_RNA) where: Base-Base interactions energy: -240.117 where: short stacking energy: -129.855 Base-Backbone interact. energy: -0.532 local terms energy: -184.628246 where: bonds (distance) C4'-P energy: -36.763 bonds (distance) P-C4' energy: -51.034 flat angles C4'-P-C4' energy: -40.729 flat angles P-C4'-P energy: -31.013 tors. eta vs tors. theta energy: -25.090 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: 8, replica: 6 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -328.966826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.966826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.966826 (E_RNA) where: Base-Base interactions energy: -166.547 where: short stacking energy: -93.075 Base-Backbone interact. energy: -1.401 local terms energy: -161.019355 where: bonds (distance) C4'-P energy: -44.279 bonds (distance) P-C4' energy: -39.517 flat angles C4'-P-C4' energy: -39.023 flat angles P-C4'-P energy: -28.048 tors. eta vs tors. theta energy: -10.152 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: 9, replica: 1 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -232.304656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.304656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.304656 (E_RNA) where: Base-Base interactions energy: -98.906 where: short stacking energy: -95.674 Base-Backbone interact. energy: -0.799 local terms energy: -132.600561 where: bonds (distance) C4'-P energy: -33.962 bonds (distance) P-C4' energy: -39.100 flat angles C4'-P-C4' energy: -34.746 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -6.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -191.461207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.461207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.461207 (E_RNA) where: Base-Base interactions energy: -58.484 where: short stacking energy: -55.709 Base-Backbone interact. energy: -1.502 local terms energy: -131.475142 where: bonds (distance) C4'-P energy: -42.395 bonds (distance) P-C4' energy: -34.598 flat angles C4'-P-C4' energy: -36.095 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: 4.452 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: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -715.246746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.246746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.246746 (E_RNA) where: Base-Base interactions energy: -475.671 where: short stacking energy: -209.729 Base-Backbone interact. energy: -0.041 local terms energy: -239.535079 where: bonds (distance) C4'-P energy: -42.180 bonds (distance) P-C4' energy: -47.572 flat angles C4'-P-C4' energy: -53.345 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -69.580 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: 7 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -649.823715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.823715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.823715 (E_RNA) where: Base-Base interactions energy: -423.321 where: short stacking energy: -209.657 Base-Backbone interact. energy: -0.584 local terms energy: -225.918488 where: bonds (distance) C4'-P energy: -47.653 bonds (distance) P-C4' energy: -38.889 flat angles C4'-P-C4' energy: -49.664 flat angles P-C4'-P energy: -37.643 tors. eta vs tors. theta energy: -52.069 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: 3, replica: 4 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -600.019693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.019693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.019693 (E_RNA) where: Base-Base interactions energy: -394.209 where: short stacking energy: -199.846 Base-Backbone interact. energy: -0.666 local terms energy: -205.145129 where: bonds (distance) C4'-P energy: -37.508 bonds (distance) P-C4' energy: -41.658 flat angles C4'-P-C4' energy: -46.408 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -52.080 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: 2 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -593.641852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.641852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.641852 (E_RNA) where: Base-Base interactions energy: -371.063 where: short stacking energy: -210.782 Base-Backbone interact. energy: -1.783 local terms energy: -220.796163 where: bonds (distance) C4'-P energy: -44.294 bonds (distance) P-C4' energy: -38.570 flat angles C4'-P-C4' energy: -46.210 flat angles P-C4'-P energy: -33.978 tors. eta vs tors. theta energy: -57.743 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: 5, replica: 8 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -505.607811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.607811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.607811 (E_RNA) where: Base-Base interactions energy: -312.906 where: short stacking energy: -163.847 Base-Backbone interact. energy: -0.297 local terms energy: -192.404370 where: bonds (distance) C4'-P energy: -50.074 bonds (distance) P-C4' energy: -43.133 flat angles C4'-P-C4' energy: -47.462 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -35.346 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: 6, replica: 10 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -459.157515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.157515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.157515 (E_RNA) where: Base-Base interactions energy: -275.541 where: short stacking energy: -145.722 Base-Backbone interact. energy: -0.656 local terms energy: -182.960365 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -47.055 flat angles C4'-P-C4' energy: -44.292 flat angles P-C4'-P energy: -29.841 tors. eta vs tors. theta energy: -35.328 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: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -384.567402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.567402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.567402 (E_RNA) where: Base-Base interactions energy: -224.471 where: short stacking energy: -111.407 Base-Backbone interact. energy: -0.935 local terms energy: -159.160531 where: bonds (distance) C4'-P energy: -36.075 bonds (distance) P-C4' energy: -44.115 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -29.086 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: 8, replica: 6 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -284.952469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.952469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.952469 (E_RNA) where: Base-Base interactions energy: -140.486 where: short stacking energy: -95.026 Base-Backbone interact. energy: -0.416 local terms energy: -144.050571 where: bonds (distance) C4'-P energy: -45.026 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -8.952 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: 9, replica: 3 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -237.212984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.212984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.212984 (E_RNA) where: Base-Base interactions energy: -89.765 where: short stacking energy: -74.142 Base-Backbone interact. energy: -0.331 local terms energy: -147.117458 where: bonds (distance) C4'-P energy: -42.623 bonds (distance) P-C4' energy: -44.300 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -1.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -201.527538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.527538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.527538 (E_RNA) where: Base-Base interactions energy: -52.815 where: short stacking energy: -54.972 Base-Backbone interact. energy: -2.500 local terms energy: -146.212934 where: bonds (distance) C4'-P energy: -37.956 bonds (distance) P-C4' energy: -46.189 flat angles C4'-P-C4' energy: -43.592 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: 6.380 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: 1, replica: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -706.354420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.354420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.354420 (E_RNA) where: Base-Base interactions energy: -478.907 where: short stacking energy: -227.507 Base-Backbone interact. energy: -1.414 local terms energy: -226.033845 where: bonds (distance) C4'-P energy: -45.436 bonds (distance) P-C4' energy: -41.881 flat angles C4'-P-C4' energy: -52.143 flat angles P-C4'-P energy: -28.784 tors. eta vs tors. theta energy: -57.790 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: 2, replica: 7 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -642.603195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.603195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.603195 (E_RNA) where: Base-Base interactions energy: -421.040 where: short stacking energy: -213.191 Base-Backbone interact. energy: -0.521 local terms energy: -221.041785 where: bonds (distance) C4'-P energy: -46.336 bonds (distance) P-C4' energy: -38.606 flat angles C4'-P-C4' energy: -51.111 flat angles P-C4'-P energy: -30.862 tors. eta vs tors. theta energy: -54.127 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: 3, replica: 4 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -647.488729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.488729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.488729 (E_RNA) where: Base-Base interactions energy: -418.845 where: short stacking energy: -211.435 Base-Backbone interact. energy: -1.509 local terms energy: -227.134624 where: bonds (distance) C4'-P energy: -52.702 bonds (distance) P-C4' energy: -38.042 flat angles C4'-P-C4' energy: -49.551 flat angles P-C4'-P energy: -29.679 tors. eta vs tors. theta energy: -57.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -564.237175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.237175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.237175 (E_RNA) where: Base-Base interactions energy: -356.960 where: short stacking energy: -188.507 Base-Backbone interact. energy: -1.526 local terms energy: -205.751603 where: bonds (distance) C4'-P energy: -38.961 bonds (distance) P-C4' energy: -47.905 flat angles C4'-P-C4' energy: -44.321 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -52.391 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: 5, replica: 8 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -501.798630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.798630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.798630 (E_RNA) where: Base-Base interactions energy: -300.604 where: short stacking energy: -156.814 Base-Backbone interact. energy: -0.409 local terms energy: -200.785300 where: bonds (distance) C4'-P energy: -39.531 bonds (distance) P-C4' energy: -48.023 flat angles C4'-P-C4' energy: -45.249 flat angles P-C4'-P energy: -31.095 tors. eta vs tors. theta energy: -36.888 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: 9 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -397.572264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.572264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.572264 (E_RNA) where: Base-Base interactions energy: -204.762 where: short stacking energy: -132.198 Base-Backbone interact. energy: 0.859 local terms energy: -193.668993 where: bonds (distance) C4'-P energy: -44.125 bonds (distance) P-C4' energy: -42.934 flat angles C4'-P-C4' energy: -47.668 flat angles P-C4'-P energy: -26.917 tors. eta vs tors. theta energy: -32.025 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: 7, replica: 10 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -453.399682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.399682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.399682 (E_RNA) where: Base-Base interactions energy: -281.697 where: short stacking energy: -127.900 Base-Backbone interact. energy: 0.041 local terms energy: -171.744282 where: bonds (distance) C4'-P energy: -36.843 bonds (distance) P-C4' energy: -40.572 flat angles C4'-P-C4' energy: -39.963 flat angles P-C4'-P energy: -28.657 tors. eta vs tors. theta energy: -25.710 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: 6 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -374.699030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.699030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.699030 (E_RNA) where: Base-Base interactions energy: -211.698 where: short stacking energy: -127.233 Base-Backbone interact. energy: -0.405 local terms energy: -162.596612 where: bonds (distance) C4'-P energy: -36.962 bonds (distance) P-C4' energy: -41.745 flat angles C4'-P-C4' energy: -40.164 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -23.159 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: 9, replica: 3 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -221.063730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.063730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.063730 (E_RNA) where: Base-Base interactions energy: -76.698 where: short stacking energy: -73.843 Base-Backbone interact. energy: -0.658 local terms energy: -143.707762 where: bonds (distance) C4'-P energy: -44.727 bonds (distance) P-C4' energy: -46.001 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: 1.186 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: 10, replica: 1 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -256.718172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.718172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.718172 (E_RNA) where: Base-Base interactions energy: -120.478 where: short stacking energy: -54.382 Base-Backbone interact. energy: -2.035 local terms energy: -134.205071 where: bonds (distance) C4'-P energy: -39.654 bonds (distance) P-C4' energy: -38.745 flat angles C4'-P-C4' energy: -41.798 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: 4.073 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: 1, replica: 5 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -700.569393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.569393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.569393 (E_RNA) where: Base-Base interactions energy: -468.578 where: short stacking energy: -203.713 Base-Backbone interact. energy: 1.359 local terms energy: -233.350590 where: bonds (distance) C4'-P energy: -45.244 bonds (distance) P-C4' energy: -46.077 flat angles C4'-P-C4' energy: -49.602 flat angles P-C4'-P energy: -38.246 tors. eta vs tors. theta energy: -54.180 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: 7 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -662.454506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.454506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.454506 (E_RNA) where: Base-Base interactions energy: -436.813 where: short stacking energy: -214.153 Base-Backbone interact. energy: -0.432 local terms energy: -225.209579 where: bonds (distance) C4'-P energy: -48.438 bonds (distance) P-C4' energy: -41.063 flat angles C4'-P-C4' energy: -49.750 flat angles P-C4'-P energy: -31.021 tors. eta vs tors. theta energy: -54.938 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: 4 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -654.142748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.142748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.142748 (E_RNA) where: Base-Base interactions energy: -428.450 where: short stacking energy: -212.892 Base-Backbone interact. energy: -1.327 local terms energy: -224.365878 where: bonds (distance) C4'-P energy: -44.430 bonds (distance) P-C4' energy: -45.843 flat angles C4'-P-C4' energy: -46.843 flat angles P-C4'-P energy: -30.461 tors. eta vs tors. theta energy: -56.789 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: 4, replica: 2 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -555.551134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.551134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.551134 (E_RNA) where: Base-Base interactions energy: -337.744 where: short stacking energy: -166.452 Base-Backbone interact. energy: 3.252 local terms energy: -221.059968 where: bonds (distance) C4'-P energy: -42.893 bonds (distance) P-C4' energy: -45.190 flat angles C4'-P-C4' energy: -53.603 flat angles P-C4'-P energy: -31.547 tors. eta vs tors. theta energy: -47.826 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: 8 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -513.248652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.248652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.248652 (E_RNA) where: Base-Base interactions energy: -303.794 where: short stacking energy: -165.799 Base-Backbone interact. energy: -0.067 local terms energy: -209.388242 where: bonds (distance) C4'-P energy: -41.196 bonds (distance) P-C4' energy: -47.331 flat angles C4'-P-C4' energy: -46.507 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -52.559 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: 6, replica: 9 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -358.338759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.338759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.338759 (E_RNA) where: Base-Base interactions energy: -188.985 where: short stacking energy: -117.441 Base-Backbone interact. energy: -0.075 local terms energy: -169.279270 where: bonds (distance) C4'-P energy: -42.456 bonds (distance) P-C4' energy: -42.361 flat angles C4'-P-C4' energy: -43.843 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -20.468 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: 10 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -497.367684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.367684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.367684 (E_RNA) where: Base-Base interactions energy: -316.580 where: short stacking energy: -155.366 Base-Backbone interact. energy: -0.456 local terms energy: -180.331418 where: bonds (distance) C4'-P energy: -33.961 bonds (distance) P-C4' energy: -47.312 flat angles C4'-P-C4' energy: -37.712 flat angles P-C4'-P energy: -28.705 tors. eta vs tors. theta energy: -32.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -350.795645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.795645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.795645 (E_RNA) where: Base-Base interactions energy: -193.813 where: short stacking energy: -108.281 Base-Backbone interact. energy: -1.753 local terms energy: -155.230186 where: bonds (distance) C4'-P energy: -41.053 bonds (distance) P-C4' energy: -48.245 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -9.602 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: 1 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -261.683684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.683684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.683684 (E_RNA) where: Base-Base interactions energy: -120.922 where: short stacking energy: -84.628 Base-Backbone interact. energy: 1.385 local terms energy: -142.146276 where: bonds (distance) C4'-P energy: -46.517 bonds (distance) P-C4' energy: -44.906 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -3.114 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: 3 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -227.896640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.896640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.896640 (E_RNA) where: Base-Base interactions energy: -103.918 where: short stacking energy: -75.972 Base-Backbone interact. energy: 0.893 local terms energy: -124.871595 where: bonds (distance) C4'-P energy: -33.418 bonds (distance) P-C4' energy: -39.563 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: 1.280 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: 5 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -711.402170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.402170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.402170 (E_RNA) where: Base-Base interactions energy: -474.687 where: short stacking energy: -221.599 Base-Backbone interact. energy: -1.962 local terms energy: -234.752496 where: bonds (distance) C4'-P energy: -41.407 bonds (distance) P-C4' energy: -48.634 flat angles C4'-P-C4' energy: -53.562 flat angles P-C4'-P energy: -32.658 tors. eta vs tors. theta energy: -58.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -659.652105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.652105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.652105 (E_RNA) where: Base-Base interactions energy: -437.260 where: short stacking energy: -208.372 Base-Backbone interact. energy: -1.391 local terms energy: -221.001285 where: bonds (distance) C4'-P energy: -39.486 bonds (distance) P-C4' energy: -47.531 flat angles C4'-P-C4' energy: -44.265 flat angles P-C4'-P energy: -31.995 tors. eta vs tors. theta energy: -57.724 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: 3, replica: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -650.217363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.217363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.217363 (E_RNA) where: Base-Base interactions energy: -426.450 where: short stacking energy: -194.093 Base-Backbone interact. energy: -0.892 local terms energy: -222.875369 where: bonds (distance) C4'-P energy: -43.708 bonds (distance) P-C4' energy: -44.362 flat angles C4'-P-C4' energy: -42.893 flat angles P-C4'-P energy: -32.056 tors. eta vs tors. theta energy: -59.856 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: 4, replica: 2 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -573.612346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.612346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.612346 (E_RNA) where: Base-Base interactions energy: -369.914 where: short stacking energy: -169.436 Base-Backbone interact. energy: -0.799 local terms energy: -202.899630 where: bonds (distance) C4'-P energy: -42.635 bonds (distance) P-C4' energy: -48.523 flat angles C4'-P-C4' energy: -38.178 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -46.554 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: 5, replica: 8 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -497.560400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.560400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.560400 (E_RNA) where: Base-Base interactions energy: -305.882 where: short stacking energy: -155.771 Base-Backbone interact. energy: -0.716 local terms energy: -190.962399 where: bonds (distance) C4'-P energy: -43.750 bonds (distance) P-C4' energy: -45.071 flat angles C4'-P-C4' energy: -45.828 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -31.100 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: 59 Temperature: 1.150000 Total energy: -489.517865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.517865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.517865 (E_RNA) where: Base-Base interactions energy: -296.027 where: short stacking energy: -147.990 Base-Backbone interact. energy: 0.270 local terms energy: -193.761523 where: bonds (distance) C4'-P energy: -39.084 bonds (distance) P-C4' energy: -47.476 flat angles C4'-P-C4' energy: -42.812 flat angles P-C4'-P energy: -27.104 tors. eta vs tors. theta energy: -37.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -327.915103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.915103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.915103 (E_RNA) where: Base-Base interactions energy: -162.374 where: short stacking energy: -108.700 Base-Backbone interact. energy: 0.090 local terms energy: -165.631281 where: bonds (distance) C4'-P energy: -33.724 bonds (distance) P-C4' energy: -47.703 flat angles C4'-P-C4' energy: -43.801 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -16.815 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: 8, replica: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -335.936229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.936229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.936229 (E_RNA) where: Base-Base interactions energy: -204.952 where: short stacking energy: -95.810 Base-Backbone interact. energy: -0.419 local terms energy: -130.565272 where: bonds (distance) C4'-P energy: -31.543 bonds (distance) P-C4' energy: -47.787 flat angles C4'-P-C4' energy: -37.939 flat angles P-C4'-P energy: -6.825 tors. eta vs tors. theta energy: -6.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -263.326958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.326958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.326958 (E_RNA) where: Base-Base interactions energy: -127.757 where: short stacking energy: -86.535 Base-Backbone interact. energy: -0.765 local terms energy: -134.805279 where: bonds (distance) C4'-P energy: -33.453 bonds (distance) P-C4' energy: -35.186 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -11.780 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: 10, replica: 3 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -235.775800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.775800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.775800 (E_RNA) where: Base-Base interactions energy: -107.090 where: short stacking energy: -88.501 Base-Backbone interact. energy: -0.549 local terms energy: -128.136251 where: bonds (distance) C4'-P energy: -31.367 bonds (distance) P-C4' energy: -40.678 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -4.842 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: 1, replica: 5 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -708.196988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.196988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.196988 (E_RNA) where: Base-Base interactions energy: -462.782 where: short stacking energy: -212.301 Base-Backbone interact. energy: -3.328 local terms energy: -242.086300 where: bonds (distance) C4'-P energy: -51.444 bonds (distance) P-C4' energy: -49.577 flat angles C4'-P-C4' energy: -52.925 flat angles P-C4'-P energy: -31.658 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: 2, replica: 4 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -683.375629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.375629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.375629 (E_RNA) where: Base-Base interactions energy: -444.522 where: short stacking energy: -213.450 Base-Backbone interact. energy: -0.401 local terms energy: -238.452812 where: bonds (distance) C4'-P energy: -49.965 bonds (distance) P-C4' energy: -45.742 flat angles C4'-P-C4' energy: -44.740 flat angles P-C4'-P energy: -38.335 tors. eta vs tors. theta energy: -59.670 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: 3, replica: 7 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -630.227976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.227976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.227976 (E_RNA) where: Base-Base interactions energy: -409.300 where: short stacking energy: -204.459 Base-Backbone interact. energy: -1.112 local terms energy: -219.816351 where: bonds (distance) C4'-P energy: -48.225 bonds (distance) P-C4' energy: -45.797 flat angles C4'-P-C4' energy: -43.027 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -58.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -554.623845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.623845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.623845 (E_RNA) where: Base-Base interactions energy: -347.012 where: short stacking energy: -167.276 Base-Backbone interact. energy: -0.794 local terms energy: -206.818550 where: bonds (distance) C4'-P energy: -44.603 bonds (distance) P-C4' energy: -52.707 flat angles C4'-P-C4' energy: -46.774 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -40.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -495.561045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.561045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.561045 (E_RNA) where: Base-Base interactions energy: -310.597 where: short stacking energy: -164.659 Base-Backbone interact. energy: -0.017 local terms energy: -184.946695 where: bonds (distance) C4'-P energy: -39.453 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -44.481 flat angles P-C4'-P energy: -33.293 tors. eta vs tors. theta energy: -41.234 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: 8 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -479.974260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.974260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.974260 (E_RNA) where: Base-Base interactions energy: -307.882 where: short stacking energy: -136.580 Base-Backbone interact. energy: -1.100 local terms energy: -170.992568 where: bonds (distance) C4'-P energy: -38.450 bonds (distance) P-C4' energy: -43.980 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: -28.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -360.934617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.934617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.934617 (E_RNA) where: Base-Base interactions energy: -210.841 where: short stacking energy: -114.436 Base-Backbone interact. energy: -1.383 local terms energy: -148.710329 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -40.600 flat angles C4'-P-C4' energy: -39.459 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -21.274 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: 9 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -343.774186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.774186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.774186 (E_RNA) where: Base-Base interactions energy: -195.955 where: short stacking energy: -104.415 Base-Backbone interact. energy: -0.075 local terms energy: -147.744493 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -39.859 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -34.676 tors. eta vs tors. theta energy: -20.753 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: 9, replica: 1 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -270.393629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.393629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.393629 (E_RNA) where: Base-Base interactions energy: -144.778 where: short stacking energy: -85.083 Base-Backbone interact. energy: 0.433 local terms energy: -126.049554 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -45.784 flat angles C4'-P-C4' energy: -35.615 flat angles P-C4'-P energy: -19.416 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: 3 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -212.006870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.006870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.006870 (E_RNA) where: Base-Base interactions energy: -106.811 where: short stacking energy: -81.957 Base-Backbone interact. energy: -1.498 local terms energy: -103.697458 where: bonds (distance) C4'-P energy: -31.960 bonds (distance) P-C4' energy: -33.361 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -9.113 tors. eta vs tors. theta energy: 2.505 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: 1, replica: 5 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -695.874821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.874821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.874821 (E_RNA) where: Base-Base interactions energy: -457.884 where: short stacking energy: -210.467 Base-Backbone interact. energy: -1.112 local terms energy: -236.878668 where: bonds (distance) C4'-P energy: -46.748 bonds (distance) P-C4' energy: -48.779 flat angles C4'-P-C4' energy: -50.357 flat angles P-C4'-P energy: -32.897 tors. eta vs tors. theta energy: -58.097 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: 2, replica: 4 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -661.542830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.542830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.542830 (E_RNA) where: Base-Base interactions energy: -430.464 where: short stacking energy: -218.662 Base-Backbone interact. energy: -1.362 local terms energy: -229.717421 where: bonds (distance) C4'-P energy: -40.821 bonds (distance) P-C4' energy: -46.881 flat angles C4'-P-C4' energy: -56.334 flat angles P-C4'-P energy: -31.248 tors. eta vs tors. theta energy: -54.433 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: 7 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -662.136651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.136651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.136651 (E_RNA) where: Base-Base interactions energy: -422.994 where: short stacking energy: -195.874 Base-Backbone interact. energy: -1.093 local terms energy: -238.049268 where: bonds (distance) C4'-P energy: -49.877 bonds (distance) P-C4' energy: -51.524 flat angles C4'-P-C4' energy: -46.831 flat angles P-C4'-P energy: -29.146 tors. eta vs tors. theta energy: -60.671 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: 2 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -566.256129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.256129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.256129 (E_RNA) where: Base-Base interactions energy: -357.724 where: short stacking energy: -168.449 Base-Backbone interact. energy: 0.787 local terms energy: -209.319172 where: bonds (distance) C4'-P energy: -49.433 bonds (distance) P-C4' energy: -44.416 flat angles C4'-P-C4' energy: -39.613 flat angles P-C4'-P energy: -24.624 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: 5, replica: 10 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -499.420561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.420561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.420561 (E_RNA) where: Base-Base interactions energy: -302.531 where: short stacking energy: -158.441 Base-Backbone interact. energy: -1.237 local terms energy: -195.652485 where: bonds (distance) C4'-P energy: -39.638 bonds (distance) P-C4' energy: -43.576 flat angles C4'-P-C4' energy: -49.942 flat angles P-C4'-P energy: -28.074 tors. eta vs tors. theta energy: -34.421 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: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -506.037996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.037996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.037996 (E_RNA) where: Base-Base interactions energy: -310.340 where: short stacking energy: -172.764 Base-Backbone interact. energy: -1.277 local terms energy: -194.420386 where: bonds (distance) C4'-P energy: -40.430 bonds (distance) P-C4' energy: -39.553 flat angles C4'-P-C4' energy: -39.692 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -50.376 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: 7, replica: 6 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -375.809909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.809909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.809909 (E_RNA) where: Base-Base interactions energy: -200.528 where: short stacking energy: -114.731 Base-Backbone interact. energy: -0.186 local terms energy: -175.095806 where: bonds (distance) C4'-P energy: -41.869 bonds (distance) P-C4' energy: -46.766 flat angles C4'-P-C4' energy: -37.008 flat angles P-C4'-P energy: -30.075 tors. eta vs tors. theta energy: -19.378 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: 9 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -394.996870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.996870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.996870 (E_RNA) where: Base-Base interactions energy: -227.945 where: short stacking energy: -104.196 Base-Backbone interact. energy: -0.676 local terms energy: -166.375871 where: bonds (distance) C4'-P energy: -42.321 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -45.576 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -21.730 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: 9, replica: 1 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -292.053981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.053981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.053981 (E_RNA) where: Base-Base interactions energy: -137.562 where: short stacking energy: -99.847 Base-Backbone interact. energy: 1.717 local terms energy: -156.208408 where: bonds (distance) C4'-P energy: -39.629 bonds (distance) P-C4' energy: -37.631 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -19.751 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: 10, replica: 3 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -221.796053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.796053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.796053 (E_RNA) where: Base-Base interactions energy: -97.539 where: short stacking energy: -72.986 Base-Backbone interact. energy: -0.598 local terms energy: -123.659693 where: bonds (distance) C4'-P energy: -34.850 bonds (distance) P-C4' energy: -39.664 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: 1.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -682.200193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.200193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.200193 (E_RNA) where: Base-Base interactions energy: -453.396 where: short stacking energy: -213.765 Base-Backbone interact. energy: -0.648 local terms energy: -228.156051 where: bonds (distance) C4'-P energy: -39.948 bonds (distance) P-C4' energy: -51.447 flat angles C4'-P-C4' energy: -46.548 flat angles P-C4'-P energy: -34.877 tors. eta vs tors. theta energy: -55.337 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: 4 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -671.346818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.346818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.346818 (E_RNA) where: Base-Base interactions energy: -429.412 where: short stacking energy: -216.455 Base-Backbone interact. energy: 0.650 local terms energy: -242.584538 where: bonds (distance) C4'-P energy: -45.671 bonds (distance) P-C4' energy: -45.577 flat angles C4'-P-C4' energy: -54.500 flat angles P-C4'-P energy: -36.586 tors. eta vs tors. theta energy: -60.250 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: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -659.096207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.096207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.096207 (E_RNA) where: Base-Base interactions energy: -426.965 where: short stacking energy: -203.449 Base-Backbone interact. energy: -0.481 local terms energy: -231.649774 where: bonds (distance) C4'-P energy: -41.525 bonds (distance) P-C4' energy: -51.465 flat angles C4'-P-C4' energy: -48.013 flat angles P-C4'-P energy: -28.672 tors. eta vs tors. theta energy: -61.974 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: 4, replica: 2 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -566.590439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.590439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.590439 (E_RNA) where: Base-Base interactions energy: -352.746 where: short stacking energy: -158.544 Base-Backbone interact. energy: -1.871 local terms energy: -211.973880 where: bonds (distance) C4'-P energy: -41.371 bonds (distance) P-C4' energy: -49.759 flat angles C4'-P-C4' energy: -50.152 flat angles P-C4'-P energy: -27.973 tors. eta vs tors. theta energy: -42.719 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: 10 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -519.037886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.037886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.037886 (E_RNA) where: Base-Base interactions energy: -334.390 where: short stacking energy: -148.241 Base-Backbone interact. energy: 2.547 local terms energy: -187.194940 where: bonds (distance) C4'-P energy: -39.593 bonds (distance) P-C4' energy: -45.712 flat angles C4'-P-C4' energy: -47.144 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -27.604 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: 6, replica: 8 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -525.677837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.677837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.677837 (E_RNA) where: Base-Base interactions energy: -341.739 where: short stacking energy: -166.822 Base-Backbone interact. energy: -0.816 local terms energy: -183.122752 where: bonds (distance) C4'-P energy: -34.828 bonds (distance) P-C4' energy: -38.856 flat angles C4'-P-C4' energy: -38.252 flat angles P-C4'-P energy: -36.541 tors. eta vs tors. theta energy: -34.645 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: 7, replica: 9 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -355.125155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.125155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.125155 (E_RNA) where: Base-Base interactions energy: -195.738 where: short stacking energy: -111.871 Base-Backbone interact. energy: 4.462 local terms energy: -163.849034 where: bonds (distance) C4'-P energy: -48.451 bonds (distance) P-C4' energy: -42.013 flat angles C4'-P-C4' energy: -37.389 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -22.873 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: 6 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -311.947682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.947682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.947682 (E_RNA) where: Base-Base interactions energy: -162.533 where: short stacking energy: -78.282 Base-Backbone interact. energy: -0.877 local terms energy: -148.538015 where: bonds (distance) C4'-P energy: -37.499 bonds (distance) P-C4' energy: -41.821 flat angles C4'-P-C4' energy: -37.495 flat angles P-C4'-P energy: -28.448 tors. eta vs tors. theta energy: -3.275 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: 9, replica: 1 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -299.885636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.885636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.885636 (E_RNA) where: Base-Base interactions energy: -134.376 where: short stacking energy: -90.136 Base-Backbone interact. energy: -0.551 local terms energy: -164.959321 where: bonds (distance) C4'-P energy: -48.497 bonds (distance) P-C4' energy: -43.275 flat angles C4'-P-C4' energy: -40.544 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -12.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -219.291808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.291808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.291808 (E_RNA) where: Base-Base interactions energy: -111.889 where: short stacking energy: -84.050 Base-Backbone interact. energy: -0.528 local terms energy: -106.874713 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -40.120 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: 0.865 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: 1, replica: 5 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -694.526603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.526603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.526603 (E_RNA) where: Base-Base interactions energy: -464.074 where: short stacking energy: -217.204 Base-Backbone interact. energy: -0.552 local terms energy: -229.900344 where: bonds (distance) C4'-P energy: -40.879 bonds (distance) P-C4' energy: -49.384 flat angles C4'-P-C4' energy: -45.462 flat angles P-C4'-P energy: -36.405 tors. eta vs tors. theta energy: -57.770 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: 2, replica: 7 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -675.324108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.324108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.324108 (E_RNA) where: Base-Base interactions energy: -445.388 where: short stacking energy: -225.904 Base-Backbone interact. energy: -1.550 local terms energy: -228.386162 where: bonds (distance) C4'-P energy: -37.508 bonds (distance) P-C4' energy: -40.021 flat angles C4'-P-C4' energy: -50.087 flat angles P-C4'-P energy: -38.379 tors. eta vs tors. theta energy: -62.391 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: 4 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -649.949379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.949379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.949379 (E_RNA) where: Base-Base interactions energy: -432.581 where: short stacking energy: -218.203 Base-Backbone interact. energy: -0.881 local terms energy: -216.486675 where: bonds (distance) C4'-P energy: -34.620 bonds (distance) P-C4' energy: -45.364 flat angles C4'-P-C4' energy: -51.392 flat angles P-C4'-P energy: -32.320 tors. eta vs tors. theta energy: -52.790 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: 4, replica: 2 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -573.663160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.663160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.663160 (E_RNA) where: Base-Base interactions energy: -376.014 where: short stacking energy: -180.525 Base-Backbone interact. energy: 1.721 local terms energy: -199.370781 where: bonds (distance) C4'-P energy: -37.366 bonds (distance) P-C4' energy: -41.788 flat angles C4'-P-C4' energy: -37.367 flat angles P-C4'-P energy: -36.518 tors. eta vs tors. theta energy: -46.332 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: 5, replica: 10 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -506.520534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.520534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.520534 (E_RNA) where: Base-Base interactions energy: -328.324 where: short stacking energy: -139.445 Base-Backbone interact. energy: -1.395 local terms energy: -176.800763 where: bonds (distance) C4'-P energy: -37.034 bonds (distance) P-C4' energy: -40.112 flat angles C4'-P-C4' energy: -43.193 flat angles P-C4'-P energy: -29.023 tors. eta vs tors. theta energy: -27.440 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: 8 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -475.851626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.851626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.851626 (E_RNA) where: Base-Base interactions energy: -293.552 where: short stacking energy: -149.727 Base-Backbone interact. energy: -1.783 local terms energy: -180.516716 where: bonds (distance) C4'-P energy: -44.967 bonds (distance) P-C4' energy: -36.589 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -41.360 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: 7, replica: 9 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -323.252999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.252999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.252999 (E_RNA) where: Base-Base interactions energy: -172.877 where: short stacking energy: -110.214 Base-Backbone interact. energy: 1.909 local terms energy: -152.285577 where: bonds (distance) C4'-P energy: -37.111 bonds (distance) P-C4' energy: -37.233 flat angles C4'-P-C4' energy: -34.871 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -16.125 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: 1 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -330.736752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.736752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.736752 (E_RNA) where: Base-Base interactions energy: -151.271 where: short stacking energy: -82.600 Base-Backbone interact. energy: 0.479 local terms energy: -179.944673 where: bonds (distance) C4'-P energy: -43.829 bonds (distance) P-C4' energy: -49.177 flat angles C4'-P-C4' energy: -44.150 flat angles P-C4'-P energy: -28.418 tors. eta vs tors. theta energy: -14.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -294.125730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.125730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.125730 (E_RNA) where: Base-Base interactions energy: -144.502 where: short stacking energy: -82.260 Base-Backbone interact. energy: 0.026 local terms energy: -149.650566 where: bonds (distance) C4'-P energy: -45.432 bonds (distance) P-C4' energy: -38.585 flat angles C4'-P-C4' energy: -36.880 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -9.716 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: 10, replica: 3 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -231.802469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.802469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.802469 (E_RNA) where: Base-Base interactions energy: -88.594 where: short stacking energy: -67.185 Base-Backbone interact. energy: -0.485 local terms energy: -142.723657 where: bonds (distance) C4'-P energy: -34.023 bonds (distance) P-C4' energy: -40.750 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -11.079 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: 5 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -682.108772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.108772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.108772 (E_RNA) where: Base-Base interactions energy: -445.447 where: short stacking energy: -219.247 Base-Backbone interact. energy: -1.642 local terms energy: -235.019913 where: bonds (distance) C4'-P energy: -45.315 bonds (distance) P-C4' energy: -48.897 flat angles C4'-P-C4' energy: -51.997 flat angles P-C4'-P energy: -32.240 tors. eta vs tors. theta energy: -56.571 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: 7 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -675.154696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.154696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.154696 (E_RNA) where: Base-Base interactions energy: -438.605 where: short stacking energy: -215.188 Base-Backbone interact. energy: -2.203 local terms energy: -234.346648 where: bonds (distance) C4'-P energy: -44.007 bonds (distance) P-C4' energy: -47.622 flat angles C4'-P-C4' energy: -50.056 flat angles P-C4'-P energy: -33.817 tors. eta vs tors. theta energy: -58.844 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: 4 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -657.171714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.171714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.171714 (E_RNA) where: Base-Base interactions energy: -439.904 where: short stacking energy: -215.137 Base-Backbone interact. energy: -0.191 local terms energy: -217.076373 where: bonds (distance) C4'-P energy: -38.424 bonds (distance) P-C4' energy: -41.043 flat angles C4'-P-C4' energy: -44.806 flat angles P-C4'-P energy: -28.344 tors. eta vs tors. theta energy: -64.459 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: 2 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -569.120982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.120982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.120982 (E_RNA) where: Base-Base interactions energy: -385.180 where: short stacking energy: -158.605 Base-Backbone interact. energy: -0.618 local terms energy: -183.322831 where: bonds (distance) C4'-P energy: -47.036 bonds (distance) P-C4' energy: -34.450 flat angles C4'-P-C4' energy: -43.740 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -37.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -494.568979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.568979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.568979 (E_RNA) where: Base-Base interactions energy: -299.364 where: short stacking energy: -151.636 Base-Backbone interact. energy: -0.664 local terms energy: -194.540605 where: bonds (distance) C4'-P energy: -42.618 bonds (distance) P-C4' energy: -44.790 flat angles C4'-P-C4' energy: -45.850 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -39.692 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: 64 Temperature: 1.150000 Total energy: -472.102482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.102482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.102482 (E_RNA) where: Base-Base interactions energy: -280.728 where: short stacking energy: -157.266 Base-Backbone interact. energy: -0.013 local terms energy: -191.361168 where: bonds (distance) C4'-P energy: -38.507 bonds (distance) P-C4' energy: -45.243 flat angles C4'-P-C4' energy: -43.081 flat angles P-C4'-P energy: -30.273 tors. eta vs tors. theta energy: -34.257 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: 9 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -357.344704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.344704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.344704 (E_RNA) where: Base-Base interactions energy: -196.146 where: short stacking energy: -136.818 Base-Backbone interact. energy: 0.601 local terms energy: -161.799745 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -45.990 flat angles C4'-P-C4' energy: -37.141 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: -25.166 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: 1 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -295.728916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.728916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.728916 (E_RNA) where: Base-Base interactions energy: -145.143 where: short stacking energy: -75.197 Base-Backbone interact. energy: -1.024 local terms energy: -149.562361 where: bonds (distance) C4'-P energy: -39.626 bonds (distance) P-C4' energy: -40.813 flat angles C4'-P-C4' energy: -41.077 flat angles P-C4'-P energy: -31.743 tors. eta vs tors. theta energy: 3.698 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: 6 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -287.105627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.105627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.105627 (E_RNA) where: Base-Base interactions energy: -139.498 where: short stacking energy: -100.506 Base-Backbone interact. energy: -0.922 local terms energy: -146.685546 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -46.011 flat angles C4'-P-C4' energy: -43.250 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -15.155 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: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -214.962617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.962617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.962617 (E_RNA) where: Base-Base interactions energy: -83.347 where: short stacking energy: -73.742 Base-Backbone interact. energy: -0.727 local terms energy: -130.888309 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -48.009 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -4.074 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: 5 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -682.612478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.612478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.612478 (E_RNA) where: Base-Base interactions energy: -446.314 where: short stacking energy: -208.002 Base-Backbone interact. energy: -1.376 local terms energy: -234.922495 where: bonds (distance) C4'-P energy: -44.750 bonds (distance) P-C4' energy: -44.615 flat angles C4'-P-C4' energy: -45.106 flat angles P-C4'-P energy: -38.979 tors. eta vs tors. theta energy: -61.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -681.382658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.382658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.382658 (E_RNA) where: Base-Base interactions energy: -442.988 where: short stacking energy: -218.214 Base-Backbone interact. energy: -0.484 local terms energy: -237.911308 where: bonds (distance) C4'-P energy: -42.337 bonds (distance) P-C4' energy: -44.779 flat angles C4'-P-C4' energy: -46.692 flat angles P-C4'-P energy: -39.734 tors. eta vs tors. theta energy: -64.370 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: 4 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -673.205619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.205619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.205619 (E_RNA) where: Base-Base interactions energy: -426.954 where: short stacking energy: -216.960 Base-Backbone interact. energy: -2.093 local terms energy: -244.159186 where: bonds (distance) C4'-P energy: -47.750 bonds (distance) P-C4' energy: -45.092 flat angles C4'-P-C4' energy: -48.024 flat angles P-C4'-P energy: -40.986 tors. eta vs tors. theta energy: -62.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -586.443199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.443199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.443199 (E_RNA) where: Base-Base interactions energy: -363.758 where: short stacking energy: -177.512 Base-Backbone interact. energy: -1.657 local terms energy: -221.028215 where: bonds (distance) C4'-P energy: -41.067 bonds (distance) P-C4' energy: -47.823 flat angles C4'-P-C4' energy: -43.021 flat angles P-C4'-P energy: -33.805 tors. eta vs tors. theta energy: -55.311 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: 10 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -500.766003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.766003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.766003 (E_RNA) where: Base-Base interactions energy: -319.229 where: short stacking energy: -171.365 Base-Backbone interact. energy: 0.303 local terms energy: -181.839833 where: bonds (distance) C4'-P energy: -37.889 bonds (distance) P-C4' energy: -41.341 flat angles C4'-P-C4' energy: -44.977 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -32.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -479.324082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.324082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.324082 (E_RNA) where: Base-Base interactions energy: -296.724 where: short stacking energy: -159.458 Base-Backbone interact. energy: -0.349 local terms energy: -182.251231 where: bonds (distance) C4'-P energy: -31.307 bonds (distance) P-C4' energy: -36.640 flat angles C4'-P-C4' energy: -49.523 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -39.770 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: 9 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -367.932582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.932582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.932582 (E_RNA) where: Base-Base interactions energy: -224.987 where: short stacking energy: -109.335 Base-Backbone interact. energy: -1.587 local terms energy: -141.358682 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -41.501 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -13.893 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: 8, replica: 1 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -323.878929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.878929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.878929 (E_RNA) where: Base-Base interactions energy: -178.435 where: short stacking energy: -109.260 Base-Backbone interact. energy: 0.565 local terms energy: -146.008908 where: bonds (distance) C4'-P energy: -31.909 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -38.541 flat angles P-C4'-P energy: -29.395 tors. eta vs tors. theta energy: -20.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -288.949764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.949764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.949764 (E_RNA) where: Base-Base interactions energy: -145.621 where: short stacking energy: -81.348 Base-Backbone interact. energy: -0.832 local terms energy: -142.496396 where: bonds (distance) C4'-P energy: -33.821 bonds (distance) P-C4' energy: -36.651 flat angles C4'-P-C4' energy: -34.697 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -16.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -212.299736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.299736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.299736 (E_RNA) where: Base-Base interactions energy: -86.732 where: short stacking energy: -86.013 Base-Backbone interact. energy: -0.388 local terms energy: -125.180147 where: bonds (distance) C4'-P energy: -32.223 bonds (distance) P-C4' energy: -39.950 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -9.378 tors. eta vs tors. theta energy: -14.969 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: 7 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -707.098751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.098751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.098751 (E_RNA) where: Base-Base interactions energy: -466.553 where: short stacking energy: -225.256 Base-Backbone interact. energy: -0.926 local terms energy: -239.619993 where: bonds (distance) C4'-P energy: -41.765 bonds (distance) P-C4' energy: -46.704 flat angles C4'-P-C4' energy: -52.591 flat angles P-C4'-P energy: -32.663 tors. eta vs tors. theta energy: -65.898 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: 2, replica: 5 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -671.891691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.891691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.891691 (E_RNA) where: Base-Base interactions energy: -472.213 where: short stacking energy: -203.114 Base-Backbone interact. energy: -0.448 local terms energy: -199.230813 where: bonds (distance) C4'-P energy: -35.030 bonds (distance) P-C4' energy: -38.554 flat angles C4'-P-C4' energy: -40.529 flat angles P-C4'-P energy: -31.095 tors. eta vs tors. theta energy: -54.023 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: 4 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -688.893202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.893202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.893202 (E_RNA) where: Base-Base interactions energy: -450.775 where: short stacking energy: -212.746 Base-Backbone interact. energy: -0.592 local terms energy: -237.525660 where: bonds (distance) C4'-P energy: -40.516 bonds (distance) P-C4' energy: -46.258 flat angles C4'-P-C4' energy: -47.753 flat angles P-C4'-P energy: -38.932 tors. eta vs tors. theta energy: -64.067 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: 2 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -586.550000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.550000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.550000 (E_RNA) where: Base-Base interactions energy: -375.166 where: short stacking energy: -185.183 Base-Backbone interact. energy: -1.017 local terms energy: -210.367672 where: bonds (distance) C4'-P energy: -48.392 bonds (distance) P-C4' energy: -41.179 flat angles C4'-P-C4' energy: -49.708 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -490.383642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.383642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.383642 (E_RNA) where: Base-Base interactions energy: -298.410 where: short stacking energy: -161.408 Base-Backbone interact. energy: -0.620 local terms energy: -191.353179 where: bonds (distance) C4'-P energy: -40.203 bonds (distance) P-C4' energy: -40.673 flat angles C4'-P-C4' energy: -45.516 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -39.768 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: 6, replica: 10 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -499.017497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.017497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.017497 (E_RNA) where: Base-Base interactions energy: -311.700 where: short stacking energy: -176.609 Base-Backbone interact. energy: -1.089 local terms energy: -186.228845 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -38.575 flat angles C4'-P-C4' energy: -48.654 flat angles P-C4'-P energy: -37.896 tors. eta vs tors. theta energy: -41.001 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: 7, replica: 9 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -345.603683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.603683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.603683 (E_RNA) where: Base-Base interactions energy: -193.242 where: short stacking energy: -109.399 Base-Backbone interact. energy: -1.695 local terms energy: -150.666761 where: bonds (distance) C4'-P energy: -37.972 bonds (distance) P-C4' energy: -40.134 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -20.804 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: 8, replica: 1 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -287.160241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.160241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.160241 (E_RNA) where: Base-Base interactions energy: -149.549 where: short stacking energy: -97.089 Base-Backbone interact. energy: 1.306 local terms energy: -138.916598 where: bonds (distance) C4'-P energy: -36.013 bonds (distance) P-C4' energy: -36.471 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -6.510 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: 9, replica: 6 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -318.805768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.805768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.805768 (E_RNA) where: Base-Base interactions energy: -179.474 where: short stacking energy: -108.021 Base-Backbone interact. energy: -0.987 local terms energy: -138.345013 where: bonds (distance) C4'-P energy: -34.913 bonds (distance) P-C4' energy: -38.461 flat angles C4'-P-C4' energy: -36.868 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -13.106 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: 10, replica: 3 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -219.791565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.791565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.791565 (E_RNA) where: Base-Base interactions energy: -87.003 where: short stacking energy: -70.334 Base-Backbone interact. energy: 1.579 local terms energy: -134.367484 where: bonds (distance) C4'-P energy: -42.615 bonds (distance) P-C4' energy: -35.173 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -2.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -705.435838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.435838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.435838 (E_RNA) where: Base-Base interactions energy: -460.482 where: short stacking energy: -240.269 Base-Backbone interact. energy: -0.633 local terms energy: -244.320640 where: bonds (distance) C4'-P energy: -42.479 bonds (distance) P-C4' energy: -47.386 flat angles C4'-P-C4' energy: -52.621 flat angles P-C4'-P energy: -30.634 tors. eta vs tors. theta energy: -71.202 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: 2, replica: 4 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -702.039372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.039372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.039372 (E_RNA) where: Base-Base interactions energy: -469.377 where: short stacking energy: -218.464 Base-Backbone interact. energy: -0.377 local terms energy: -232.285166 where: bonds (distance) C4'-P energy: -41.630 bonds (distance) P-C4' energy: -49.781 flat angles C4'-P-C4' energy: -42.486 flat angles P-C4'-P energy: -38.828 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: 3, replica: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -650.306801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.306801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.306801 (E_RNA) where: Base-Base interactions energy: -429.612 where: short stacking energy: -190.301 Base-Backbone interact. energy: 0.727 local terms energy: -221.421680 where: bonds (distance) C4'-P energy: -44.869 bonds (distance) P-C4' energy: -42.125 flat angles C4'-P-C4' energy: -51.103 flat angles P-C4'-P energy: -34.742 tors. eta vs tors. theta energy: -48.582 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: 4, replica: 2 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -561.126323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.126323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.126323 (E_RNA) where: Base-Base interactions energy: -362.471 where: short stacking energy: -174.221 Base-Backbone interact. energy: 0.723 local terms energy: -199.379065 where: bonds (distance) C4'-P energy: -42.650 bonds (distance) P-C4' energy: -35.246 flat angles C4'-P-C4' energy: -50.191 flat angles P-C4'-P energy: -31.586 tors. eta vs tors. theta energy: -39.707 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: 5, replica: 8 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -498.892837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.892837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.892837 (E_RNA) where: Base-Base interactions energy: -307.764 where: short stacking energy: -158.861 Base-Backbone interact. energy: -0.492 local terms energy: -190.637078 where: bonds (distance) C4'-P energy: -42.640 bonds (distance) P-C4' energy: -42.467 flat angles C4'-P-C4' energy: -35.878 flat angles P-C4'-P energy: -30.620 tors. eta vs tors. theta energy: -39.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -457.955006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.955006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.955006 (E_RNA) where: Base-Base interactions energy: -290.445 where: short stacking energy: -146.096 Base-Backbone interact. energy: 1.660 local terms energy: -169.170653 where: bonds (distance) C4'-P energy: -40.162 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -45.328 flat angles P-C4'-P energy: -28.797 tors. eta vs tors. theta energy: -29.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -341.824842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.824842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.824842 (E_RNA) where: Base-Base interactions energy: -198.599 where: short stacking energy: -106.799 Base-Backbone interact. energy: -1.058 local terms energy: -142.167782 where: bonds (distance) C4'-P energy: -38.155 bonds (distance) P-C4' energy: -40.223 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -7.720 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: 1 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -278.770739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.770739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.770739 (E_RNA) where: Base-Base interactions energy: -135.047 where: short stacking energy: -91.468 Base-Backbone interact. energy: -0.492 local terms energy: -143.232399 where: bonds (distance) C4'-P energy: -37.448 bonds (distance) P-C4' energy: -42.230 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -13.832 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: 6 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -296.050802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.050802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.050802 (E_RNA) where: Base-Base interactions energy: -166.043 where: short stacking energy: -85.653 Base-Backbone interact. energy: -2.096 local terms energy: -127.911498 where: bonds (distance) C4'-P energy: -39.943 bonds (distance) P-C4' energy: -35.645 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -1.247 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: 10, replica: 3 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -218.364838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.364838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.364838 (E_RNA) where: Base-Base interactions energy: -78.353 where: short stacking energy: -69.568 Base-Backbone interact. energy: 0.056 local terms energy: -140.068347 where: bonds (distance) C4'-P energy: -41.594 bonds (distance) P-C4' energy: -40.900 flat angles C4'-P-C4' energy: -36.148 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: 3.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -704.220954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.220954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.220954 (E_RNA) where: Base-Base interactions energy: -461.591 where: short stacking energy: -226.008 Base-Backbone interact. energy: -2.830 local terms energy: -239.800665 where: bonds (distance) C4'-P energy: -38.092 bonds (distance) P-C4' energy: -46.261 flat angles C4'-P-C4' energy: -50.637 flat angles P-C4'-P energy: -37.789 tors. eta vs tors. theta energy: -67.021 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: 4 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -709.819789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.819789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.819789 (E_RNA) where: Base-Base interactions energy: -474.860 where: short stacking energy: -232.426 Base-Backbone interact. energy: -1.239 local terms energy: -233.720273 where: bonds (distance) C4'-P energy: -33.923 bonds (distance) P-C4' energy: -47.439 flat angles C4'-P-C4' energy: -50.108 flat angles P-C4'-P energy: -37.990 tors. eta vs tors. theta energy: -64.261 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: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -642.877879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.877879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.877879 (E_RNA) where: Base-Base interactions energy: -407.571 where: short stacking energy: -173.147 Base-Backbone interact. energy: -3.489 local terms energy: -231.817990 where: bonds (distance) C4'-P energy: -47.293 bonds (distance) P-C4' energy: -48.881 flat angles C4'-P-C4' energy: -46.802 flat angles P-C4'-P energy: -37.399 tors. eta vs tors. theta energy: -51.443 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: 4, replica: 2 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -572.824961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.824961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.824961 (E_RNA) where: Base-Base interactions energy: -374.233 where: short stacking energy: -177.320 Base-Backbone interact. energy: -1.270 local terms energy: -197.321876 where: bonds (distance) C4'-P energy: -32.497 bonds (distance) P-C4' energy: -44.224 flat angles C4'-P-C4' energy: -45.707 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -49.392 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: 5, replica: 8 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -494.454665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.454665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.454665 (E_RNA) where: Base-Base interactions energy: -303.693 where: short stacking energy: -159.033 Base-Backbone interact. energy: -0.688 local terms energy: -190.073163 where: bonds (distance) C4'-P energy: -39.652 bonds (distance) P-C4' energy: -37.544 flat angles C4'-P-C4' energy: -44.362 flat angles P-C4'-P energy: -33.288 tors. eta vs tors. theta energy: -35.226 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: 6, replica: 10 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -476.818516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.818516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.818516 (E_RNA) where: Base-Base interactions energy: -295.555 where: short stacking energy: -145.424 Base-Backbone interact. energy: -1.334 local terms energy: -179.929593 where: bonds (distance) C4'-P energy: -43.333 bonds (distance) P-C4' energy: -38.399 flat angles C4'-P-C4' energy: -39.643 flat angles P-C4'-P energy: -27.660 tors. eta vs tors. theta energy: -30.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -280.110402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.110402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.110402 (E_RNA) where: Base-Base interactions energy: -128.479 where: short stacking energy: -85.438 Base-Backbone interact. energy: 0.824 local terms energy: -152.455654 where: bonds (distance) C4'-P energy: -46.004 bonds (distance) P-C4' energy: -44.730 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -11.494 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: 8, replica: 9 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -322.733879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.733879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.733879 (E_RNA) where: Base-Base interactions energy: -166.325 where: short stacking energy: -105.467 Base-Backbone interact. energy: -1.386 local terms energy: -155.023043 where: bonds (distance) C4'-P energy: -38.848 bonds (distance) P-C4' energy: -45.451 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -19.736 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: 9, replica: 6 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -332.135968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.135968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.135968 (E_RNA) where: Base-Base interactions energy: -177.474 where: short stacking energy: -100.195 Base-Backbone interact. energy: 0.626 local terms energy: -155.287378 where: bonds (distance) C4'-P energy: -36.885 bonds (distance) P-C4' energy: -38.213 flat angles C4'-P-C4' energy: -39.501 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -17.754 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: 3 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -249.139694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.139694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.139694 (E_RNA) where: Base-Base interactions energy: -107.533 where: short stacking energy: -75.359 Base-Backbone interact. energy: -0.606 local terms energy: -141.001003 where: bonds (distance) C4'-P energy: -42.156 bonds (distance) P-C4' energy: -32.547 flat angles C4'-P-C4' energy: -45.024 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: 3.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -700.206273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.206273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.206273 (E_RNA) where: Base-Base interactions energy: -461.213 where: short stacking energy: -207.460 Base-Backbone interact. energy: -2.709 local terms energy: -236.284808 where: bonds (distance) C4'-P energy: -36.577 bonds (distance) P-C4' energy: -47.822 flat angles C4'-P-C4' energy: -53.945 flat angles P-C4'-P energy: -31.563 tors. eta vs tors. theta energy: -66.377 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: 4 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -728.244540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.244540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.244540 (E_RNA) where: Base-Base interactions energy: -478.597 where: short stacking energy: -226.233 Base-Backbone interact. energy: -0.368 local terms energy: -249.280061 where: bonds (distance) C4'-P energy: -45.868 bonds (distance) P-C4' energy: -46.566 flat angles C4'-P-C4' energy: -51.550 flat angles P-C4'-P energy: -36.495 tors. eta vs tors. theta energy: -68.801 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: 5 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -636.456515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.456515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.456515 (E_RNA) where: Base-Base interactions energy: -427.200 where: short stacking energy: -195.494 Base-Backbone interact. energy: -0.443 local terms energy: -208.814150 where: bonds (distance) C4'-P energy: -40.273 bonds (distance) P-C4' energy: -37.121 flat angles C4'-P-C4' energy: -48.058 flat angles P-C4'-P energy: -28.427 tors. eta vs tors. theta energy: -54.935 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: 4, replica: 2 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -568.908928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.908928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.908928 (E_RNA) where: Base-Base interactions energy: -376.157 where: short stacking energy: -180.250 Base-Backbone interact. energy: 0.479 local terms energy: -193.230401 where: bonds (distance) C4'-P energy: -36.109 bonds (distance) P-C4' energy: -44.545 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -32.842 tors. eta vs tors. theta energy: -47.475 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: 8 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -467.238878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.238878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.238878 (E_RNA) where: Base-Base interactions energy: -280.272 where: short stacking energy: -123.432 Base-Backbone interact. energy: -1.446 local terms energy: -185.520756 where: bonds (distance) C4'-P energy: -40.657 bonds (distance) P-C4' energy: -43.341 flat angles C4'-P-C4' energy: -41.532 flat angles P-C4'-P energy: -29.235 tors. eta vs tors. theta energy: -30.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -465.361979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.361979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.361979 (E_RNA) where: Base-Base interactions energy: -281.107 where: short stacking energy: -144.297 Base-Backbone interact. energy: -0.271 local terms energy: -183.984350 where: bonds (distance) C4'-P energy: -39.493 bonds (distance) P-C4' energy: -39.604 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -34.165 tors. eta vs tors. theta energy: -37.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -329.365989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.365989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.365989 (E_RNA) where: Base-Base interactions energy: -177.387 where: short stacking energy: -108.709 Base-Backbone interact. energy: -2.100 local terms energy: -149.879465 where: bonds (distance) C4'-P energy: -33.503 bonds (distance) P-C4' energy: -45.924 flat angles C4'-P-C4' energy: -42.246 flat angles P-C4'-P energy: -19.961 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: 8, replica: 6 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -347.485287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.485287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.485287 (E_RNA) where: Base-Base interactions energy: -171.696 where: short stacking energy: -112.136 Base-Backbone interact. energy: 0.358 local terms energy: -176.147568 where: bonds (distance) C4'-P energy: -37.345 bonds (distance) P-C4' energy: -43.468 flat angles C4'-P-C4' energy: -43.113 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -24.881 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: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -279.542532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.542532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.542532 (E_RNA) where: Base-Base interactions energy: -133.447 where: short stacking energy: -71.483 Base-Backbone interact. energy: 0.516 local terms energy: -146.611421 where: bonds (distance) C4'-P energy: -43.517 bonds (distance) P-C4' energy: -36.819 flat angles C4'-P-C4' energy: -40.658 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -8.342 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: 10, replica: 3 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -269.633936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.633936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.633936 (E_RNA) where: Base-Base interactions energy: -139.628 where: short stacking energy: -78.687 Base-Backbone interact. energy: -0.625 local terms energy: -129.380509 where: bonds (distance) C4'-P energy: -48.523 bonds (distance) P-C4' energy: -32.460 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -2.668 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: 1, replica: 4 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -735.023851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.023851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.023851 (E_RNA) where: Base-Base interactions energy: -496.723 where: short stacking energy: -233.783 Base-Backbone interact. energy: -0.418 local terms energy: -237.882873 where: bonds (distance) C4'-P energy: -37.775 bonds (distance) P-C4' energy: -48.676 flat angles C4'-P-C4' energy: -48.627 flat angles P-C4'-P energy: -35.155 tors. eta vs tors. theta energy: -67.651 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: 2, replica: 7 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -706.966200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.966200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.966200 (E_RNA) where: Base-Base interactions energy: -472.922 where: short stacking energy: -234.308 Base-Backbone interact. energy: -3.599 local terms energy: -230.444766 where: bonds (distance) C4'-P energy: -41.556 bonds (distance) P-C4' energy: -40.057 flat angles C4'-P-C4' energy: -48.959 flat angles P-C4'-P energy: -33.972 tors. eta vs tors. theta energy: -65.900 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: 3, replica: 2 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -592.559137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.559137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.559137 (E_RNA) where: Base-Base interactions energy: -389.489 where: short stacking energy: -193.972 Base-Backbone interact. energy: -0.442 local terms energy: -202.627949 where: bonds (distance) C4'-P energy: -45.479 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -46.032 flat angles P-C4'-P energy: -31.666 tors. eta vs tors. theta energy: -47.744 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: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -591.123446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.123446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.123446 (E_RNA) where: Base-Base interactions energy: -377.584 where: short stacking energy: -170.059 Base-Backbone interact. energy: -0.763 local terms energy: -212.776441 where: bonds (distance) C4'-P energy: -43.604 bonds (distance) P-C4' energy: -45.483 flat angles C4'-P-C4' energy: -48.685 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -48.192 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: 8 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -506.433290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.433290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.433290 (E_RNA) where: Base-Base interactions energy: -327.651 where: short stacking energy: -139.673 Base-Backbone interact. energy: -0.646 local terms energy: -178.136877 where: bonds (distance) C4'-P energy: -41.382 bonds (distance) P-C4' energy: -37.312 flat angles C4'-P-C4' energy: -36.892 flat angles P-C4'-P energy: -28.946 tors. eta vs tors. theta energy: -33.605 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: 6, replica: 10 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -473.547771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.547771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.547771 (E_RNA) where: Base-Base interactions energy: -287.469 where: short stacking energy: -138.406 Base-Backbone interact. energy: 0.387 local terms energy: -186.466354 where: bonds (distance) C4'-P energy: -42.459 bonds (distance) P-C4' energy: -33.593 flat angles C4'-P-C4' energy: -49.241 flat angles P-C4'-P energy: -28.421 tors. eta vs tors. theta energy: -32.753 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: 7, replica: 1 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -341.772368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.772368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.772368 (E_RNA) where: Base-Base interactions energy: -186.724 where: short stacking energy: -105.317 Base-Backbone interact. energy: 1.004 local terms energy: -156.052369 where: bonds (distance) C4'-P energy: -45.291 bonds (distance) P-C4' energy: -42.884 flat angles C4'-P-C4' energy: -45.705 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -7.967 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: 6 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -342.779004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.779004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.779004 (E_RNA) where: Base-Base interactions energy: -203.675 where: short stacking energy: -116.642 Base-Backbone interact. energy: -1.234 local terms energy: -137.869487 where: bonds (distance) C4'-P energy: -37.841 bonds (distance) P-C4' energy: -32.181 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -17.448 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: 9, replica: 3 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -297.534693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.534693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.534693 (E_RNA) where: Base-Base interactions energy: -158.507 where: short stacking energy: -98.112 Base-Backbone interact. energy: -0.570 local terms energy: -138.457378 where: bonds (distance) C4'-P energy: -40.372 bonds (distance) P-C4' energy: -36.676 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -10.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -280.426693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.426693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.426693 (E_RNA) where: Base-Base interactions energy: -144.784 where: short stacking energy: -94.003 Base-Backbone interact. energy: -0.727 local terms energy: -134.915234 where: bonds (distance) C4'-P energy: -36.866 bonds (distance) P-C4' energy: -37.060 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -11.522 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: 1, replica: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -737.282846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.282846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.282846 (E_RNA) where: Base-Base interactions energy: -488.563 where: short stacking energy: -237.014 Base-Backbone interact. energy: -1.952 local terms energy: -246.768409 where: bonds (distance) C4'-P energy: -44.774 bonds (distance) P-C4' energy: -47.544 flat angles C4'-P-C4' energy: -50.669 flat angles P-C4'-P energy: -35.418 tors. eta vs tors. theta energy: -68.363 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: 7 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -714.426674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.426674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.426674 (E_RNA) where: Base-Base interactions energy: -468.284 where: short stacking energy: -218.206 Base-Backbone interact. energy: -2.575 local terms energy: -243.567643 where: bonds (distance) C4'-P energy: -47.210 bonds (distance) P-C4' energy: -47.767 flat angles C4'-P-C4' energy: -45.726 flat angles P-C4'-P energy: -35.379 tors. eta vs tors. theta energy: -67.486 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: 3, replica: 2 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -611.977838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.977838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.977838 (E_RNA) where: Base-Base interactions energy: -399.568 where: short stacking energy: -200.374 Base-Backbone interact. energy: -0.712 local terms energy: -211.697918 where: bonds (distance) C4'-P energy: -45.649 bonds (distance) P-C4' energy: -44.671 flat angles C4'-P-C4' energy: -41.781 flat angles P-C4'-P energy: -32.675 tors. eta vs tors. theta energy: -46.922 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: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -561.021446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.021446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.021446 (E_RNA) where: Base-Base interactions energy: -354.447 where: short stacking energy: -170.992 Base-Backbone interact. energy: 0.595 local terms energy: -207.169830 where: bonds (distance) C4'-P energy: -45.903 bonds (distance) P-C4' energy: -37.755 flat angles C4'-P-C4' energy: -44.099 flat angles P-C4'-P energy: -33.584 tors. eta vs tors. theta energy: -45.829 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: 71 Temperature: 1.100000 Total energy: -501.298717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.298717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.298717 (E_RNA) where: Base-Base interactions energy: -317.753 where: short stacking energy: -172.145 Base-Backbone interact. energy: -2.375 local terms energy: -181.170758 where: bonds (distance) C4'-P energy: -41.287 bonds (distance) P-C4' energy: -37.508 flat angles C4'-P-C4' energy: -42.639 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -35.709 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: 10 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -485.794128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.794128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.794128 (E_RNA) where: Base-Base interactions energy: -295.621 where: short stacking energy: -147.105 Base-Backbone interact. energy: 0.463 local terms energy: -190.636449 where: bonds (distance) C4'-P energy: -44.474 bonds (distance) P-C4' energy: -40.555 flat angles C4'-P-C4' energy: -39.496 flat angles P-C4'-P energy: -29.671 tors. eta vs tors. theta energy: -36.441 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: 1 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -308.844162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.844162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.844162 (E_RNA) where: Base-Base interactions energy: -162.043 where: short stacking energy: -113.074 Base-Backbone interact. energy: 0.038 local terms energy: -146.838362 where: bonds (distance) C4'-P energy: -32.210 bonds (distance) P-C4' energy: -39.894 flat angles C4'-P-C4' energy: -37.579 flat angles P-C4'-P energy: -12.215 tors. eta vs tors. theta energy: -24.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -319.157150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.157150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.157150 (E_RNA) where: Base-Base interactions energy: -178.029 where: short stacking energy: -91.038 Base-Backbone interact. energy: -0.072 local terms energy: -141.055736 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -48.413 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: -8.889 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: 9, replica: 3 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -291.218389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.218389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.218389 (E_RNA) where: Base-Base interactions energy: -162.699 where: short stacking energy: -96.025 Base-Backbone interact. energy: -0.503 local terms energy: -128.015607 where: bonds (distance) C4'-P energy: -32.493 bonds (distance) P-C4' energy: -41.248 flat angles C4'-P-C4' energy: -36.125 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -1.019 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: 10, replica: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -256.697166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.697166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.697166 (E_RNA) where: Base-Base interactions energy: -127.923 where: short stacking energy: -79.344 Base-Backbone interact. energy: -3.382 local terms energy: -125.392552 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -37.855 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -10.190 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: 1, replica: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -716.945713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.945713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.945713 (E_RNA) where: Base-Base interactions energy: -471.542 where: short stacking energy: -239.154 Base-Backbone interact. energy: -1.157 local terms energy: -244.247314 where: bonds (distance) C4'-P energy: -47.189 bonds (distance) P-C4' energy: -49.713 flat angles C4'-P-C4' energy: -51.941 flat angles P-C4'-P energy: -32.648 tors. eta vs tors. theta energy: -62.756 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: 4 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -712.289518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.289518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.289518 (E_RNA) where: Base-Base interactions energy: -485.511 where: short stacking energy: -216.141 Base-Backbone interact. energy: -0.380 local terms energy: -226.398376 where: bonds (distance) C4'-P energy: -42.088 bonds (distance) P-C4' energy: -48.923 flat angles C4'-P-C4' energy: -47.451 flat angles P-C4'-P energy: -27.758 tors. eta vs tors. theta energy: -60.179 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: 2 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -619.330989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.330989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.330989 (E_RNA) where: Base-Base interactions energy: -399.655 where: short stacking energy: -207.804 Base-Backbone interact. energy: 0.495 local terms energy: -220.170960 where: bonds (distance) C4'-P energy: -42.631 bonds (distance) P-C4' energy: -43.850 flat angles C4'-P-C4' energy: -50.371 flat angles P-C4'-P energy: -33.543 tors. eta vs tors. theta energy: -49.776 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: 4, replica: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -578.140529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.140529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.140529 (E_RNA) where: Base-Base interactions energy: -388.794 where: short stacking energy: -186.229 Base-Backbone interact. energy: -0.885 local terms energy: -188.461590 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -47.340 flat angles C4'-P-C4' energy: -39.507 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -45.917 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: 8 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -527.999030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.999030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.999030 (E_RNA) where: Base-Base interactions energy: -335.985 where: short stacking energy: -159.220 Base-Backbone interact. energy: -1.016 local terms energy: -190.997844 where: bonds (distance) C4'-P energy: -39.961 bonds (distance) P-C4' energy: -43.064 flat angles C4'-P-C4' energy: -41.402 flat angles P-C4'-P energy: -31.763 tors. eta vs tors. theta energy: -34.808 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: 10 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -485.184931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.184931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.184931 (E_RNA) where: Base-Base interactions energy: -298.030 where: short stacking energy: -145.511 Base-Backbone interact. energy: -0.593 local terms energy: -186.562276 where: bonds (distance) C4'-P energy: -43.675 bonds (distance) P-C4' energy: -43.379 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -31.443 tors. eta vs tors. theta energy: -33.420 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: 1 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -347.486679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.486679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.486679 (E_RNA) where: Base-Base interactions energy: -188.731 where: short stacking energy: -114.256 Base-Backbone interact. energy: -0.380 local terms energy: -158.375297 where: bonds (distance) C4'-P energy: -37.319 bonds (distance) P-C4' energy: -39.107 flat angles C4'-P-C4' energy: -37.212 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -24.972 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: 8, replica: 6 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -310.865886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.865886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.865886 (E_RNA) where: Base-Base interactions energy: -174.854 where: short stacking energy: -96.468 Base-Backbone interact. energy: -1.546 local terms energy: -134.465139 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -42.086 flat angles C4'-P-C4' energy: -41.020 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -5.170 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: 9, replica: 3 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -267.789464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.789464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.789464 (E_RNA) where: Base-Base interactions energy: -115.106 where: short stacking energy: -76.450 Base-Backbone interact. energy: 0.841 local terms energy: -153.524581 where: bonds (distance) C4'-P energy: -47.410 bonds (distance) P-C4' energy: -41.392 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -6.746 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: 10, replica: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -240.600522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.600522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.600522 (E_RNA) where: Base-Base interactions energy: -117.678 where: short stacking energy: -67.996 Base-Backbone interact. energy: 10.004 local terms energy: -132.926388 where: bonds (distance) C4'-P energy: -36.093 bonds (distance) P-C4' energy: -32.729 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -6.128 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: 1, replica: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -716.354823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.354823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.354823 (E_RNA) where: Base-Base interactions energy: -488.166 where: short stacking energy: -218.152 Base-Backbone interact. energy: 0.733 local terms energy: -228.922195 where: bonds (distance) C4'-P energy: -36.041 bonds (distance) P-C4' energy: -48.773 flat angles C4'-P-C4' energy: -51.859 flat angles P-C4'-P energy: -38.010 tors. eta vs tors. theta energy: -54.239 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: 2, replica: 4 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -734.398095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.398095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.398095 (E_RNA) where: Base-Base interactions energy: -499.998 where: short stacking energy: -233.143 Base-Backbone interact. energy: -0.337 local terms energy: -234.063845 where: bonds (distance) C4'-P energy: -39.330 bonds (distance) P-C4' energy: -48.534 flat angles C4'-P-C4' energy: -51.816 flat angles P-C4'-P energy: -29.715 tors. eta vs tors. theta energy: -64.669 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: 2 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -595.909187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.909187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.909187 (E_RNA) where: Base-Base interactions energy: -378.930 where: short stacking energy: -193.999 Base-Backbone interact. energy: -0.520 local terms energy: -216.459150 where: bonds (distance) C4'-P energy: -50.042 bonds (distance) P-C4' energy: -46.240 flat angles C4'-P-C4' energy: -40.561 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -55.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -609.584323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.584323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.584323 (E_RNA) where: Base-Base interactions energy: -411.406 where: short stacking energy: -186.675 Base-Backbone interact. energy: -0.351 local terms energy: -197.827369 where: bonds (distance) C4'-P energy: -42.298 bonds (distance) P-C4' energy: -39.522 flat angles C4'-P-C4' energy: -44.965 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -44.664 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: 73 Temperature: 1.100000 Total energy: -568.489273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.489273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.489273 (E_RNA) where: Base-Base interactions energy: -362.378 where: short stacking energy: -185.092 Base-Backbone interact. energy: -0.763 local terms energy: -205.348415 where: bonds (distance) C4'-P energy: -42.481 bonds (distance) P-C4' energy: -49.983 flat angles C4'-P-C4' energy: -42.893 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -49.171 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: 10 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -500.520457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.520457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.520457 (E_RNA) where: Base-Base interactions energy: -315.438 where: short stacking energy: -143.240 Base-Backbone interact. energy: -1.627 local terms energy: -183.455877 where: bonds (distance) C4'-P energy: -37.502 bonds (distance) P-C4' energy: -44.654 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -31.376 tors. eta vs tors. theta energy: -37.828 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: 1 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -362.554364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.554364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.554364 (E_RNA) where: Base-Base interactions energy: -210.958 where: short stacking energy: -122.416 Base-Backbone interact. energy: -0.898 local terms energy: -150.698962 where: bonds (distance) C4'-P energy: -34.292 bonds (distance) P-C4' energy: -34.211 flat angles C4'-P-C4' energy: -35.982 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -21.504 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: 8, replica: 3 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -244.108352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.108352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.108352 (E_RNA) where: Base-Base interactions energy: -102.501 where: short stacking energy: -89.248 Base-Backbone interact. energy: 0.151 local terms energy: -141.758290 where: bonds (distance) C4'-P energy: -34.084 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -8.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -262.078661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.078661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.078661 (E_RNA) where: Base-Base interactions energy: -135.697 where: short stacking energy: -73.483 Base-Backbone interact. energy: -0.573 local terms energy: -125.809129 where: bonds (distance) C4'-P energy: -37.440 bonds (distance) P-C4' energy: -36.195 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -4.917 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: 10, replica: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -215.486158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.486158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.486158 (E_RNA) where: Base-Base interactions energy: -84.174 where: short stacking energy: -78.163 Base-Backbone interact. energy: 1.723 local terms energy: -133.034391 where: bonds (distance) C4'-P energy: -41.487 bonds (distance) P-C4' energy: -42.381 flat angles C4'-P-C4' energy: -37.463 flat angles P-C4'-P energy: -10.355 tors. eta vs tors. theta energy: -1.348 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: 1, replica: 4 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -744.804209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.804209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.804209 (E_RNA) where: Base-Base interactions energy: -494.166 where: short stacking energy: -235.678 Base-Backbone interact. energy: -0.844 local terms energy: -249.794657 where: bonds (distance) C4'-P energy: -46.679 bonds (distance) P-C4' energy: -44.228 flat angles C4'-P-C4' energy: -51.892 flat angles P-C4'-P energy: -36.373 tors. eta vs tors. theta energy: -70.623 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: 7 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -709.530884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.530884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.530884 (E_RNA) where: Base-Base interactions energy: -475.961 where: short stacking energy: -232.519 Base-Backbone interact. energy: -2.037 local terms energy: -231.532313 where: bonds (distance) C4'-P energy: -42.957 bonds (distance) P-C4' energy: -36.066 flat angles C4'-P-C4' energy: -56.278 flat angles P-C4'-P energy: -33.536 tors. eta vs tors. theta energy: -62.695 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: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -610.907533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.907533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.907533 (E_RNA) where: Base-Base interactions energy: -407.375 where: short stacking energy: -192.073 Base-Backbone interact. energy: -1.699 local terms energy: -201.833926 where: bonds (distance) C4'-P energy: -45.220 bonds (distance) P-C4' energy: -40.383 flat angles C4'-P-C4' energy: -50.134 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -42.450 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: 2 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -584.359251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.359251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.359251 (E_RNA) where: Base-Base interactions energy: -387.479 where: short stacking energy: -175.829 Base-Backbone interact. energy: -0.711 local terms energy: -196.169407 where: bonds (distance) C4'-P energy: -43.960 bonds (distance) P-C4' energy: -46.020 flat angles C4'-P-C4' energy: -40.947 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -38.799 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: 8 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -564.070904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.070904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.070904 (E_RNA) where: Base-Base interactions energy: -354.276 where: short stacking energy: -193.558 Base-Backbone interact. energy: 0.300 local terms energy: -210.094411 where: bonds (distance) C4'-P energy: -42.072 bonds (distance) P-C4' energy: -34.806 flat angles C4'-P-C4' energy: -43.304 flat angles P-C4'-P energy: -38.303 tors. eta vs tors. theta energy: -51.610 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: 10 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -481.996520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.996520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.996520 (E_RNA) where: Base-Base interactions energy: -283.177 where: short stacking energy: -155.217 Base-Backbone interact. energy: -0.895 local terms energy: -197.923894 where: bonds (distance) C4'-P energy: -48.227 bonds (distance) P-C4' energy: -47.190 flat angles C4'-P-C4' energy: -44.390 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -35.284 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: 7, replica: 3 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -291.437586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.437586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.437586 (E_RNA) where: Base-Base interactions energy: -142.539 where: short stacking energy: -102.536 Base-Backbone interact. energy: 1.667 local terms energy: -150.565582 where: bonds (distance) C4'-P energy: -37.810 bonds (distance) P-C4' energy: -33.815 flat angles C4'-P-C4' energy: -40.640 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: -11.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -306.729351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.729351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.729351 (E_RNA) where: Base-Base interactions energy: -149.546 where: short stacking energy: -110.345 Base-Backbone interact. energy: -0.468 local terms energy: -156.716100 where: bonds (distance) C4'-P energy: -40.665 bonds (distance) P-C4' energy: -42.451 flat angles C4'-P-C4' energy: -35.125 flat angles P-C4'-P energy: -30.958 tors. eta vs tors. theta energy: -7.518 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: 9, replica: 6 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -286.376676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.376676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.376676 (E_RNA) where: Base-Base interactions energy: -134.283 where: short stacking energy: -90.485 Base-Backbone interact. energy: 1.736 local terms energy: -153.829944 where: bonds (distance) C4'-P energy: -37.556 bonds (distance) P-C4' energy: -42.798 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -15.672 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: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -201.302027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.302027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.302027 (E_RNA) where: Base-Base interactions energy: -96.951 where: short stacking energy: -82.404 Base-Backbone interact. energy: 2.512 local terms energy: -106.863709 where: bonds (distance) C4'-P energy: -45.098 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -10.506 tors. eta vs tors. theta energy: 2.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -742.894058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.894058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.894058 (E_RNA) where: Base-Base interactions energy: -493.743 where: short stacking energy: -219.279 Base-Backbone interact. energy: -1.198 local terms energy: -247.953449 where: bonds (distance) C4'-P energy: -50.863 bonds (distance) P-C4' energy: -46.332 flat angles C4'-P-C4' energy: -47.409 flat angles P-C4'-P energy: -35.076 tors. eta vs tors. theta energy: -68.274 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: 7 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -698.541875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.541875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.541875 (E_RNA) where: Base-Base interactions energy: -452.712 where: short stacking energy: -226.176 Base-Backbone interact. energy: -2.603 local terms energy: -243.227119 where: bonds (distance) C4'-P energy: -38.966 bonds (distance) P-C4' energy: -49.057 flat angles C4'-P-C4' energy: -49.598 flat angles P-C4'-P energy: -40.650 tors. eta vs tors. theta energy: -64.956 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: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -590.816551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.816551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.816551 (E_RNA) where: Base-Base interactions energy: -398.621 where: short stacking energy: -188.368 Base-Backbone interact. energy: -1.471 local terms energy: -190.724592 where: bonds (distance) C4'-P energy: -37.593 bonds (distance) P-C4' energy: -39.331 flat angles C4'-P-C4' energy: -41.768 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -45.629 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: 8 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -583.590834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.590834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.590834 (E_RNA) where: Base-Base interactions energy: -385.842 where: short stacking energy: -203.589 Base-Backbone interact. energy: -1.160 local terms energy: -196.588446 where: bonds (distance) C4'-P energy: -35.113 bonds (distance) P-C4' energy: -40.406 flat angles C4'-P-C4' energy: -44.331 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -50.084 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: 5, replica: 2 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -549.349121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.349121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.349121 (E_RNA) where: Base-Base interactions energy: -350.580 where: short stacking energy: -176.274 Base-Backbone interact. energy: -2.458 local terms energy: -196.310484 where: bonds (distance) C4'-P energy: -34.303 bonds (distance) P-C4' energy: -43.399 flat angles C4'-P-C4' energy: -49.844 flat angles P-C4'-P energy: -31.440 tors. eta vs tors. theta energy: -37.325 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: 6, replica: 10 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -475.216212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.216212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.216212 (E_RNA) where: Base-Base interactions energy: -284.118 where: short stacking energy: -138.540 Base-Backbone interact. energy: -0.713 local terms energy: -190.385058 where: bonds (distance) C4'-P energy: -46.398 bonds (distance) P-C4' energy: -44.398 flat angles C4'-P-C4' energy: -51.231 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -29.926 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: 7, replica: 3 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -332.964036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.964036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.964036 (E_RNA) where: Base-Base interactions energy: -166.235 where: short stacking energy: -82.810 Base-Backbone interact. energy: -2.536 local terms energy: -164.192943 where: bonds (distance) C4'-P energy: -45.696 bonds (distance) P-C4' energy: -44.290 flat angles C4'-P-C4' energy: -37.672 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -11.986 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: 8, replica: 6 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -300.573406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.573406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.573406 (E_RNA) where: Base-Base interactions energy: -132.058 where: short stacking energy: -81.060 Base-Backbone interact. energy: -1.097 local terms energy: -167.418560 where: bonds (distance) C4'-P energy: -46.526 bonds (distance) P-C4' energy: -45.531 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -20.065 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: 1 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -232.208269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.208269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.208269 (E_RNA) where: Base-Base interactions energy: -120.002 where: short stacking energy: -84.538 Base-Backbone interact. energy: -0.890 local terms energy: -111.316827 where: bonds (distance) C4'-P energy: -38.798 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -22.367 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -1.444 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: 10, replica: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -205.303371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.303371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.303371 (E_RNA) where: Base-Base interactions energy: -66.356 where: short stacking energy: -54.428 Base-Backbone interact. energy: -1.956 local terms energy: -136.992204 where: bonds (distance) C4'-P energy: -50.239 bonds (distance) P-C4' energy: -48.301 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: 8.556 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: 1, replica: 4 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -745.672739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.672739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.672739 (E_RNA) where: Base-Base interactions energy: -496.375 where: short stacking energy: -240.960 Base-Backbone interact. energy: -0.101 local terms energy: -249.196752 where: bonds (distance) C4'-P energy: -50.617 bonds (distance) P-C4' energy: -39.902 flat angles C4'-P-C4' energy: -53.675 flat angles P-C4'-P energy: -31.975 tors. eta vs tors. theta energy: -73.028 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: 7 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -696.674980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.674980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.674980 (E_RNA) where: Base-Base interactions energy: -454.140 where: short stacking energy: -212.819 Base-Backbone interact. energy: -0.910 local terms energy: -241.625708 where: bonds (distance) C4'-P energy: -47.867 bonds (distance) P-C4' energy: -50.418 flat angles C4'-P-C4' energy: -44.530 flat angles P-C4'-P energy: -33.662 tors. eta vs tors. theta energy: -65.149 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: 3, replica: 8 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -604.583558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.583558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.583558 (E_RNA) where: Base-Base interactions energy: -395.627 where: short stacking energy: -191.422 Base-Backbone interact. energy: 1.453 local terms energy: -210.409537 where: bonds (distance) C4'-P energy: -38.713 bonds (distance) P-C4' energy: -48.152 flat angles C4'-P-C4' energy: -54.620 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -44.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -566.425676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.425676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.425676 (E_RNA) where: Base-Base interactions energy: -365.248 where: short stacking energy: -173.818 Base-Backbone interact. energy: -2.006 local terms energy: -199.171847 where: bonds (distance) C4'-P energy: -42.215 bonds (distance) P-C4' energy: -50.817 flat angles C4'-P-C4' energy: -35.416 flat angles P-C4'-P energy: -28.309 tors. eta vs tors. theta energy: -42.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -508.905541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.905541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.905541 (E_RNA) where: Base-Base interactions energy: -318.643 where: short stacking energy: -157.093 Base-Backbone interact. energy: -0.161 local terms energy: -190.101754 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -40.453 flat angles C4'-P-C4' energy: -46.911 flat angles P-C4'-P energy: -28.434 tors. eta vs tors. theta energy: -33.841 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: 6, replica: 10 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -492.019173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.019173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.019173 (E_RNA) where: Base-Base interactions energy: -296.252 where: short stacking energy: -131.418 Base-Backbone interact. energy: 0.128 local terms energy: -195.894785 where: bonds (distance) C4'-P energy: -39.967 bonds (distance) P-C4' energy: -47.754 flat angles C4'-P-C4' energy: -48.708 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -36.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -323.932936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.932936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.932936 (E_RNA) where: Base-Base interactions energy: -173.709 where: short stacking energy: -94.207 Base-Backbone interact. energy: -0.972 local terms energy: -149.251403 where: bonds (distance) C4'-P energy: -40.544 bonds (distance) P-C4' energy: -45.231 flat angles C4'-P-C4' energy: -37.739 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -12.459 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: 8, replica: 3 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -288.266136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.266136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.266136 (E_RNA) where: Base-Base interactions energy: -152.122 where: short stacking energy: -82.717 Base-Backbone interact. energy: -0.278 local terms energy: -135.866551 where: bonds (distance) C4'-P energy: -43.396 bonds (distance) P-C4' energy: -43.837 flat angles C4'-P-C4' energy: -18.800 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -15.029 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: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -227.551513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.551513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.551513 (E_RNA) where: Base-Base interactions energy: -97.286 where: short stacking energy: -69.420 Base-Backbone interact. energy: -1.042 local terms energy: -129.223667 where: bonds (distance) C4'-P energy: -42.179 bonds (distance) P-C4' energy: -41.641 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: 6.948 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: 10, replica: 1 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -210.412554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.412554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.412554 (E_RNA) where: Base-Base interactions energy: -76.811 where: short stacking energy: -61.327 Base-Backbone interact. energy: -0.517 local terms energy: -133.084933 where: bonds (distance) C4'-P energy: -39.066 bonds (distance) P-C4' energy: -41.316 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: 1.298 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: 4 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -748.734745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.734745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.734745 (E_RNA) where: Base-Base interactions energy: -514.724 where: short stacking energy: -236.168 Base-Backbone interact. energy: -0.475 local terms energy: -233.535832 where: bonds (distance) C4'-P energy: -41.069 bonds (distance) P-C4' energy: -43.364 flat angles C4'-P-C4' energy: -50.796 flat angles P-C4'-P energy: -31.986 tors. eta vs tors. theta energy: -66.320 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: 2, replica: 7 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -712.952032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.952032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.952032 (E_RNA) where: Base-Base interactions energy: -477.103 where: short stacking energy: -230.799 Base-Backbone interact. energy: -1.259 local terms energy: -234.590397 where: bonds (distance) C4'-P energy: -36.100 bonds (distance) P-C4' energy: -39.529 flat angles C4'-P-C4' energy: -53.250 flat angles P-C4'-P energy: -38.495 tors. eta vs tors. theta energy: -67.217 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: 3, replica: 8 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -589.111331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.111331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.111331 (E_RNA) where: Base-Base interactions energy: -360.985 where: short stacking energy: -187.767 Base-Backbone interact. energy: -1.009 local terms energy: -227.117837 where: bonds (distance) C4'-P energy: -46.728 bonds (distance) P-C4' energy: -43.636 flat angles C4'-P-C4' energy: -49.855 flat angles P-C4'-P energy: -33.116 tors. eta vs tors. theta energy: -53.781 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: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -570.553048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.553048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.553048 (E_RNA) where: Base-Base interactions energy: -359.314 where: short stacking energy: -164.446 Base-Backbone interact. energy: -3.076 local terms energy: -208.162907 where: bonds (distance) C4'-P energy: -41.464 bonds (distance) P-C4' energy: -47.885 flat angles C4'-P-C4' energy: -49.531 flat angles P-C4'-P energy: -28.129 tors. eta vs tors. theta energy: -41.154 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: 5, replica: 2 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -541.523712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.523712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.523712 (E_RNA) where: Base-Base interactions energy: -345.680 where: short stacking energy: -182.897 Base-Backbone interact. energy: -1.431 local terms energy: -194.412161 where: bonds (distance) C4'-P energy: -41.496 bonds (distance) P-C4' energy: -44.555 flat angles C4'-P-C4' energy: -40.597 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -41.988 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: 10 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -490.873616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.873616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.873616 (E_RNA) where: Base-Base interactions energy: -299.944 where: short stacking energy: -163.188 Base-Backbone interact. energy: -0.582 local terms energy: -190.347340 where: bonds (distance) C4'-P energy: -43.412 bonds (distance) P-C4' energy: -38.690 flat angles C4'-P-C4' energy: -40.359 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -42.263 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: 7, replica: 6 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -323.471888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.471888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.471888 (E_RNA) where: Base-Base interactions energy: -168.912 where: short stacking energy: -107.155 Base-Backbone interact. energy: 1.482 local terms energy: -156.041817 where: bonds (distance) C4'-P energy: -38.017 bonds (distance) P-C4' energy: -40.305 flat angles C4'-P-C4' energy: -40.123 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -11.752 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: 8, replica: 9 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -267.963399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.963399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.963399 (E_RNA) where: Base-Base interactions energy: -132.281 where: short stacking energy: -100.356 Base-Backbone interact. energy: 1.868 local terms energy: -137.550667 where: bonds (distance) C4'-P energy: -38.137 bonds (distance) P-C4' energy: -39.459 flat angles C4'-P-C4' energy: -40.488 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: 0.544 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: 3 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -248.173252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.173252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.173252 (E_RNA) where: Base-Base interactions energy: -129.771 where: short stacking energy: -78.095 Base-Backbone interact. energy: 2.278 local terms energy: -120.679517 where: bonds (distance) C4'-P energy: -41.225 bonds (distance) P-C4' energy: -40.047 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: 4.044 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: 10, replica: 1 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -204.321051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.321051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.321051 (E_RNA) where: Base-Base interactions energy: -94.430 where: short stacking energy: -70.074 Base-Backbone interact. energy: 2.144 local terms energy: -112.034650 where: bonds (distance) C4'-P energy: -32.268 bonds (distance) P-C4' energy: -38.686 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: 12.232 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: 4 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -756.298829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.298829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.298829 (E_RNA) where: Base-Base interactions energy: -512.346 where: short stacking energy: -248.167 Base-Backbone interact. energy: -0.888 local terms energy: -243.064690 where: bonds (distance) C4'-P energy: -43.790 bonds (distance) P-C4' energy: -38.702 flat angles C4'-P-C4' energy: -50.894 flat angles P-C4'-P energy: -41.180 tors. eta vs tors. theta energy: -68.498 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: 2, replica: 7 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -712.747736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.747736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.747736 (E_RNA) where: Base-Base interactions energy: -476.654 where: short stacking energy: -227.284 Base-Backbone interact. energy: -1.273 local terms energy: -234.820826 where: bonds (distance) C4'-P energy: -43.885 bonds (distance) P-C4' energy: -49.892 flat angles C4'-P-C4' energy: -42.787 flat angles P-C4'-P energy: -34.576 tors. eta vs tors. theta energy: -63.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -618.495185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.495185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.495185 (E_RNA) where: Base-Base interactions energy: -406.275 where: short stacking energy: -209.009 Base-Backbone interact. energy: -1.753 local terms energy: -210.467017 where: bonds (distance) C4'-P energy: -31.964 bonds (distance) P-C4' energy: -48.137 flat angles C4'-P-C4' energy: -45.432 flat angles P-C4'-P energy: -29.782 tors. eta vs tors. theta energy: -55.151 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: 4, replica: 5 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -576.876740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.876740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.876740 (E_RNA) where: Base-Base interactions energy: -364.495 where: short stacking energy: -182.026 Base-Backbone interact. energy: 2.436 local terms energy: -214.817680 where: bonds (distance) C4'-P energy: -45.616 bonds (distance) P-C4' energy: -43.504 flat angles C4'-P-C4' energy: -46.910 flat angles P-C4'-P energy: -29.654 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: 5, replica: 2 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -573.519639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.519639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.519639 (E_RNA) where: Base-Base interactions energy: -369.443 where: short stacking energy: -193.298 Base-Backbone interact. energy: 2.911 local terms energy: -206.988606 where: bonds (distance) C4'-P energy: -38.917 bonds (distance) P-C4' energy: -45.183 flat angles C4'-P-C4' energy: -44.117 flat angles P-C4'-P energy: -31.489 tors. eta vs tors. theta energy: -47.283 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: 6, replica: 10 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -467.789283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.789283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.789283 (E_RNA) where: Base-Base interactions energy: -281.295 where: short stacking energy: -165.003 Base-Backbone interact. energy: -2.443 local terms energy: -184.051047 where: bonds (distance) C4'-P energy: -43.591 bonds (distance) P-C4' energy: -32.218 flat angles C4'-P-C4' energy: -43.483 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -41.768 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: 7, replica: 6 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -296.277282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.277282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.277282 (E_RNA) where: Base-Base interactions energy: -149.943 where: short stacking energy: -96.145 Base-Backbone interact. energy: -0.811 local terms energy: -145.523103 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -45.810 flat angles C4'-P-C4' energy: -36.235 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -11.384 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: 9 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -280.054281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.054281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.054281 (E_RNA) where: Base-Base interactions energy: -129.176 where: short stacking energy: -80.279 Base-Backbone interact. energy: -0.486 local terms energy: -150.392381 where: bonds (distance) C4'-P energy: -43.476 bonds (distance) P-C4' energy: -43.389 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -9.060 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: 9, replica: 3 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -262.444911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.444911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.444911 (E_RNA) where: Base-Base interactions energy: -124.417 where: short stacking energy: -80.003 Base-Backbone interact. energy: 0.088 local terms energy: -138.116031 where: bonds (distance) C4'-P energy: -46.079 bonds (distance) P-C4' energy: -38.928 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: 0.296 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: 10, replica: 1 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -214.877356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.877356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.877356 (E_RNA) where: Base-Base interactions energy: -87.099 where: short stacking energy: -60.021 Base-Backbone interact. energy: 4.170 local terms energy: -131.948529 where: bonds (distance) C4'-P energy: -39.377 bonds (distance) P-C4' energy: -46.388 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -27.950 tors. eta vs tors. theta energy: 12.179 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: 1, replica: 4 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -758.939941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.939941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.939941 (E_RNA) where: Base-Base interactions energy: -521.603 where: short stacking energy: -243.258 Base-Backbone interact. energy: -0.869 local terms energy: -236.468104 where: bonds (distance) C4'-P energy: -41.796 bonds (distance) P-C4' energy: -37.431 flat angles C4'-P-C4' energy: -50.795 flat angles P-C4'-P energy: -38.321 tors. eta vs tors. theta energy: -68.125 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: 7 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -702.642044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.642044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.642044 (E_RNA) where: Base-Base interactions energy: -475.153 where: short stacking energy: -216.852 Base-Backbone interact. energy: -3.523 local terms energy: -223.966342 where: bonds (distance) C4'-P energy: -42.094 bonds (distance) P-C4' energy: -35.984 flat angles C4'-P-C4' energy: -46.395 flat angles P-C4'-P energy: -38.081 tors. eta vs tors. theta energy: -61.412 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: 3, replica: 8 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -622.372032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.372032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.372032 (E_RNA) where: Base-Base interactions energy: -400.042 where: short stacking energy: -215.992 Base-Backbone interact. energy: -0.156 local terms energy: -222.173752 where: bonds (distance) C4'-P energy: -37.689 bonds (distance) P-C4' energy: -47.654 flat angles C4'-P-C4' energy: -46.569 flat angles P-C4'-P energy: -28.821 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: 4, replica: 2 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -582.523192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.523192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.523192 (E_RNA) where: Base-Base interactions energy: -381.388 where: short stacking energy: -187.915 Base-Backbone interact. energy: 5.444 local terms energy: -206.579819 where: bonds (distance) C4'-P energy: -36.965 bonds (distance) P-C4' energy: -46.236 flat angles C4'-P-C4' energy: -45.179 flat angles P-C4'-P energy: -28.785 tors. eta vs tors. theta energy: -49.415 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: 5 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -559.977331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.977331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.977331 (E_RNA) where: Base-Base interactions energy: -351.417 where: short stacking energy: -169.192 Base-Backbone interact. energy: -1.213 local terms energy: -207.347334 where: bonds (distance) C4'-P energy: -37.900 bonds (distance) P-C4' energy: -45.543 flat angles C4'-P-C4' energy: -42.959 flat angles P-C4'-P energy: -29.556 tors. eta vs tors. theta energy: -51.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -440.546379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.546379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.546379 (E_RNA) where: Base-Base interactions energy: -255.958 where: short stacking energy: -144.263 Base-Backbone interact. energy: -2.447 local terms energy: -182.141551 where: bonds (distance) C4'-P energy: -32.316 bonds (distance) P-C4' energy: -40.401 flat angles C4'-P-C4' energy: -51.120 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -39.846 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: 7, replica: 6 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -301.177838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.177838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.177838 (E_RNA) where: Base-Base interactions energy: -164.568 where: short stacking energy: -107.230 Base-Backbone interact. energy: -0.845 local terms energy: -135.764963 where: bonds (distance) C4'-P energy: -40.555 bonds (distance) P-C4' energy: -36.843 flat angles C4'-P-C4' energy: -35.681 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -9.197 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: 9 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -291.929581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.929581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.929581 (E_RNA) where: Base-Base interactions energy: -143.049 where: short stacking energy: -92.088 Base-Backbone interact. energy: -1.721 local terms energy: -147.159836 where: bonds (distance) C4'-P energy: -35.227 bonds (distance) P-C4' energy: -45.779 flat angles C4'-P-C4' energy: -38.237 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: -12.794 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: 9, replica: 3 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -214.750795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.750795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.750795 (E_RNA) where: Base-Base interactions energy: -82.991 where: short stacking energy: -77.232 Base-Backbone interact. energy: -0.765 local terms energy: -130.995600 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -35.995 flat angles C4'-P-C4' energy: -39.383 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -8.895 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: 10, replica: 1 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -221.170781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.170781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.170781 (E_RNA) where: Base-Base interactions energy: -76.351 where: short stacking energy: -72.285 Base-Backbone interact. energy: -0.586 local terms energy: -144.233750 where: bonds (distance) C4'-P energy: -31.830 bonds (distance) P-C4' energy: -45.337 flat angles C4'-P-C4' energy: -39.945 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: 0.653 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: 4 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -751.813851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.813851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.813851 (E_RNA) where: Base-Base interactions energy: -512.444 where: short stacking energy: -225.254 Base-Backbone interact. energy: -1.410 local terms energy: -237.959797 where: bonds (distance) C4'-P energy: -46.633 bonds (distance) P-C4' energy: -40.831 flat angles C4'-P-C4' energy: -52.646 flat angles P-C4'-P energy: -33.434 tors. eta vs tors. theta energy: -64.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -697.921528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.921528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.921528 (E_RNA) where: Base-Base interactions energy: -463.394 where: short stacking energy: -211.063 Base-Backbone interact. energy: -0.740 local terms energy: -233.787189 where: bonds (distance) C4'-P energy: -42.715 bonds (distance) P-C4' energy: -51.373 flat angles C4'-P-C4' energy: -48.653 flat angles P-C4'-P energy: -31.598 tors. eta vs tors. theta energy: -59.447 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: 3, replica: 8 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -632.613108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.613108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.613108 (E_RNA) where: Base-Base interactions energy: -412.150 where: short stacking energy: -219.959 Base-Backbone interact. energy: -1.220 local terms energy: -219.242625 where: bonds (distance) C4'-P energy: -37.502 bonds (distance) P-C4' energy: -42.596 flat angles C4'-P-C4' energy: -40.140 flat angles P-C4'-P energy: -36.846 tors. eta vs tors. theta energy: -62.158 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: 4, replica: 2 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -582.958861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.958861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.958861 (E_RNA) where: Base-Base interactions energy: -364.736 where: short stacking energy: -183.764 Base-Backbone interact. energy: -1.918 local terms energy: -216.304904 where: bonds (distance) C4'-P energy: -42.017 bonds (distance) P-C4' energy: -45.129 flat angles C4'-P-C4' energy: -43.148 flat angles P-C4'-P energy: -31.465 tors. eta vs tors. theta energy: -54.546 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: 5, replica: 5 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -547.834729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.834729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.834729 (E_RNA) where: Base-Base interactions energy: -377.565 where: short stacking energy: -156.732 Base-Backbone interact. energy: -0.493 local terms energy: -169.775772 where: bonds (distance) C4'-P energy: -33.760 bonds (distance) P-C4' energy: -35.521 flat angles C4'-P-C4' energy: -43.238 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -37.123 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: 10 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -459.128762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.128762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.128762 (E_RNA) where: Base-Base interactions energy: -274.684 where: short stacking energy: -131.527 Base-Backbone interact. energy: 0.037 local terms energy: -184.481008 where: bonds (distance) C4'-P energy: -45.012 bonds (distance) P-C4' energy: -47.286 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -30.815 tors. eta vs tors. theta energy: -27.060 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: 9 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -361.018596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.018596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.018596 (E_RNA) where: Base-Base interactions energy: -199.659 where: short stacking energy: -127.573 Base-Backbone interact. energy: -0.837 local terms energy: -160.522425 where: bonds (distance) C4'-P energy: -36.101 bonds (distance) P-C4' energy: -44.052 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -29.631 tors. eta vs tors. theta energy: -16.693 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: 6 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -303.067784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.067784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.067784 (E_RNA) where: Base-Base interactions energy: -157.660 where: short stacking energy: -111.045 Base-Backbone interact. energy: -1.453 local terms energy: -143.954487 where: bonds (distance) C4'-P energy: -38.375 bonds (distance) P-C4' energy: -36.344 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -20.407 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: 1 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -238.122498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.122498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.122498 (E_RNA) where: Base-Base interactions energy: -89.822 where: short stacking energy: -66.653 Base-Backbone interact. energy: -0.348 local terms energy: -147.952456 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -44.254 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -30.671 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: 10, replica: 3 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -200.945532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.945532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.945532 (E_RNA) where: Base-Base interactions energy: -73.048 where: short stacking energy: -68.891 Base-Backbone interact. energy: 0.974 local terms energy: -128.872016 where: bonds (distance) C4'-P energy: -38.109 bonds (distance) P-C4' energy: -33.593 flat angles C4'-P-C4' energy: -25.043 flat angles P-C4'-P energy: -29.096 tors. eta vs tors. theta energy: -3.031 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: 1, replica: 4 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -758.116372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.116372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.116372 (E_RNA) where: Base-Base interactions energy: -510.550 where: short stacking energy: -241.149 Base-Backbone interact. energy: 0.275 local terms energy: -247.841030 where: bonds (distance) C4'-P energy: -39.720 bonds (distance) P-C4' energy: -44.561 flat angles C4'-P-C4' energy: -53.976 flat angles P-C4'-P energy: -41.173 tors. eta vs tors. theta energy: -68.411 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: 2, replica: 7 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -705.671737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.671737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.671737 (E_RNA) where: Base-Base interactions energy: -477.920 where: short stacking energy: -218.383 Base-Backbone interact. energy: -1.298 local terms energy: -226.453814 where: bonds (distance) C4'-P energy: -33.464 bonds (distance) P-C4' energy: -50.132 flat angles C4'-P-C4' energy: -54.011 flat angles P-C4'-P energy: -32.099 tors. eta vs tors. theta energy: -56.748 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: 8 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -618.253196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.253196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.253196 (E_RNA) where: Base-Base interactions energy: -389.687 where: short stacking energy: -218.109 Base-Backbone interact. energy: -0.149 local terms energy: -228.417447 where: bonds (distance) C4'-P energy: -40.640 bonds (distance) P-C4' energy: -42.424 flat angles C4'-P-C4' energy: -49.329 flat angles P-C4'-P energy: -33.723 tors. eta vs tors. theta energy: -62.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -608.709502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.709502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.709502 (E_RNA) where: Base-Base interactions energy: -396.940 where: short stacking energy: -201.664 Base-Backbone interact. energy: -1.163 local terms energy: -210.606703 where: bonds (distance) C4'-P energy: -38.567 bonds (distance) P-C4' energy: -45.072 flat angles C4'-P-C4' energy: -49.283 flat angles P-C4'-P energy: -30.451 tors. eta vs tors. theta energy: -47.233 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: 5 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -529.634257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.634257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.634257 (E_RNA) where: Base-Base interactions energy: -343.744 where: short stacking energy: -182.550 Base-Backbone interact. energy: 0.390 local terms energy: -186.280082 where: bonds (distance) C4'-P energy: -41.083 bonds (distance) P-C4' energy: -40.754 flat angles C4'-P-C4' energy: -40.701 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -40.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -428.945096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.945096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.945096 (E_RNA) where: Base-Base interactions energy: -251.210 where: short stacking energy: -143.314 Base-Backbone interact. energy: -1.288 local terms energy: -176.447398 where: bonds (distance) C4'-P energy: -34.967 bonds (distance) P-C4' energy: -38.726 flat angles C4'-P-C4' energy: -42.223 flat angles P-C4'-P energy: -25.756 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: 7, replica: 9 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -351.287399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.287399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.287399 (E_RNA) where: Base-Base interactions energy: -178.488 where: short stacking energy: -115.276 Base-Backbone interact. energy: -2.021 local terms energy: -170.777982 where: bonds (distance) C4'-P energy: -39.897 bonds (distance) P-C4' energy: -38.503 flat angles C4'-P-C4' energy: -34.978 flat angles P-C4'-P energy: -30.167 tors. eta vs tors. theta energy: -27.233 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: 1 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -235.978884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.978884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.978884 (E_RNA) where: Base-Base interactions energy: -108.686 where: short stacking energy: -92.632 Base-Backbone interact. energy: 0.975 local terms energy: -128.267671 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -34.621 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -28.109 tors. eta vs tors. theta energy: -3.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -274.206338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.206338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.206338 (E_RNA) where: Base-Base interactions energy: -125.707 where: short stacking energy: -78.303 Base-Backbone interact. energy: -0.962 local terms energy: -147.537546 where: bonds (distance) C4'-P energy: -40.003 bonds (distance) P-C4' energy: -39.172 flat angles C4'-P-C4' energy: -40.336 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -5.361 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: 10, replica: 3 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -226.060186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.060186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.060186 (E_RNA) where: Base-Base interactions energy: -98.190 where: short stacking energy: -62.228 Base-Backbone interact. energy: -0.637 local terms energy: -127.233628 where: bonds (distance) C4'-P energy: -32.426 bonds (distance) P-C4' energy: -42.735 flat angles C4'-P-C4' energy: -39.935 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: 6.235 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: 4 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -766.070117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.070117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.070117 (E_RNA) where: Base-Base interactions energy: -521.481 where: short stacking energy: -239.554 Base-Backbone interact. energy: -0.485 local terms energy: -244.104135 where: bonds (distance) C4'-P energy: -43.600 bonds (distance) P-C4' energy: -49.388 flat angles C4'-P-C4' energy: -45.005 flat angles P-C4'-P energy: -36.516 tors. eta vs tors. theta energy: -69.595 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: 2, replica: 7 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -688.741760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.741760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.741760 (E_RNA) where: Base-Base interactions energy: -455.203 where: short stacking energy: -209.719 Base-Backbone interact. energy: -1.404 local terms energy: -232.135333 where: bonds (distance) C4'-P energy: -44.093 bonds (distance) P-C4' energy: -46.147 flat angles C4'-P-C4' energy: -46.814 flat angles P-C4'-P energy: -36.393 tors. eta vs tors. theta energy: -58.688 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: 2 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -638.450959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.450959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.450959 (E_RNA) where: Base-Base interactions energy: -404.732 where: short stacking energy: -210.546 Base-Backbone interact. energy: -1.794 local terms energy: -231.925545 where: bonds (distance) C4'-P energy: -44.874 bonds (distance) P-C4' energy: -50.387 flat angles C4'-P-C4' energy: -50.802 flat angles P-C4'-P energy: -30.574 tors. eta vs tors. theta energy: -55.289 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: 8 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -606.351889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.351889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.351889 (E_RNA) where: Base-Base interactions energy: -398.532 where: short stacking energy: -195.268 Base-Backbone interact. energy: -1.320 local terms energy: -206.499832 where: bonds (distance) C4'-P energy: -43.488 bonds (distance) P-C4' energy: -37.174 flat angles C4'-P-C4' energy: -47.086 flat angles P-C4'-P energy: -29.652 tors. eta vs tors. theta energy: -49.100 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: 10 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -468.612984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.612984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.612984 (E_RNA) where: Base-Base interactions energy: -299.726 where: short stacking energy: -140.137 Base-Backbone interact. energy: -1.295 local terms energy: -167.592195 where: bonds (distance) C4'-P energy: -30.421 bonds (distance) P-C4' energy: -42.898 flat angles C4'-P-C4' energy: -39.785 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -27.504 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: 5 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -501.677459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.677459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.677459 (E_RNA) where: Base-Base interactions energy: -321.061 where: short stacking energy: -151.587 Base-Backbone interact. energy: 0.248 local terms energy: -180.863848 where: bonds (distance) C4'-P energy: -38.331 bonds (distance) P-C4' energy: -49.126 flat angles C4'-P-C4' energy: -44.435 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -30.717 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: 9 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -332.296540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.296540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.296540 (E_RNA) where: Base-Base interactions energy: -201.242 where: short stacking energy: -121.839 Base-Backbone interact. energy: -0.753 local terms energy: -130.301760 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -37.558 flat angles C4'-P-C4' energy: -38.602 flat angles P-C4'-P energy: -11.180 tors. eta vs tors. theta energy: -16.046 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: 8, replica: 1 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -249.296475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.296475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.296475 (E_RNA) where: Base-Base interactions energy: -123.690 where: short stacking energy: -88.802 Base-Backbone interact. energy: -1.084 local terms energy: -124.523016 where: bonds (distance) C4'-P energy: -30.104 bonds (distance) P-C4' energy: -40.057 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -0.333 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: 3 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -243.656093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.656093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.656093 (E_RNA) where: Base-Base interactions energy: -101.015 where: short stacking energy: -81.446 Base-Backbone interact. energy: -0.198 local terms energy: -142.443311 where: bonds (distance) C4'-P energy: -38.292 bonds (distance) P-C4' energy: -45.708 flat angles C4'-P-C4' energy: -35.208 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -3.661 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: 10, replica: 6 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -254.967978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.967978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.967978 (E_RNA) where: Base-Base interactions energy: -119.256 where: short stacking energy: -74.880 Base-Backbone interact. energy: 0.042 local terms energy: -135.753669 where: bonds (distance) C4'-P energy: -48.997 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -36.144 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: 0.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -758.429251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.429251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.429251 (E_RNA) where: Base-Base interactions energy: -510.599 where: short stacking energy: -238.957 Base-Backbone interact. energy: -1.653 local terms energy: -246.177216 where: bonds (distance) C4'-P energy: -38.576 bonds (distance) P-C4' energy: -45.209 flat angles C4'-P-C4' energy: -51.998 flat angles P-C4'-P energy: -38.193 tors. eta vs tors. theta energy: -72.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -684.017708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.017708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.017708 (E_RNA) where: Base-Base interactions energy: -463.654 where: short stacking energy: -225.722 Base-Backbone interact. energy: -0.800 local terms energy: -219.563110 where: bonds (distance) C4'-P energy: -35.325 bonds (distance) P-C4' energy: -35.997 flat angles C4'-P-C4' energy: -52.939 flat angles P-C4'-P energy: -38.441 tors. eta vs tors. theta energy: -56.861 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: 3, replica: 2 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -617.928007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.928007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.928007 (E_RNA) where: Base-Base interactions energy: -396.382 where: short stacking energy: -191.633 Base-Backbone interact. energy: 2.665 local terms energy: -224.211307 where: bonds (distance) C4'-P energy: -41.826 bonds (distance) P-C4' energy: -43.656 flat angles C4'-P-C4' energy: -48.480 flat angles P-C4'-P energy: -35.210 tors. eta vs tors. theta energy: -55.040 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: 8 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -584.413598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.413598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.413598 (E_RNA) where: Base-Base interactions energy: -379.378 where: short stacking energy: -195.969 Base-Backbone interact. energy: -2.606 local terms energy: -202.429266 where: bonds (distance) C4'-P energy: -38.825 bonds (distance) P-C4' energy: -43.333 flat angles C4'-P-C4' energy: -35.813 flat angles P-C4'-P energy: -35.327 tors. eta vs tors. theta energy: -49.133 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: 10 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -528.173855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.173855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.173855 (E_RNA) where: Base-Base interactions energy: -347.764 where: short stacking energy: -170.482 Base-Backbone interact. energy: -0.874 local terms energy: -179.535206 where: bonds (distance) C4'-P energy: -29.930 bonds (distance) P-C4' energy: -36.991 flat angles C4'-P-C4' energy: -45.439 flat angles P-C4'-P energy: -27.123 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: 6, replica: 5 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -474.470987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.470987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.470987 (E_RNA) where: Base-Base interactions energy: -307.330 where: short stacking energy: -148.870 Base-Backbone interact. energy: -0.910 local terms energy: -166.230783 where: bonds (distance) C4'-P energy: -37.699 bonds (distance) P-C4' energy: -40.338 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -35.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -322.458284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.458284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.458284 (E_RNA) where: Base-Base interactions energy: -184.397 where: short stacking energy: -115.663 Base-Backbone interact. energy: -1.277 local terms energy: -136.784652 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -38.548 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -17.875 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: 8, replica: 3 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -237.616229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.616229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.616229 (E_RNA) where: Base-Base interactions energy: -108.991 where: short stacking energy: -90.672 Base-Backbone interact. energy: -2.341 local terms energy: -126.283926 where: bonds (distance) C4'-P energy: -33.063 bonds (distance) P-C4' energy: -34.749 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -5.999 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: 9, replica: 1 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -217.201987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.201987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.201987 (E_RNA) where: Base-Base interactions energy: -84.323 where: short stacking energy: -52.601 Base-Backbone interact. energy: 1.941 local terms energy: -134.819655 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -46.986 flat angles C4'-P-C4' energy: -41.170 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: 7.253 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: 6 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -237.472577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.472577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.472577 (E_RNA) where: Base-Base interactions energy: -105.184 where: short stacking energy: -91.036 Base-Backbone interact. energy: 0.940 local terms energy: -133.227897 where: bonds (distance) C4'-P energy: -36.049 bonds (distance) P-C4' energy: -40.652 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -2.651 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: 1, replica: 4 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -762.263350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.263350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.263350 (E_RNA) where: Base-Base interactions energy: -512.875 where: short stacking energy: -246.347 Base-Backbone interact. energy: -0.704 local terms energy: -248.684465 where: bonds (distance) C4'-P energy: -47.031 bonds (distance) P-C4' energy: -40.574 flat angles C4'-P-C4' energy: -50.389 flat angles P-C4'-P energy: -35.554 tors. eta vs tors. theta energy: -75.136 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: 2, replica: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -704.029397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.029397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.029397 (E_RNA) where: Base-Base interactions energy: -466.648 where: short stacking energy: -221.009 Base-Backbone interact. energy: -1.134 local terms energy: -236.246785 where: bonds (distance) C4'-P energy: -50.881 bonds (distance) P-C4' energy: -45.102 flat angles C4'-P-C4' energy: -45.843 flat angles P-C4'-P energy: -33.521 tors. eta vs tors. theta energy: -60.899 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: 3, replica: 8 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -604.062022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.062022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.062022 (E_RNA) where: Base-Base interactions energy: -381.201 where: short stacking energy: -192.645 Base-Backbone interact. energy: -1.315 local terms energy: -221.546560 where: bonds (distance) C4'-P energy: -44.082 bonds (distance) P-C4' energy: -45.105 flat angles C4'-P-C4' energy: -49.926 flat angles P-C4'-P energy: -30.639 tors. eta vs tors. theta energy: -51.795 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: 4, replica: 2 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -597.614273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.614273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.614273 (E_RNA) where: Base-Base interactions energy: -382.521 where: short stacking energy: -199.065 Base-Backbone interact. energy: -1.661 local terms energy: -213.431623 where: bonds (distance) C4'-P energy: -41.351 bonds (distance) P-C4' energy: -43.268 flat angles C4'-P-C4' energy: -47.219 flat angles P-C4'-P energy: -30.453 tors. eta vs tors. theta energy: -51.141 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: 10 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -512.080674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.080674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.080674 (E_RNA) where: Base-Base interactions energy: -321.078 where: short stacking energy: -157.140 Base-Backbone interact. energy: -0.713 local terms energy: -190.289191 where: bonds (distance) C4'-P energy: -48.638 bonds (distance) P-C4' energy: -40.291 flat angles C4'-P-C4' energy: -39.808 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -36.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -507.016063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.016063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.016063 (E_RNA) where: Base-Base interactions energy: -316.717 where: short stacking energy: -155.218 Base-Backbone interact. energy: -0.368 local terms energy: -189.930955 where: bonds (distance) C4'-P energy: -44.052 bonds (distance) P-C4' energy: -42.246 flat angles C4'-P-C4' energy: -35.450 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -42.042 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: 7, replica: 9 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -344.613805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.613805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.613805 (E_RNA) where: Base-Base interactions energy: -174.339 where: short stacking energy: -98.436 Base-Backbone interact. energy: -1.377 local terms energy: -168.897661 where: bonds (distance) C4'-P energy: -42.480 bonds (distance) P-C4' energy: -41.349 flat angles C4'-P-C4' energy: -44.653 flat angles P-C4'-P energy: -29.037 tors. eta vs tors. theta energy: -11.379 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: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -251.144333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.144333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.144333 (E_RNA) where: Base-Base interactions energy: -122.225 where: short stacking energy: -75.320 Base-Backbone interact. energy: 0.369 local terms energy: -129.288151 where: bonds (distance) C4'-P energy: -36.227 bonds (distance) P-C4' energy: -36.247 flat angles C4'-P-C4' energy: -40.392 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: 2.501 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: 6 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -225.172370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.172370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.172370 (E_RNA) where: Base-Base interactions energy: -95.685 where: short stacking energy: -62.903 Base-Backbone interact. energy: 0.450 local terms energy: -129.937196 where: bonds (distance) C4'-P energy: -44.107 bonds (distance) P-C4' energy: -45.598 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: 5.185 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: 1 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -200.086733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.086733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.086733 (E_RNA) where: Base-Base interactions energy: -62.681 where: short stacking energy: -60.645 Base-Backbone interact. energy: -0.904 local terms energy: -136.502192 where: bonds (distance) C4'-P energy: -40.664 bonds (distance) P-C4' energy: -42.252 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: 0.501 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: 1, replica: 4 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -758.970284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.970284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.970284 (E_RNA) where: Base-Base interactions energy: -507.954 where: short stacking energy: -236.730 Base-Backbone interact. energy: -1.409 local terms energy: -249.607321 where: bonds (distance) C4'-P energy: -48.364 bonds (distance) P-C4' energy: -42.816 flat angles C4'-P-C4' energy: -50.164 flat angles P-C4'-P energy: -36.363 tors. eta vs tors. theta energy: -71.901 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: 7 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -669.316336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.316336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.316336 (E_RNA) where: Base-Base interactions energy: -433.152 where: short stacking energy: -213.674 Base-Backbone interact. energy: -2.140 local terms energy: -234.024629 where: bonds (distance) C4'-P energy: -42.353 bonds (distance) P-C4' energy: -48.669 flat angles C4'-P-C4' energy: -52.213 flat angles P-C4'-P energy: -30.203 tors. eta vs tors. theta energy: -60.586 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: 3, replica: 8 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -620.711478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.711478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.711478 (E_RNA) where: Base-Base interactions energy: -419.876 where: short stacking energy: -191.186 Base-Backbone interact. energy: -0.581 local terms energy: -200.255128 where: bonds (distance) C4'-P energy: -42.391 bonds (distance) P-C4' energy: -41.199 flat angles C4'-P-C4' energy: -43.746 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -46.482 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: 4, replica: 2 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -587.555479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.555479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.555479 (E_RNA) where: Base-Base interactions energy: -375.892 where: short stacking energy: -184.359 Base-Backbone interact. energy: -0.434 local terms energy: -211.229886 where: bonds (distance) C4'-P energy: -34.863 bonds (distance) P-C4' energy: -44.711 flat angles C4'-P-C4' energy: -46.001 flat angles P-C4'-P energy: -33.581 tors. eta vs tors. theta energy: -52.074 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: 85 Temperature: 1.100000 Total energy: -524.149589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.149589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.149589 (E_RNA) where: Base-Base interactions energy: -303.781 where: short stacking energy: -166.545 Base-Backbone interact. energy: -1.342 local terms energy: -219.026668 where: bonds (distance) C4'-P energy: -52.305 bonds (distance) P-C4' energy: -47.319 flat angles C4'-P-C4' energy: -45.560 flat angles P-C4'-P energy: -35.168 tors. eta vs tors. theta energy: -38.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -471.976708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.976708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.976708 (E_RNA) where: Base-Base interactions energy: -298.725 where: short stacking energy: -142.064 Base-Backbone interact. energy: -1.161 local terms energy: -172.090277 where: bonds (distance) C4'-P energy: -39.708 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -36.903 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -38.738 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: 7, replica: 9 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -346.499591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.499591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.499591 (E_RNA) where: Base-Base interactions energy: -170.739 where: short stacking energy: -116.958 Base-Backbone interact. energy: 1.035 local terms energy: -176.795554 where: bonds (distance) C4'-P energy: -41.181 bonds (distance) P-C4' energy: -38.997 flat angles C4'-P-C4' energy: -44.315 flat angles P-C4'-P energy: -28.888 tors. eta vs tors. theta energy: -23.414 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: 8, replica: 6 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -257.841038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.841038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.841038 (E_RNA) where: Base-Base interactions energy: -101.626 where: short stacking energy: -93.451 Base-Backbone interact. energy: -0.042 local terms energy: -156.173494 where: bonds (distance) C4'-P energy: -36.374 bonds (distance) P-C4' energy: -42.652 flat angles C4'-P-C4' energy: -40.278 flat angles P-C4'-P energy: -30.727 tors. eta vs tors. theta energy: -6.144 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: 9, replica: 3 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -209.063445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.063445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.063445 (E_RNA) where: Base-Base interactions energy: -84.288 where: short stacking energy: -80.753 Base-Backbone interact. energy: 5.651 local terms energy: -130.426031 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -47.630 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -32.076 tors. eta vs tors. theta energy: 5.324 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: 1 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -246.766539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.766539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.766539 (E_RNA) where: Base-Base interactions energy: -104.986 where: short stacking energy: -67.903 Base-Backbone interact. energy: -0.550 local terms energy: -141.231089 where: bonds (distance) C4'-P energy: -46.087 bonds (distance) P-C4' energy: -38.172 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -5.125 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: 1, replica: 4 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -775.285049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.285049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.285049 (E_RNA) where: Base-Base interactions energy: -532.976 where: short stacking energy: -248.618 Base-Backbone interact. energy: -0.674 local terms energy: -241.635378 where: bonds (distance) C4'-P energy: -39.005 bonds (distance) P-C4' energy: -47.233 flat angles C4'-P-C4' energy: -50.149 flat angles P-C4'-P energy: -38.414 tors. eta vs tors. theta energy: -66.835 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: 2, replica: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -682.919161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.919161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.919161 (E_RNA) where: Base-Base interactions energy: -454.952 where: short stacking energy: -214.469 Base-Backbone interact. energy: -0.261 local terms energy: -227.705928 where: bonds (distance) C4'-P energy: -43.518 bonds (distance) P-C4' energy: -49.383 flat angles C4'-P-C4' energy: -50.172 flat angles P-C4'-P energy: -28.613 tors. eta vs tors. theta energy: -56.021 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: 3, replica: 8 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -609.494187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.494187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.494187 (E_RNA) where: Base-Base interactions energy: -398.190 where: short stacking energy: -177.707 Base-Backbone interact. energy: -0.493 local terms energy: -210.810530 where: bonds (distance) C4'-P energy: -45.268 bonds (distance) P-C4' energy: -49.554 flat angles C4'-P-C4' energy: -39.725 flat angles P-C4'-P energy: -27.917 tors. eta vs tors. theta energy: -48.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -600.138167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.138167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.138167 (E_RNA) where: Base-Base interactions energy: -382.798 where: short stacking energy: -216.656 Base-Backbone interact. energy: -1.908 local terms energy: -215.431850 where: bonds (distance) C4'-P energy: -37.894 bonds (distance) P-C4' energy: -50.925 flat angles C4'-P-C4' energy: -38.209 flat angles P-C4'-P energy: -26.286 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: 10 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -515.857594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.857594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.857594 (E_RNA) where: Base-Base interactions energy: -311.474 where: short stacking energy: -164.257 Base-Backbone interact. energy: 0.735 local terms energy: -205.118469 where: bonds (distance) C4'-P energy: -37.061 bonds (distance) P-C4' energy: -47.088 flat angles C4'-P-C4' energy: -38.568 flat angles P-C4'-P energy: -38.791 tors. eta vs tors. theta energy: -43.610 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: 5 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -501.067613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.067613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.067613 (E_RNA) where: Base-Base interactions energy: -320.826 where: short stacking energy: -157.373 Base-Backbone interact. energy: -2.065 local terms energy: -178.177575 where: bonds (distance) C4'-P energy: -36.281 bonds (distance) P-C4' energy: -38.879 flat angles C4'-P-C4' energy: -43.489 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -36.188 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: 9 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -336.881708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.881708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.881708 (E_RNA) where: Base-Base interactions energy: -167.512 where: short stacking energy: -104.917 Base-Backbone interact. energy: -0.819 local terms energy: -168.551153 where: bonds (distance) C4'-P energy: -40.181 bonds (distance) P-C4' energy: -49.835 flat angles C4'-P-C4' energy: -36.788 flat angles P-C4'-P energy: -28.711 tors. eta vs tors. theta energy: -13.035 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: 6 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -253.129074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.129074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.129074 (E_RNA) where: Base-Base interactions energy: -104.284 where: short stacking energy: -85.655 Base-Backbone interact. energy: -1.727 local terms energy: -147.118854 where: bonds (distance) C4'-P energy: -44.564 bonds (distance) P-C4' energy: -47.698 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -5.255 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: 9, replica: 1 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -268.895448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.895448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.895448 (E_RNA) where: Base-Base interactions energy: -120.610 where: short stacking energy: -65.323 Base-Backbone interact. energy: -1.121 local terms energy: -147.164578 where: bonds (distance) C4'-P energy: -42.687 bonds (distance) P-C4' energy: -41.366 flat angles C4'-P-C4' energy: -36.905 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -5.332 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: 3 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -220.536478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.536478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.536478 (E_RNA) where: Base-Base interactions energy: -79.302 where: short stacking energy: -67.901 Base-Backbone interact. energy: -0.449 local terms energy: -140.785082 where: bonds (distance) C4'-P energy: -44.911 bonds (distance) P-C4' energy: -40.519 flat angles C4'-P-C4' energy: -34.981 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -6.193 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: 1, replica: 4 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -764.690115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.690115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.690115 (E_RNA) where: Base-Base interactions energy: -513.996 where: short stacking energy: -228.181 Base-Backbone interact. energy: -2.100 local terms energy: -248.594610 where: bonds (distance) C4'-P energy: -43.912 bonds (distance) P-C4' energy: -51.529 flat angles C4'-P-C4' energy: -45.384 flat angles P-C4'-P energy: -40.643 tors. eta vs tors. theta energy: -67.126 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: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -680.291881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.291881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.291881 (E_RNA) where: Base-Base interactions energy: -460.639 where: short stacking energy: -214.160 Base-Backbone interact. energy: -0.656 local terms energy: -218.997394 where: bonds (distance) C4'-P energy: -42.470 bonds (distance) P-C4' energy: -43.871 flat angles C4'-P-C4' energy: -43.707 flat angles P-C4'-P energy: -31.168 tors. eta vs tors. theta energy: -57.782 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: 8 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -598.620771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.620771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.620771 (E_RNA) where: Base-Base interactions energy: -399.455 where: short stacking energy: -186.913 Base-Backbone interact. energy: -1.383 local terms energy: -197.783171 where: bonds (distance) C4'-P energy: -40.358 bonds (distance) P-C4' energy: -43.109 flat angles C4'-P-C4' energy: -48.174 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: -38.257 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: 4, replica: 2 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -573.139087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.139087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.139087 (E_RNA) where: Base-Base interactions energy: -368.670 where: short stacking energy: -211.493 Base-Backbone interact. energy: -1.041 local terms energy: -203.428258 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -42.881 flat angles C4'-P-C4' energy: -44.686 flat angles P-C4'-P energy: -32.301 tors. eta vs tors. theta energy: -53.852 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: 10 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -522.614816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.614816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.614816 (E_RNA) where: Base-Base interactions energy: -334.087 where: short stacking energy: -185.118 Base-Backbone interact. energy: -2.368 local terms energy: -186.160359 where: bonds (distance) C4'-P energy: -32.822 bonds (distance) P-C4' energy: -40.163 flat angles C4'-P-C4' energy: -43.635 flat angles P-C4'-P energy: -28.829 tors. eta vs tors. theta energy: -40.711 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: 87 Temperature: 1.150000 Total energy: -458.043766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.043766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.043766 (E_RNA) where: Base-Base interactions energy: -289.315 where: short stacking energy: -129.272 Base-Backbone interact. energy: -0.614 local terms energy: -168.114254 where: bonds (distance) C4'-P energy: -37.745 bonds (distance) P-C4' energy: -38.100 flat angles C4'-P-C4' energy: -39.700 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -30.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -374.582907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.582907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.582907 (E_RNA) where: Base-Base interactions energy: -194.355 where: short stacking energy: -119.776 Base-Backbone interact. energy: -1.686 local terms energy: -178.541345 where: bonds (distance) C4'-P energy: -45.803 bonds (distance) P-C4' energy: -48.124 flat angles C4'-P-C4' energy: -37.660 flat angles P-C4'-P energy: -28.712 tors. eta vs tors. theta energy: -18.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -315.040093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.040093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.040093 (E_RNA) where: Base-Base interactions energy: -178.017 where: short stacking energy: -91.173 Base-Backbone interact. energy: -0.854 local terms energy: -136.169220 where: bonds (distance) C4'-P energy: -41.890 bonds (distance) P-C4' energy: -43.347 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -4.990 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: 1 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -225.853058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.853058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.853058 (E_RNA) where: Base-Base interactions energy: -90.905 where: short stacking energy: -66.573 Base-Backbone interact. energy: 1.091 local terms energy: -136.038681 where: bonds (distance) C4'-P energy: -35.939 bonds (distance) P-C4' energy: -47.191 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: 0.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -206.902756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.902756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.902756 (E_RNA) where: Base-Base interactions energy: -68.920 where: short stacking energy: -68.920 Base-Backbone interact. energy: -0.611 local terms energy: -137.372487 where: bonds (distance) C4'-P energy: -35.800 bonds (distance) P-C4' energy: -43.864 flat angles C4'-P-C4' energy: -44.568 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: 1.934 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: 4 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -751.599090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.599090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.599090 (E_RNA) where: Base-Base interactions energy: -502.396 where: short stacking energy: -233.517 Base-Backbone interact. energy: 0.082 local terms energy: -249.285056 where: bonds (distance) C4'-P energy: -39.167 bonds (distance) P-C4' energy: -51.438 flat angles C4'-P-C4' energy: -49.111 flat angles P-C4'-P energy: -38.977 tors. eta vs tors. theta energy: -70.592 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: 2, replica: 7 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -689.291531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.291531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.291531 (E_RNA) where: Base-Base interactions energy: -445.349 where: short stacking energy: -219.315 Base-Backbone interact. energy: -3.655 local terms energy: -240.287955 where: bonds (distance) C4'-P energy: -47.272 bonds (distance) P-C4' energy: -45.802 flat angles C4'-P-C4' energy: -50.008 flat angles P-C4'-P energy: -31.917 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: 3, replica: 8 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -607.751895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.751895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.751895 (E_RNA) where: Base-Base interactions energy: -383.993 where: short stacking energy: -194.547 Base-Backbone interact. energy: -0.394 local terms energy: -223.364466 where: bonds (distance) C4'-P energy: -33.974 bonds (distance) P-C4' energy: -52.239 flat angles C4'-P-C4' energy: -48.529 flat angles P-C4'-P energy: -30.333 tors. eta vs tors. theta energy: -58.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -605.091971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.091971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.091971 (E_RNA) where: Base-Base interactions energy: -385.998 where: short stacking energy: -196.499 Base-Backbone interact. energy: -1.543 local terms energy: -217.551361 where: bonds (distance) C4'-P energy: -45.604 bonds (distance) P-C4' energy: -42.122 flat angles C4'-P-C4' energy: -44.409 flat angles P-C4'-P energy: -34.801 tors. eta vs tors. theta energy: -50.616 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: 5, replica: 10 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -517.282425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.282425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.282425 (E_RNA) where: Base-Base interactions energy: -328.733 where: short stacking energy: -170.663 Base-Backbone interact. energy: 0.428 local terms energy: -188.977753 where: bonds (distance) C4'-P energy: -33.937 bonds (distance) P-C4' energy: -36.543 flat angles C4'-P-C4' energy: -47.206 flat angles P-C4'-P energy: -28.648 tors. eta vs tors. theta energy: -42.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -433.045678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.045678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.045678 (E_RNA) where: Base-Base interactions energy: -251.156 where: short stacking energy: -128.486 Base-Backbone interact. energy: -2.138 local terms energy: -179.751918 where: bonds (distance) C4'-P energy: -39.476 bonds (distance) P-C4' energy: -38.114 flat angles C4'-P-C4' energy: -44.783 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -32.023 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: 7, replica: 6 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -357.981415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.981415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.981415 (E_RNA) where: Base-Base interactions energy: -208.022 where: short stacking energy: -106.779 Base-Backbone interact. energy: -0.600 local terms energy: -149.359442 where: bonds (distance) C4'-P energy: -34.279 bonds (distance) P-C4' energy: -42.799 flat angles C4'-P-C4' energy: -38.397 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -7.924 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: 8, replica: 9 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -365.692615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.692615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.692615 (E_RNA) where: Base-Base interactions energy: -183.091 where: short stacking energy: -109.830 Base-Backbone interact. energy: -1.218 local terms energy: -181.382981 where: bonds (distance) C4'-P energy: -32.988 bonds (distance) P-C4' energy: -51.363 flat angles C4'-P-C4' energy: -39.472 flat angles P-C4'-P energy: -34.217 tors. eta vs tors. theta energy: -23.344 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: 1 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -229.069302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.069302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.069302 (E_RNA) where: Base-Base interactions energy: -90.984 where: short stacking energy: -76.649 Base-Backbone interact. energy: 1.341 local terms energy: -139.426869 where: bonds (distance) C4'-P energy: -35.746 bonds (distance) P-C4' energy: -43.414 flat angles C4'-P-C4' energy: -40.519 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: 0.370 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: 10, replica: 3 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -203.385379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.385379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.385379 (E_RNA) where: Base-Base interactions energy: -72.454 where: short stacking energy: -66.721 Base-Backbone interact. energy: -0.645 local terms energy: -130.286163 where: bonds (distance) C4'-P energy: -34.437 bonds (distance) P-C4' energy: -34.252 flat angles C4'-P-C4' energy: -35.358 flat angles P-C4'-P energy: -20.118 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: 1, replica: 4 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -772.960200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.960200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.960200 (E_RNA) where: Base-Base interactions energy: -520.969 where: short stacking energy: -252.901 Base-Backbone interact. energy: -0.193 local terms energy: -251.797864 where: bonds (distance) C4'-P energy: -40.057 bonds (distance) P-C4' energy: -46.853 flat angles C4'-P-C4' energy: -56.130 flat angles P-C4'-P energy: -33.911 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: 2, replica: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -683.763851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.763851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.763851 (E_RNA) where: Base-Base interactions energy: -445.883 where: short stacking energy: -218.265 Base-Backbone interact. energy: -2.492 local terms energy: -235.389126 where: bonds (distance) C4'-P energy: -39.486 bonds (distance) P-C4' energy: -46.277 flat angles C4'-P-C4' energy: -50.135 flat angles P-C4'-P energy: -34.658 tors. eta vs tors. theta energy: -64.834 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: 3, replica: 8 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -608.231829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.231829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.231829 (E_RNA) where: Base-Base interactions energy: -389.666 where: short stacking energy: -190.138 Base-Backbone interact. energy: -0.985 local terms energy: -217.581630 where: bonds (distance) C4'-P energy: -36.677 bonds (distance) P-C4' energy: -45.861 flat angles C4'-P-C4' energy: -50.676 flat angles P-C4'-P energy: -31.960 tors. eta vs tors. theta energy: -52.408 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: 4, replica: 2 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -578.512549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.512549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.512549 (E_RNA) where: Base-Base interactions energy: -374.534 where: short stacking energy: -194.275 Base-Backbone interact. energy: -1.704 local terms energy: -202.275330 where: bonds (distance) C4'-P energy: -35.711 bonds (distance) P-C4' energy: -43.791 flat angles C4'-P-C4' energy: -44.384 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -51.829 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: 10 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -517.912381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.912381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.912381 (E_RNA) where: Base-Base interactions energy: -313.823 where: short stacking energy: -149.670 Base-Backbone interact. energy: -1.254 local terms energy: -202.835042 where: bonds (distance) C4'-P energy: -38.058 bonds (distance) P-C4' energy: -52.825 flat angles C4'-P-C4' energy: -42.357 flat angles P-C4'-P energy: -30.926 tors. eta vs tors. theta energy: -38.669 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: 6, replica: 5 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -489.357507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.357507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.357507 (E_RNA) where: Base-Base interactions energy: -317.718 where: short stacking energy: -144.278 Base-Backbone interact. energy: -1.267 local terms energy: -170.372459 where: bonds (distance) C4'-P energy: -39.069 bonds (distance) P-C4' energy: -37.221 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -33.542 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: 6 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -339.358208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.358208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.358208 (E_RNA) where: Base-Base interactions energy: -174.854 where: short stacking energy: -114.042 Base-Backbone interact. energy: 0.336 local terms energy: -164.840344 where: bonds (distance) C4'-P energy: -36.320 bonds (distance) P-C4' energy: -40.668 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -32.247 tors. eta vs tors. theta energy: -23.465 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: 8, replica: 9 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -346.392089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.392089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.392089 (E_RNA) where: Base-Base interactions energy: -204.713 where: short stacking energy: -109.162 Base-Backbone interact. energy: 4.361 local terms energy: -146.040066 where: bonds (distance) C4'-P energy: -39.149 bonds (distance) P-C4' energy: -34.120 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -20.222 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: 9, replica: 1 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -232.576803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.576803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.576803 (E_RNA) where: Base-Base interactions energy: -113.284 where: short stacking energy: -89.173 Base-Backbone interact. energy: -0.922 local terms energy: -118.370946 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -46.839 flat angles C4'-P-C4' energy: -21.950 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: 1.177 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: 10, replica: 3 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -203.091026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.091026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.091026 (E_RNA) where: Base-Base interactions energy: -67.110 where: short stacking energy: -56.864 Base-Backbone interact. energy: -0.714 local terms energy: -135.267261 where: bonds (distance) C4'-P energy: -47.532 bonds (distance) P-C4' energy: -34.775 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -28.952 tors. eta vs tors. theta energy: 6.242 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: 4 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -775.659249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.659249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.659249 (E_RNA) where: Base-Base interactions energy: -518.612 where: short stacking energy: -243.807 Base-Backbone interact. energy: -0.076 local terms energy: -256.970727 where: bonds (distance) C4'-P energy: -47.043 bonds (distance) P-C4' energy: -46.426 flat angles C4'-P-C4' energy: -49.413 flat angles P-C4'-P energy: -41.031 tors. eta vs tors. theta energy: -73.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -676.474759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.474759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.474759 (E_RNA) where: Base-Base interactions energy: -450.583 where: short stacking energy: -232.851 Base-Backbone interact. energy: -0.390 local terms energy: -225.501897 where: bonds (distance) C4'-P energy: -33.844 bonds (distance) P-C4' energy: -47.845 flat angles C4'-P-C4' energy: -50.999 flat angles P-C4'-P energy: -31.646 tors. eta vs tors. theta energy: -61.167 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: 3, replica: 2 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -611.665712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.665712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.665712 (E_RNA) where: Base-Base interactions energy: -401.215 where: short stacking energy: -201.101 Base-Backbone interact. energy: -0.877 local terms energy: -209.573604 where: bonds (distance) C4'-P energy: -37.066 bonds (distance) P-C4' energy: -37.694 flat angles C4'-P-C4' energy: -48.901 flat angles P-C4'-P energy: -32.714 tors. eta vs tors. theta energy: -53.199 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: 4, replica: 8 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -584.668129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.668129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.668129 (E_RNA) where: Base-Base interactions energy: -374.715 where: short stacking energy: -192.294 Base-Backbone interact. energy: 2.138 local terms energy: -212.091639 where: bonds (distance) C4'-P energy: -45.701 bonds (distance) P-C4' energy: -39.367 flat angles C4'-P-C4' energy: -44.407 flat angles P-C4'-P energy: -35.082 tors. eta vs tors. theta energy: -47.534 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: 5, replica: 5 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -533.019711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.019711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.019711 (E_RNA) where: Base-Base interactions energy: -346.066 where: short stacking energy: -173.065 Base-Backbone interact. energy: -1.632 local terms energy: -185.321383 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -40.390 flat angles C4'-P-C4' energy: -40.142 flat angles P-C4'-P energy: -26.982 tors. eta vs tors. theta energy: -47.152 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: 6, replica: 10 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -494.219022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.219022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.219022 (E_RNA) where: Base-Base interactions energy: -301.519 where: short stacking energy: -158.074 Base-Backbone interact. energy: -1.831 local terms energy: -190.868679 where: bonds (distance) C4'-P energy: -36.886 bonds (distance) P-C4' energy: -44.225 flat angles C4'-P-C4' energy: -45.127 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -38.264 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: 7, replica: 6 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -332.543806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.543806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.543806 (E_RNA) where: Base-Base interactions energy: -182.299 where: short stacking energy: -111.561 Base-Backbone interact. energy: -0.712 local terms energy: -149.533100 where: bonds (distance) C4'-P energy: -36.343 bonds (distance) P-C4' energy: -40.304 flat angles C4'-P-C4' energy: -40.611 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -14.665 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: 8, replica: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -328.777666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.777666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.777666 (E_RNA) where: Base-Base interactions energy: -169.168 where: short stacking energy: -110.169 Base-Backbone interact. energy: -1.083 local terms energy: -158.526910 where: bonds (distance) C4'-P energy: -43.191 bonds (distance) P-C4' energy: -46.422 flat angles C4'-P-C4' energy: -36.364 flat angles P-C4'-P energy: -20.700 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: 9, replica: 3 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -224.393983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.393983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.393983 (E_RNA) where: Base-Base interactions energy: -99.579 where: short stacking energy: -88.280 Base-Backbone interact. energy: -2.371 local terms energy: -122.444290 where: bonds (distance) C4'-P energy: -36.209 bonds (distance) P-C4' energy: -37.162 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -0.344 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: 1 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -228.087993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.087993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.087993 (E_RNA) where: Base-Base interactions energy: -87.946 where: short stacking energy: -73.133 Base-Backbone interact. energy: -1.835 local terms energy: -138.306122 where: bonds (distance) C4'-P energy: -33.561 bonds (distance) P-C4' energy: -38.212 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -31.715 tors. eta vs tors. theta energy: -5.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -764.576069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.576069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.576069 (E_RNA) where: Base-Base interactions energy: -518.631 where: short stacking energy: -245.009 Base-Backbone interact. energy: -1.535 local terms energy: -244.409956 where: bonds (distance) C4'-P energy: -42.191 bonds (distance) P-C4' energy: -44.485 flat angles C4'-P-C4' energy: -48.833 flat angles P-C4'-P energy: -38.862 tors. eta vs tors. theta energy: -70.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -676.443094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.443094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.443094 (E_RNA) where: Base-Base interactions energy: -439.787 where: short stacking energy: -213.320 Base-Backbone interact. energy: 1.162 local terms energy: -237.818261 where: bonds (distance) C4'-P energy: -42.247 bonds (distance) P-C4' energy: -49.337 flat angles C4'-P-C4' energy: -48.880 flat angles P-C4'-P energy: -37.244 tors. eta vs tors. theta energy: -60.111 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: 3, replica: 2 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -616.876739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.876739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.876739 (E_RNA) where: Base-Base interactions energy: -401.065 where: short stacking energy: -202.144 Base-Backbone interact. energy: -0.962 local terms energy: -214.849155 where: bonds (distance) C4'-P energy: -32.547 bonds (distance) P-C4' energy: -40.066 flat angles C4'-P-C4' energy: -51.256 flat angles P-C4'-P energy: -35.387 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: 4, replica: 8 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -572.760586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.760586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.760586 (E_RNA) where: Base-Base interactions energy: -377.125 where: short stacking energy: -187.900 Base-Backbone interact. energy: -1.858 local terms energy: -193.777530 where: bonds (distance) C4'-P energy: -32.827 bonds (distance) P-C4' energy: -37.947 flat angles C4'-P-C4' energy: -46.900 flat angles P-C4'-P energy: -34.884 tors. eta vs tors. theta energy: -41.219 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: 5, replica: 5 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -535.977700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.977700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.977700 (E_RNA) where: Base-Base interactions energy: -345.689 where: short stacking energy: -166.669 Base-Backbone interact. energy: -1.806 local terms energy: -188.482111 where: bonds (distance) C4'-P energy: -45.009 bonds (distance) P-C4' energy: -39.100 flat angles C4'-P-C4' energy: -38.982 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -40.332 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: 6, replica: 10 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -470.756704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.756704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.756704 (E_RNA) where: Base-Base interactions energy: -280.659 where: short stacking energy: -147.809 Base-Backbone interact. energy: -1.954 local terms energy: -188.143925 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -49.568 flat angles C4'-P-C4' energy: -45.046 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -36.252 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: 7, replica: 6 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -306.956430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.956430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.956430 (E_RNA) where: Base-Base interactions energy: -143.892 where: short stacking energy: -99.282 Base-Backbone interact. energy: -1.394 local terms energy: -161.670029 where: bonds (distance) C4'-P energy: -33.760 bonds (distance) P-C4' energy: -42.769 flat angles C4'-P-C4' energy: -40.090 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -21.861 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: 9 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -348.850117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.850117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.850117 (E_RNA) where: Base-Base interactions energy: -186.085 where: short stacking energy: -115.752 Base-Backbone interact. energy: -0.716 local terms energy: -162.049613 where: bonds (distance) C4'-P energy: -45.541 bonds (distance) P-C4' energy: -32.922 flat angles C4'-P-C4' energy: -46.272 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -22.114 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: 3 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -235.996628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.996628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.996628 (E_RNA) where: Base-Base interactions energy: -99.939 where: short stacking energy: -78.329 Base-Backbone interact. energy: 0.933 local terms energy: -136.990615 where: bonds (distance) C4'-P energy: -47.138 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -1.216 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: 10, replica: 1 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -222.054419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.054419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.054419 (E_RNA) where: Base-Base interactions energy: -93.850 where: short stacking energy: -76.403 Base-Backbone interact. energy: 0.991 local terms energy: -129.196205 where: bonds (distance) C4'-P energy: -32.660 bonds (distance) P-C4' energy: -44.678 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: 3.817 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: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -770.502959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.502959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.502959 (E_RNA) where: Base-Base interactions energy: -514.183 where: short stacking energy: -239.458 Base-Backbone interact. energy: -3.406 local terms energy: -252.914242 where: bonds (distance) C4'-P energy: -48.365 bonds (distance) P-C4' energy: -40.841 flat angles C4'-P-C4' energy: -54.394 flat angles P-C4'-P energy: -40.002 tors. eta vs tors. theta energy: -69.313 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: 2, replica: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -667.116314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.116314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.116314 (E_RNA) where: Base-Base interactions energy: -424.160 where: short stacking energy: -209.241 Base-Backbone interact. energy: -1.650 local terms energy: -241.305791 where: bonds (distance) C4'-P energy: -45.459 bonds (distance) P-C4' energy: -43.202 flat angles C4'-P-C4' energy: -54.754 flat angles P-C4'-P energy: -38.568 tors. eta vs tors. theta energy: -59.322 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: 3, replica: 8 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -623.027470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.027470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.027470 (E_RNA) where: Base-Base interactions energy: -400.312 where: short stacking energy: -212.037 Base-Backbone interact. energy: -1.890 local terms energy: -220.826151 where: bonds (distance) C4'-P energy: -44.228 bonds (distance) P-C4' energy: -51.853 flat angles C4'-P-C4' energy: -47.393 flat angles P-C4'-P energy: -30.911 tors. eta vs tors. theta energy: -46.440 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: 4, replica: 2 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -602.065299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.065299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.065299 (E_RNA) where: Base-Base interactions energy: -381.425 where: short stacking energy: -204.113 Base-Backbone interact. energy: -0.015 local terms energy: -220.624850 where: bonds (distance) C4'-P energy: -45.913 bonds (distance) P-C4' energy: -37.685 flat angles C4'-P-C4' energy: -51.839 flat angles P-C4'-P energy: -27.982 tors. eta vs tors. theta energy: -57.206 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: 5, replica: 5 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -528.847913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.847913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.847913 (E_RNA) where: Base-Base interactions energy: -345.142 where: short stacking energy: -160.624 Base-Backbone interact. energy: -2.088 local terms energy: -181.617347 where: bonds (distance) C4'-P energy: -41.665 bonds (distance) P-C4' energy: -42.347 flat angles C4'-P-C4' energy: -38.071 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -38.518 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: 10 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -478.597473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.597473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.597473 (E_RNA) where: Base-Base interactions energy: -300.135 where: short stacking energy: -126.191 Base-Backbone interact. energy: -1.029 local terms energy: -177.433694 where: bonds (distance) C4'-P energy: -35.306 bonds (distance) P-C4' energy: -43.688 flat angles C4'-P-C4' energy: -50.458 flat angles P-C4'-P energy: -27.396 tors. eta vs tors. theta energy: -20.586 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: 7, replica: 9 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -355.059275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.059275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.059275 (E_RNA) where: Base-Base interactions energy: -196.563 where: short stacking energy: -112.741 Base-Backbone interact. energy: -0.808 local terms energy: -157.688521 where: bonds (distance) C4'-P energy: -30.695 bonds (distance) P-C4' energy: -47.285 flat angles C4'-P-C4' energy: -44.471 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -14.214 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: 8, replica: 6 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -316.414463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.414463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.414463 (E_RNA) where: Base-Base interactions energy: -150.467 where: short stacking energy: -107.412 Base-Backbone interact. energy: -0.881 local terms energy: -165.066496 where: bonds (distance) C4'-P energy: -34.692 bonds (distance) P-C4' energy: -43.635 flat angles C4'-P-C4' energy: -47.715 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -14.975 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: 1 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -225.683136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.683136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.683136 (E_RNA) where: Base-Base interactions energy: -79.427 where: short stacking energy: -63.888 Base-Backbone interact. energy: -0.107 local terms energy: -146.148986 where: bonds (distance) C4'-P energy: -35.040 bonds (distance) P-C4' energy: -48.612 flat angles C4'-P-C4' energy: -39.120 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: 1.475 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: 10, replica: 3 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -221.832886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.832886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.832886 (E_RNA) where: Base-Base interactions energy: -76.056 where: short stacking energy: -74.022 Base-Backbone interact. energy: -0.378 local terms energy: -145.398935 where: bonds (distance) C4'-P energy: -39.011 bonds (distance) P-C4' energy: -46.769 flat angles C4'-P-C4' energy: -37.147 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: 3.718 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: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -758.286435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.286435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.286435 (E_RNA) where: Base-Base interactions energy: -520.997 where: short stacking energy: -232.265 Base-Backbone interact. energy: -0.328 local terms energy: -236.961525 where: bonds (distance) C4'-P energy: -45.494 bonds (distance) P-C4' energy: -39.526 flat angles C4'-P-C4' energy: -47.727 flat angles P-C4'-P energy: -35.773 tors. eta vs tors. theta energy: -68.441 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: 8 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -634.695599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.695599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.695599 (E_RNA) where: Base-Base interactions energy: -407.560 where: short stacking energy: -197.462 Base-Backbone interact. energy: -0.449 local terms energy: -226.687077 where: bonds (distance) C4'-P energy: -48.982 bonds (distance) P-C4' energy: -42.298 flat angles C4'-P-C4' energy: -53.357 flat angles P-C4'-P energy: -33.901 tors. eta vs tors. theta energy: -48.149 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: 3, replica: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -641.713930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.713930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.713930 (E_RNA) where: Base-Base interactions energy: -423.958 where: short stacking energy: -214.428 Base-Backbone interact. energy: -0.798 local terms energy: -216.958492 where: bonds (distance) C4'-P energy: -36.633 bonds (distance) P-C4' energy: -46.107 flat angles C4'-P-C4' energy: -44.008 flat angles P-C4'-P energy: -36.081 tors. eta vs tors. theta energy: -54.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -600.807775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.807775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.807775 (E_RNA) where: Base-Base interactions energy: -385.010 where: short stacking energy: -201.575 Base-Backbone interact. energy: 1.697 local terms energy: -217.495068 where: bonds (distance) C4'-P energy: -44.970 bonds (distance) P-C4' energy: -38.020 flat angles C4'-P-C4' energy: -47.818 flat angles P-C4'-P energy: -31.127 tors. eta vs tors. theta energy: -55.559 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: 5, replica: 5 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -518.397394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.397394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.397394 (E_RNA) where: Base-Base interactions energy: -310.039 where: short stacking energy: -157.997 Base-Backbone interact. energy: -2.220 local terms energy: -206.138493 where: bonds (distance) C4'-P energy: -35.219 bonds (distance) P-C4' energy: -48.517 flat angles C4'-P-C4' energy: -45.741 flat angles P-C4'-P energy: -35.039 tors. eta vs tors. theta energy: -41.622 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: 10 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -516.394023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.394023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.394023 (E_RNA) where: Base-Base interactions energy: -323.572 where: short stacking energy: -157.291 Base-Backbone interact. energy: -0.674 local terms energy: -192.147823 where: bonds (distance) C4'-P energy: -41.890 bonds (distance) P-C4' energy: -40.255 flat angles C4'-P-C4' energy: -41.608 flat angles P-C4'-P energy: -30.742 tors. eta vs tors. theta energy: -37.653 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: 7, replica: 9 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -328.997317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.997317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.997317 (E_RNA) where: Base-Base interactions energy: -175.174 where: short stacking energy: -101.188 Base-Backbone interact. energy: 0.278 local terms energy: -154.101724 where: bonds (distance) C4'-P energy: -33.518 bonds (distance) P-C4' energy: -43.090 flat angles C4'-P-C4' energy: -43.221 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -18.151 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: 8, replica: 6 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -324.347427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.347427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.347427 (E_RNA) where: Base-Base interactions energy: -177.180 where: short stacking energy: -80.194 Base-Backbone interact. energy: -0.144 local terms energy: -147.024095 where: bonds (distance) C4'-P energy: -39.951 bonds (distance) P-C4' energy: -45.647 flat angles C4'-P-C4' energy: -38.296 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: 1.193 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: 9, replica: 1 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -274.681533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.681533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.681533 (E_RNA) where: Base-Base interactions energy: -140.370 where: short stacking energy: -81.018 Base-Backbone interact. energy: 1.547 local terms energy: -135.858402 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -46.761 flat angles C4'-P-C4' energy: -40.773 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -6.839 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: 3 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -236.878004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.878004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.878004 (E_RNA) where: Base-Base interactions energy: -112.719 where: short stacking energy: -68.622 Base-Backbone interact. energy: -1.144 local terms energy: -123.015057 where: bonds (distance) C4'-P energy: -39.071 bonds (distance) P-C4' energy: -34.400 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: 5.220 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: 4 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -765.398023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.398023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.398023 (E_RNA) where: Base-Base interactions energy: -514.401 where: short stacking energy: -242.716 Base-Backbone interact. energy: -0.686 local terms energy: -250.310187 where: bonds (distance) C4'-P energy: -48.981 bonds (distance) P-C4' energy: -41.314 flat angles C4'-P-C4' energy: -55.685 flat angles P-C4'-P energy: -32.038 tors. eta vs tors. theta energy: -72.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -652.770740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.770740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.770740 (E_RNA) where: Base-Base interactions energy: -420.070 where: short stacking energy: -218.451 Base-Backbone interact. energy: 0.452 local terms energy: -233.152023 where: bonds (distance) C4'-P energy: -35.890 bonds (distance) P-C4' energy: -43.460 flat angles C4'-P-C4' energy: -53.521 flat angles P-C4'-P energy: -41.717 tors. eta vs tors. theta energy: -58.564 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: 2 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -598.749865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.749865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.749865 (E_RNA) where: Base-Base interactions energy: -379.712 where: short stacking energy: -190.012 Base-Backbone interact. energy: 1.048 local terms energy: -220.085665 where: bonds (distance) C4'-P energy: -37.932 bonds (distance) P-C4' energy: -43.364 flat angles C4'-P-C4' energy: -42.825 flat angles P-C4'-P energy: -42.286 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: 4, replica: 7 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -626.103219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.103219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.103219 (E_RNA) where: Base-Base interactions energy: -407.030 where: short stacking energy: -194.043 Base-Backbone interact. energy: -1.385 local terms energy: -217.688481 where: bonds (distance) C4'-P energy: -40.360 bonds (distance) P-C4' energy: -42.857 flat angles C4'-P-C4' energy: -46.454 flat angles P-C4'-P energy: -32.916 tors. eta vs tors. theta energy: -55.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -496.521560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.521560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.521560 (E_RNA) where: Base-Base interactions energy: -292.604 where: short stacking energy: -143.713 Base-Backbone interact. energy: -1.930 local terms energy: -201.986822 where: bonds (distance) C4'-P energy: -46.365 bonds (distance) P-C4' energy: -39.438 flat angles C4'-P-C4' energy: -44.128 flat angles P-C4'-P energy: -34.565 tors. eta vs tors. theta energy: -37.490 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: 10 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -495.635562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.635562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.635562 (E_RNA) where: Base-Base interactions energy: -311.866 where: short stacking energy: -129.409 Base-Backbone interact. energy: -1.483 local terms energy: -182.286540 where: bonds (distance) C4'-P energy: -44.494 bonds (distance) P-C4' energy: -34.684 flat angles C4'-P-C4' energy: -44.361 flat angles P-C4'-P energy: -30.981 tors. eta vs tors. theta energy: -27.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -394.063910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.063910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.063910 (E_RNA) where: Base-Base interactions energy: -231.437 where: short stacking energy: -113.435 Base-Backbone interact. energy: -2.845 local terms energy: -159.781352 where: bonds (distance) C4'-P energy: -33.119 bonds (distance) P-C4' energy: -41.102 flat angles C4'-P-C4' energy: -44.978 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -17.861 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: 9 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -315.004415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.004415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.004415 (E_RNA) where: Base-Base interactions energy: -167.311 where: short stacking energy: -110.568 Base-Backbone interact. energy: -0.833 local terms energy: -146.859840 where: bonds (distance) C4'-P energy: -33.575 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -48.378 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -16.951 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: 9, replica: 3 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -265.744885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.744885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.744885 (E_RNA) where: Base-Base interactions energy: -132.992 where: short stacking energy: -88.562 Base-Backbone interact. energy: 0.129 local terms energy: -132.881895 where: bonds (distance) C4'-P energy: -32.709 bonds (distance) P-C4' energy: -42.125 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -6.719 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: 1 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -251.337415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.337415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.337415 (E_RNA) where: Base-Base interactions energy: -108.169 where: short stacking energy: -63.024 Base-Backbone interact. energy: -0.688 local terms energy: -142.480990 where: bonds (distance) C4'-P energy: -42.655 bonds (distance) P-C4' energy: -40.961 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -0.946 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: 1, replica: 4 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -772.917869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.917869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.917869 (E_RNA) where: Base-Base interactions energy: -529.639 where: short stacking energy: -243.199 Base-Backbone interact. energy: 0.178 local terms energy: -243.457005 where: bonds (distance) C4'-P energy: -43.896 bonds (distance) P-C4' energy: -46.999 flat angles C4'-P-C4' energy: -50.899 flat angles P-C4'-P energy: -32.767 tors. eta vs tors. theta energy: -68.897 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: 2, replica: 2 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -661.147617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.147617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.147617 (E_RNA) where: Base-Base interactions energy: -429.015 where: short stacking energy: -230.164 Base-Backbone interact. energy: -1.297 local terms energy: -230.835824 where: bonds (distance) C4'-P energy: -44.208 bonds (distance) P-C4' energy: -46.079 flat angles C4'-P-C4' energy: -43.102 flat angles P-C4'-P energy: -34.436 tors. eta vs tors. theta energy: -63.011 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: 8 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -629.083945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.083945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.083945 (E_RNA) where: Base-Base interactions energy: -401.870 where: short stacking energy: -218.410 Base-Backbone interact. energy: -1.924 local terms energy: -225.289232 where: bonds (distance) C4'-P energy: -47.243 bonds (distance) P-C4' energy: -39.570 flat angles C4'-P-C4' energy: -43.637 flat angles P-C4'-P energy: -32.977 tors. eta vs tors. theta energy: -61.861 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: 4, replica: 7 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -624.242049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.242049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.242049 (E_RNA) where: Base-Base interactions energy: -413.862 where: short stacking energy: -209.293 Base-Backbone interact. energy: -1.100 local terms energy: -209.280615 where: bonds (distance) C4'-P energy: -32.982 bonds (distance) P-C4' energy: -45.292 flat angles C4'-P-C4' energy: -40.459 flat angles P-C4'-P energy: -32.019 tors. eta vs tors. theta energy: -58.529 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: 5 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -528.095108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.095108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.095108 (E_RNA) where: Base-Base interactions energy: -346.441 where: short stacking energy: -166.478 Base-Backbone interact. energy: 0.648 local terms energy: -182.301909 where: bonds (distance) C4'-P energy: -38.508 bonds (distance) P-C4' energy: -39.950 flat angles C4'-P-C4' energy: -46.428 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -30.520 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: 95 Temperature: 1.150000 Total energy: -503.864065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.864065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.864065 (E_RNA) where: Base-Base interactions energy: -323.788 where: short stacking energy: -163.055 Base-Backbone interact. energy: -0.768 local terms energy: -179.308702 where: bonds (distance) C4'-P energy: -34.023 bonds (distance) P-C4' energy: -42.171 flat angles C4'-P-C4' energy: -39.457 flat angles P-C4'-P energy: -28.887 tors. eta vs tors. theta energy: -34.772 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: 7, replica: 6 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -381.356120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.356120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.356120 (E_RNA) where: Base-Base interactions energy: -227.588 where: short stacking energy: -121.159 Base-Backbone interact. energy: -2.100 local terms energy: -151.668075 where: bonds (distance) C4'-P energy: -36.723 bonds (distance) P-C4' energy: -34.993 flat angles C4'-P-C4' energy: -36.994 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -16.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -365.877660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.877660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.877660 (E_RNA) where: Base-Base interactions energy: -213.688 where: short stacking energy: -116.042 Base-Backbone interact. energy: -0.493 local terms energy: -151.697017 where: bonds (distance) C4'-P energy: -41.213 bonds (distance) P-C4' energy: -45.036 flat angles C4'-P-C4' energy: -36.890 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: -14.867 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: 3 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -267.830130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.830130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.830130 (E_RNA) where: Base-Base interactions energy: -112.534 where: short stacking energy: -77.395 Base-Backbone interact. energy: 0.400 local terms energy: -155.695611 where: bonds (distance) C4'-P energy: -39.948 bonds (distance) P-C4' energy: -42.490 flat angles C4'-P-C4' energy: -44.836 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -2.756 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: 10, replica: 1 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -270.939717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.939717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.939717 (E_RNA) where: Base-Base interactions energy: -122.555 where: short stacking energy: -80.628 Base-Backbone interact. energy: -0.250 local terms energy: -148.134339 where: bonds (distance) C4'-P energy: -33.894 bonds (distance) P-C4' energy: -36.066 flat angles C4'-P-C4' energy: -41.656 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -10.742 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: 1, replica: 4 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -774.124589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.124589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.124589 (E_RNA) where: Base-Base interactions energy: -529.714 where: short stacking energy: -243.268 Base-Backbone interact. energy: -0.715 local terms energy: -243.694977 where: bonds (distance) C4'-P energy: -42.207 bonds (distance) P-C4' energy: -45.097 flat angles C4'-P-C4' energy: -52.277 flat angles P-C4'-P energy: -35.235 tors. eta vs tors. theta energy: -68.878 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: 2, replica: 2 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -658.590010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.590010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.590010 (E_RNA) where: Base-Base interactions energy: -418.405 where: short stacking energy: -206.674 Base-Backbone interact. energy: -1.838 local terms energy: -238.347092 where: bonds (distance) C4'-P energy: -52.302 bonds (distance) P-C4' energy: -43.105 flat angles C4'-P-C4' energy: -48.085 flat angles P-C4'-P energy: -38.953 tors. eta vs tors. theta energy: -55.903 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: 8 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -598.346440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.346440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.346440 (E_RNA) where: Base-Base interactions energy: -381.998 where: short stacking energy: -195.926 Base-Backbone interact. energy: -1.141 local terms energy: -215.206672 where: bonds (distance) C4'-P energy: -45.459 bonds (distance) P-C4' energy: -47.457 flat angles C4'-P-C4' energy: -47.168 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -52.132 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: 4, replica: 7 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -605.657731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.657731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.657731 (E_RNA) where: Base-Base interactions energy: -405.418 where: short stacking energy: -182.327 Base-Backbone interact. energy: -0.556 local terms energy: -199.683696 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -43.321 flat angles C4'-P-C4' energy: -49.576 flat angles P-C4'-P energy: -30.042 tors. eta vs tors. theta energy: -46.675 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: 96 Temperature: 1.100000 Total energy: -522.189958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.189958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.189958 (E_RNA) where: Base-Base interactions energy: -332.135 where: short stacking energy: -166.508 Base-Backbone interact. energy: -0.605 local terms energy: -189.449684 where: bonds (distance) C4'-P energy: -38.523 bonds (distance) P-C4' energy: -44.860 flat angles C4'-P-C4' energy: -39.204 flat angles P-C4'-P energy: -31.202 tors. eta vs tors. theta energy: -35.661 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: 6, replica: 5 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -455.571291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.571291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.571291 (E_RNA) where: Base-Base interactions energy: -281.312 where: short stacking energy: -136.654 Base-Backbone interact. energy: -0.826 local terms energy: -173.433312 where: bonds (distance) C4'-P energy: -37.810 bonds (distance) P-C4' energy: -44.588 flat angles C4'-P-C4' energy: -41.270 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -30.943 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: 9 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -388.214452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.214452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.214452 (E_RNA) where: Base-Base interactions energy: -222.368 where: short stacking energy: -119.242 Base-Backbone interact. energy: -0.878 local terms energy: -164.968425 where: bonds (distance) C4'-P energy: -35.914 bonds (distance) P-C4' energy: -40.984 flat angles C4'-P-C4' energy: -39.529 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -28.068 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: 6 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -316.694690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.694690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.694690 (E_RNA) where: Base-Base interactions energy: -170.886 where: short stacking energy: -93.733 Base-Backbone interact. energy: 1.074 local terms energy: -146.882743 where: bonds (distance) C4'-P energy: -36.347 bonds (distance) P-C4' energy: -43.461 flat angles C4'-P-C4' energy: -37.924 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -5.893 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: 3 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -285.403779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.403779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.403779 (E_RNA) where: Base-Base interactions energy: -143.023 where: short stacking energy: -94.994 Base-Backbone interact. energy: -1.846 local terms energy: -140.534532 where: bonds (distance) C4'-P energy: -41.057 bonds (distance) P-C4' energy: -37.632 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -13.491 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: 10, replica: 1 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -252.487593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.487593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.487593 (E_RNA) where: Base-Base interactions energy: -133.802 where: short stacking energy: -93.362 Base-Backbone interact. energy: 3.447 local terms energy: -122.133488 where: bonds (distance) C4'-P energy: -30.212 bonds (distance) P-C4' energy: -40.481 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -8.260 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: 4 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -767.653819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.653819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.653819 (E_RNA) where: Base-Base interactions energy: -519.540 where: short stacking energy: -228.319 Base-Backbone interact. energy: -2.087 local terms energy: -246.026511 where: bonds (distance) C4'-P energy: -44.818 bonds (distance) P-C4' energy: -45.725 flat angles C4'-P-C4' energy: -51.154 flat angles P-C4'-P energy: -33.602 tors. eta vs tors. theta energy: -70.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -614.519630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.519630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.519630 (E_RNA) where: Base-Base interactions energy: -388.659 where: short stacking energy: -195.850 Base-Backbone interact. energy: -1.191 local terms energy: -224.669647 where: bonds (distance) C4'-P energy: -48.154 bonds (distance) P-C4' energy: -48.618 flat angles C4'-P-C4' energy: -45.934 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -55.078 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: 3, replica: 8 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -618.773022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.773022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.773022 (E_RNA) where: Base-Base interactions energy: -398.803 where: short stacking energy: -200.000 Base-Backbone interact. energy: -1.092 local terms energy: -218.878314 where: bonds (distance) C4'-P energy: -38.309 bonds (distance) P-C4' energy: -38.681 flat angles C4'-P-C4' energy: -52.711 flat angles P-C4'-P energy: -39.734 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -638.815159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.815159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.815159 (E_RNA) where: Base-Base interactions energy: -424.626 where: short stacking energy: -200.215 Base-Backbone interact. energy: -1.177 local terms energy: -213.012230 where: bonds (distance) C4'-P energy: -34.360 bonds (distance) P-C4' energy: -45.051 flat angles C4'-P-C4' energy: -52.820 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -54.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -492.752617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.752617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.752617 (E_RNA) where: Base-Base interactions energy: -304.600 where: short stacking energy: -153.069 Base-Backbone interact. energy: -0.613 local terms energy: -187.540595 where: bonds (distance) C4'-P energy: -34.782 bonds (distance) P-C4' energy: -49.137 flat angles C4'-P-C4' energy: -42.655 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -37.789 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: 6, replica: 5 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -446.836344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.836344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.836344 (E_RNA) where: Base-Base interactions energy: -259.659 where: short stacking energy: -131.788 Base-Backbone interact. energy: -0.425 local terms energy: -186.752275 where: bonds (distance) C4'-P energy: -38.484 bonds (distance) P-C4' energy: -46.267 flat angles C4'-P-C4' energy: -47.783 flat angles P-C4'-P energy: -31.323 tors. eta vs tors. theta energy: -22.895 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: 9 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -407.960455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.960455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.960455 (E_RNA) where: Base-Base interactions energy: -237.852 where: short stacking energy: -129.885 Base-Backbone interact. energy: -0.307 local terms energy: -169.801398 where: bonds (distance) C4'-P energy: -39.828 bonds (distance) P-C4' energy: -37.260 flat angles C4'-P-C4' energy: -37.684 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -28.962 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: 6 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -271.498414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.498414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.498414 (E_RNA) where: Base-Base interactions energy: -135.088 where: short stacking energy: -78.805 Base-Backbone interact. energy: 1.587 local terms energy: -137.997129 where: bonds (distance) C4'-P energy: -38.759 bonds (distance) P-C4' energy: -32.716 flat angles C4'-P-C4' energy: -34.777 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -6.075 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: 3 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -266.494869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.494869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.494869 (E_RNA) where: Base-Base interactions energy: -129.800 where: short stacking energy: -69.294 Base-Backbone interact. energy: -1.052 local terms energy: -135.642915 where: bonds (distance) C4'-P energy: -38.494 bonds (distance) P-C4' energy: -41.279 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -4.169 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: 10, replica: 1 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -242.126679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.126679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.126679 (E_RNA) where: Base-Base interactions energy: -121.791 where: short stacking energy: -82.772 Base-Backbone interact. energy: -1.328 local terms energy: -119.007675 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -44.415 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -3.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -767.462465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.462465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.462465 (E_RNA) where: Base-Base interactions energy: -513.810 where: short stacking energy: -248.264 Base-Backbone interact. energy: -0.879 local terms energy: -252.773221 where: bonds (distance) C4'-P energy: -45.984 bonds (distance) P-C4' energy: -42.749 flat angles C4'-P-C4' energy: -50.394 flat angles P-C4'-P energy: -42.497 tors. eta vs tors. theta energy: -71.149 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: 2, replica: 2 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -632.038244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.038244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.038244 (E_RNA) where: Base-Base interactions energy: -414.160 where: short stacking energy: -197.054 Base-Backbone interact. energy: -1.959 local terms energy: -215.919080 where: bonds (distance) C4'-P energy: -43.682 bonds (distance) P-C4' energy: -38.841 flat angles C4'-P-C4' energy: -38.289 flat angles P-C4'-P energy: -35.550 tors. eta vs tors. theta energy: -59.557 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: 8 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -631.389979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.389979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.389979 (E_RNA) where: Base-Base interactions energy: -413.041 where: short stacking energy: -210.385 Base-Backbone interact. energy: 0.529 local terms energy: -218.878380 where: bonds (distance) C4'-P energy: -39.859 bonds (distance) P-C4' energy: -45.787 flat angles C4'-P-C4' energy: -48.466 flat angles P-C4'-P energy: -32.444 tors. eta vs tors. theta energy: -52.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -625.214070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.214070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.214070 (E_RNA) where: Base-Base interactions energy: -409.133 where: short stacking energy: -197.782 Base-Backbone interact. energy: 0.023 local terms energy: -216.103876 where: bonds (distance) C4'-P energy: -36.099 bonds (distance) P-C4' energy: -46.982 flat angles C4'-P-C4' energy: -50.817 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -58.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -441.143746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.143746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.143746 (E_RNA) where: Base-Base interactions energy: -265.057 where: short stacking energy: -146.314 Base-Backbone interact. energy: 1.474 local terms energy: -177.561072 where: bonds (distance) C4'-P energy: -39.904 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -43.065 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -30.205 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: 6, replica: 10 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -459.951723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.951723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.951723 (E_RNA) where: Base-Base interactions energy: -283.301 where: short stacking energy: -138.900 Base-Backbone interact. energy: -1.678 local terms energy: -174.972505 where: bonds (distance) C4'-P energy: -38.642 bonds (distance) P-C4' energy: -37.158 flat angles C4'-P-C4' energy: -48.768 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -28.407 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: 7, replica: 9 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -436.954802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.954802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.954802 (E_RNA) where: Base-Base interactions energy: -256.449 where: short stacking energy: -149.932 Base-Backbone interact. energy: -0.391 local terms energy: -180.114749 where: bonds (distance) C4'-P energy: -39.605 bonds (distance) P-C4' energy: -37.945 flat angles C4'-P-C4' energy: -35.187 flat angles P-C4'-P energy: -31.938 tors. eta vs tors. theta energy: -35.439 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: 8, replica: 6 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -282.810396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.810396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.810396 (E_RNA) where: Base-Base interactions energy: -134.100 where: short stacking energy: -86.228 Base-Backbone interact. energy: -0.338 local terms energy: -148.372445 where: bonds (distance) C4'-P energy: -32.743 bonds (distance) P-C4' energy: -41.529 flat angles C4'-P-C4' energy: -41.388 flat angles P-C4'-P energy: -26.783 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: 9, replica: 3 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -269.030250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.030250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.030250 (E_RNA) where: Base-Base interactions energy: -124.155 where: short stacking energy: -76.258 Base-Backbone interact. energy: 2.529 local terms energy: -147.404859 where: bonds (distance) C4'-P energy: -42.231 bonds (distance) P-C4' energy: -41.922 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -5.869 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: 1 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -248.759633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.759633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.759633 (E_RNA) where: Base-Base interactions energy: -109.329 where: short stacking energy: -63.750 Base-Backbone interact. energy: -1.173 local terms energy: -138.258044 where: bonds (distance) C4'-P energy: -41.973 bonds (distance) P-C4' energy: -42.487 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -28.723 tors. eta vs tors. theta energy: 1.947 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: 4 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -765.523635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.523635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.523635 (E_RNA) where: Base-Base interactions energy: -522.628 where: short stacking energy: -233.867 Base-Backbone interact. energy: 0.443 local terms energy: -243.338524 where: bonds (distance) C4'-P energy: -46.075 bonds (distance) P-C4' energy: -47.113 flat angles C4'-P-C4' energy: -52.210 flat angles P-C4'-P energy: -38.571 tors. eta vs tors. theta energy: -59.369 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: 2, replica: 8 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -661.145305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.145305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.145305 (E_RNA) where: Base-Base interactions energy: -433.831 where: short stacking energy: -213.326 Base-Backbone interact. energy: -2.794 local terms energy: -224.519724 where: bonds (distance) C4'-P energy: -40.820 bonds (distance) P-C4' energy: -48.296 flat angles C4'-P-C4' energy: -44.213 flat angles P-C4'-P energy: -32.582 tors. eta vs tors. theta energy: -58.608 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: 3, replica: 2 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -611.142987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.142987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.142987 (E_RNA) where: Base-Base interactions energy: -389.664 where: short stacking energy: -187.233 Base-Backbone interact. energy: -1.504 local terms energy: -219.975022 where: bonds (distance) C4'-P energy: -49.506 bonds (distance) P-C4' energy: -41.943 flat angles C4'-P-C4' energy: -39.445 flat angles P-C4'-P energy: -36.727 tors. eta vs tors. theta energy: -52.353 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: 7 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -600.524816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.524816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.524816 (E_RNA) where: Base-Base interactions energy: -381.025 where: short stacking energy: -166.980 Base-Backbone interact. energy: -1.176 local terms energy: -218.323677 where: bonds (distance) C4'-P energy: -46.902 bonds (distance) P-C4' energy: -50.598 flat angles C4'-P-C4' energy: -39.229 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -54.911 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: 5, replica: 5 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -471.392474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.392474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.392474 (E_RNA) where: Base-Base interactions energy: -269.975 where: short stacking energy: -156.400 Base-Backbone interact. energy: 0.665 local terms energy: -202.082378 where: bonds (distance) C4'-P energy: -42.000 bonds (distance) P-C4' energy: -44.671 flat angles C4'-P-C4' energy: -46.815 flat angles P-C4'-P energy: -31.447 tors. eta vs tors. theta energy: -37.149 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: 6, replica: 10 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -415.762792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.762792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.762792 (E_RNA) where: Base-Base interactions energy: -240.547 where: short stacking energy: -117.279 Base-Backbone interact. energy: -0.286 local terms energy: -174.929696 where: bonds (distance) C4'-P energy: -40.384 bonds (distance) P-C4' energy: -41.536 flat angles C4'-P-C4' energy: -40.186 flat angles P-C4'-P energy: -27.826 tors. eta vs tors. theta energy: -24.998 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: 9 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -408.358934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.358934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.358934 (E_RNA) where: Base-Base interactions energy: -234.498 where: short stacking energy: -128.814 Base-Backbone interact. energy: -1.197 local terms energy: -172.663615 where: bonds (distance) C4'-P energy: -34.315 bonds (distance) P-C4' energy: -39.087 flat angles C4'-P-C4' energy: -41.332 flat angles P-C4'-P energy: -33.102 tors. eta vs tors. theta energy: -24.829 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: 8, replica: 3 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -272.629177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.629177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.629177 (E_RNA) where: Base-Base interactions energy: -138.092 where: short stacking energy: -79.754 Base-Backbone interact. energy: -0.069 local terms energy: -134.468813 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -39.349 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -11.122 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: 6 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -266.897704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.897704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.897704 (E_RNA) where: Base-Base interactions energy: -144.423 where: short stacking energy: -84.958 Base-Backbone interact. energy: -1.045 local terms energy: -121.430107 where: bonds (distance) C4'-P energy: -37.936 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -36.788 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -1.919 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: 1 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -258.049725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.049725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.049725 (E_RNA) where: Base-Base interactions energy: -146.182 where: short stacking energy: -62.306 Base-Backbone interact. energy: 4.442 local terms energy: -116.310451 where: bonds (distance) C4'-P energy: -30.820 bonds (distance) P-C4' energy: -34.188 flat angles C4'-P-C4' energy: -36.960 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: -1.128 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: 1, replica: 4 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -772.641746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.641746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.641746 (E_RNA) where: Base-Base interactions energy: -512.506 where: short stacking energy: -233.671 Base-Backbone interact. energy: -0.626 local terms energy: -259.509603 where: bonds (distance) C4'-P energy: -42.967 bonds (distance) P-C4' energy: -51.092 flat angles C4'-P-C4' energy: -59.721 flat angles P-C4'-P energy: -37.787 tors. eta vs tors. theta energy: -67.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -630.727775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.727775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.727775 (E_RNA) where: Base-Base interactions energy: -407.900 where: short stacking energy: -213.358 Base-Backbone interact. energy: -0.599 local terms energy: -222.228568 where: bonds (distance) C4'-P energy: -41.358 bonds (distance) P-C4' energy: -39.572 flat angles C4'-P-C4' energy: -49.383 flat angles P-C4'-P energy: -33.940 tors. eta vs tors. theta energy: -57.976 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: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -625.833102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.833102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.833102 (E_RNA) where: Base-Base interactions energy: -402.131 where: short stacking energy: -203.209 Base-Backbone interact. energy: -2.835 local terms energy: -220.866896 where: bonds (distance) C4'-P energy: -36.788 bonds (distance) P-C4' energy: -46.137 flat angles C4'-P-C4' energy: -52.391 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -57.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -636.702127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.702127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.702127 (E_RNA) where: Base-Base interactions energy: -402.032 where: short stacking energy: -194.321 Base-Backbone interact. energy: -1.884 local terms energy: -232.786248 where: bonds (distance) C4'-P energy: -41.541 bonds (distance) P-C4' energy: -49.489 flat angles C4'-P-C4' energy: -51.538 flat angles P-C4'-P energy: -30.423 tors. eta vs tors. theta energy: -59.795 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: 5, replica: 10 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -451.420449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.420449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.420449 (E_RNA) where: Base-Base interactions energy: -271.959 where: short stacking energy: -143.087 Base-Backbone interact. energy: -0.334 local terms energy: -179.127100 where: bonds (distance) C4'-P energy: -34.193 bonds (distance) P-C4' energy: -47.980 flat angles C4'-P-C4' energy: -41.095 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -38.049 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: 100 Temperature: 1.150000 Total energy: -416.160332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.160332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.160332 (E_RNA) where: Base-Base interactions energy: -255.628 where: short stacking energy: -149.142 Base-Backbone interact. energy: -0.786 local terms energy: -159.745719 where: bonds (distance) C4'-P energy: -48.903 bonds (distance) P-C4' energy: -35.266 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -33.307 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: 7, replica: 9 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -446.358843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.358843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.358843 (E_RNA) where: Base-Base interactions energy: -249.861 where: short stacking energy: -151.855 Base-Backbone interact. energy: -1.076 local terms energy: -195.421632 where: bonds (distance) C4'-P energy: -40.038 bonds (distance) P-C4' energy: -38.488 flat angles C4'-P-C4' energy: -52.958 flat angles P-C4'-P energy: -28.259 tors. eta vs tors. theta energy: -35.679 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: 8, replica: 3 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -287.076879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.076879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.076879 (E_RNA) where: Base-Base interactions energy: -139.043 where: short stacking energy: -84.640 Base-Backbone interact. energy: -0.470 local terms energy: -147.564338 where: bonds (distance) C4'-P energy: -45.041 bonds (distance) P-C4' energy: -49.548 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: 1.305 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: 6 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -297.529376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.529376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.529376 (E_RNA) where: Base-Base interactions energy: -169.485 where: short stacking energy: -94.897 Base-Backbone interact. energy: -1.259 local terms energy: -126.785465 where: bonds (distance) C4'-P energy: -31.496 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -17.973 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: 1 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -234.588195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.588195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.588195 (E_RNA) where: Base-Base interactions energy: -105.399 where: short stacking energy: -75.540 Base-Backbone interact. energy: 1.524 local terms energy: -130.713785 where: bonds (distance) C4'-P energy: -37.733 bonds (distance) P-C4' energy: -36.001 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -0.785 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: 1, replica: 4 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -756.315325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.315325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.315325 (E_RNA) where: Base-Base interactions energy: -499.892 where: short stacking energy: -223.673 Base-Backbone interact. energy: -0.786 local terms energy: -255.637380 where: bonds (distance) C4'-P energy: -44.782 bonds (distance) P-C4' energy: -46.076 flat angles C4'-P-C4' energy: -53.109 flat angles P-C4'-P energy: -42.384 tors. eta vs tors. theta energy: -69.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -669.961489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.961489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.961489 (E_RNA) where: Base-Base interactions energy: -430.208 where: short stacking energy: -202.922 Base-Backbone interact. energy: -1.030 local terms energy: -238.723801 where: bonds (distance) C4'-P energy: -48.053 bonds (distance) P-C4' energy: -48.527 flat angles C4'-P-C4' energy: -44.909 flat angles P-C4'-P energy: -36.641 tors. eta vs tors. theta energy: -60.593 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: 8 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -630.817854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.817854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.817854 (E_RNA) where: Base-Base interactions energy: -400.422 where: short stacking energy: -230.028 Base-Backbone interact. energy: 0.099 local terms energy: -230.495527 where: bonds (distance) C4'-P energy: -43.602 bonds (distance) P-C4' energy: -44.267 flat angles C4'-P-C4' energy: -51.388 flat angles P-C4'-P energy: -30.382 tors. eta vs tors. theta energy: -60.856 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: 4, replica: 2 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -655.844570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.844570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.844570 (E_RNA) where: Base-Base interactions energy: -435.721 where: short stacking energy: -203.355 Base-Backbone interact. energy: -1.526 local terms energy: -218.597255 where: bonds (distance) C4'-P energy: -43.559 bonds (distance) P-C4' energy: -45.547 flat angles C4'-P-C4' energy: -40.164 flat angles P-C4'-P energy: -31.652 tors. eta vs tors. theta energy: -57.676 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: 10 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -471.819987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.819987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.819987 (E_RNA) where: Base-Base interactions energy: -291.346 where: short stacking energy: -143.154 Base-Backbone interact. energy: 1.804 local terms energy: -182.278203 where: bonds (distance) C4'-P energy: -37.923 bonds (distance) P-C4' energy: -43.728 flat angles C4'-P-C4' energy: -36.616 flat angles P-C4'-P energy: -29.561 tors. eta vs tors. theta energy: -34.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -417.457315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.457315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.457315 (E_RNA) where: Base-Base interactions energy: -247.465 where: short stacking energy: -132.415 Base-Backbone interact. energy: -1.506 local terms energy: -168.486623 where: bonds (distance) C4'-P energy: -32.893 bonds (distance) P-C4' energy: -44.089 flat angles C4'-P-C4' energy: -41.166 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -31.981 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: 7, replica: 9 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -420.916051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.916051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.916051 (E_RNA) where: Base-Base interactions energy: -265.928 where: short stacking energy: -150.358 Base-Backbone interact. energy: -0.014 local terms energy: -154.974354 where: bonds (distance) C4'-P energy: -35.797 bonds (distance) P-C4' energy: -38.250 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -27.827 tors. eta vs tors. theta energy: -22.341 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: 8, replica: 6 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -309.394692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.394692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.394692 (E_RNA) where: Base-Base interactions energy: -148.287 where: short stacking energy: -75.668 Base-Backbone interact. energy: -0.546 local terms energy: -160.560993 where: bonds (distance) C4'-P energy: -44.100 bonds (distance) P-C4' energy: -51.441 flat angles C4'-P-C4' energy: -40.522 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -3.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -268.331070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.331070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.331070 (E_RNA) where: Base-Base interactions energy: -116.742 where: short stacking energy: -69.598 Base-Backbone interact. energy: -0.314 local terms energy: -151.275252 where: bonds (distance) C4'-P energy: -41.991 bonds (distance) P-C4' energy: -41.744 flat angles C4'-P-C4' energy: -39.374 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -3.453 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: 10, replica: 1 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -200.027426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.027426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.027426 (E_RNA) where: Base-Base interactions energy: -72.040 where: short stacking energy: -67.561 Base-Backbone interact. energy: -1.529 local terms energy: -126.457757 where: bonds (distance) C4'-P energy: -34.483 bonds (distance) P-C4' energy: -36.746 flat angles C4'-P-C4' energy: -42.856 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: 0.959 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: 4 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -763.401106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.401106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.401106 (E_RNA) where: Base-Base interactions energy: -507.329 where: short stacking energy: -240.274 Base-Backbone interact. energy: -0.726 local terms energy: -255.346086 where: bonds (distance) C4'-P energy: -45.628 bonds (distance) P-C4' energy: -43.908 flat angles C4'-P-C4' energy: -56.168 flat angles P-C4'-P energy: -34.925 tors. eta vs tors. theta energy: -74.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -684.516049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.516049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.516049 (E_RNA) where: Base-Base interactions energy: -449.290 where: short stacking energy: -214.773 Base-Backbone interact. energy: -1.554 local terms energy: -233.672610 where: bonds (distance) C4'-P energy: -40.876 bonds (distance) P-C4' energy: -47.606 flat angles C4'-P-C4' energy: -51.461 flat angles P-C4'-P energy: -39.103 tors. eta vs tors. theta energy: -54.626 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: 2 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -652.608372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.608372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.608372 (E_RNA) where: Base-Base interactions energy: -419.563 where: short stacking energy: -199.976 Base-Backbone interact. energy: -0.488 local terms energy: -232.557713 where: bonds (distance) C4'-P energy: -49.685 bonds (distance) P-C4' energy: -37.401 flat angles C4'-P-C4' energy: -48.786 flat angles P-C4'-P energy: -32.216 tors. eta vs tors. theta energy: -64.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -610.963843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.963843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.963843 (E_RNA) where: Base-Base interactions energy: -382.978 where: short stacking energy: -206.521 Base-Backbone interact. energy: -3.116 local terms energy: -224.869538 where: bonds (distance) C4'-P energy: -39.159 bonds (distance) P-C4' energy: -49.468 flat angles C4'-P-C4' energy: -49.562 flat angles P-C4'-P energy: -28.029 tors. eta vs tors. theta energy: -58.651 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: 5, replica: 10 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -451.484693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.484693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.484693 (E_RNA) where: Base-Base interactions energy: -247.450 where: short stacking energy: -134.967 Base-Backbone interact. energy: 0.791 local terms energy: -204.825566 where: bonds (distance) C4'-P energy: -45.563 bonds (distance) P-C4' energy: -45.973 flat angles C4'-P-C4' energy: -52.230 flat angles P-C4'-P energy: -29.041 tors. eta vs tors. theta energy: -32.018 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: 5 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -437.757468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.757468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.757468 (E_RNA) where: Base-Base interactions energy: -274.463 where: short stacking energy: -137.055 Base-Backbone interact. energy: -0.674 local terms energy: -162.620437 where: bonds (distance) C4'-P energy: -34.347 bonds (distance) P-C4' energy: -40.810 flat angles C4'-P-C4' energy: -43.709 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -24.834 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: 7, replica: 9 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -425.165677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.165677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.165677 (E_RNA) where: Base-Base interactions energy: -257.985 where: short stacking energy: -132.337 Base-Backbone interact. energy: -1.406 local terms energy: -165.773994 where: bonds (distance) C4'-P energy: -40.768 bonds (distance) P-C4' energy: -39.627 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -30.781 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: 8, replica: 6 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -325.576553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.576553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.576553 (E_RNA) where: Base-Base interactions energy: -177.491 where: short stacking energy: -98.380 Base-Backbone interact. energy: -0.143 local terms energy: -147.943169 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -44.666 flat angles C4'-P-C4' energy: -39.329 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -20.390 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: 3 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -286.761323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.761323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.761323 (E_RNA) where: Base-Base interactions energy: -140.690 where: short stacking energy: -93.520 Base-Backbone interact. energy: -1.826 local terms energy: -144.245428 where: bonds (distance) C4'-P energy: -31.169 bonds (distance) P-C4' energy: -46.721 flat angles C4'-P-C4' energy: -39.004 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -10.470 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: 10, replica: 1 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -209.648565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.648565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.648565 (E_RNA) where: Base-Base interactions energy: -83.509 where: short stacking energy: -77.393 Base-Backbone interact. energy: 2.023 local terms energy: -128.161978 where: bonds (distance) C4'-P energy: -39.748 bonds (distance) P-C4' energy: -41.588 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: 1.482 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: 1, replica: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -760.434991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.434991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.434991 (E_RNA) where: Base-Base interactions energy: -506.042 where: short stacking energy: -237.259 Base-Backbone interact. energy: -0.472 local terms energy: -253.920814 where: bonds (distance) C4'-P energy: -44.321 bonds (distance) P-C4' energy: -41.748 flat angles C4'-P-C4' energy: -55.532 flat angles P-C4'-P energy: -42.013 tors. eta vs tors. theta energy: -70.307 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: 7 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -686.126202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.126202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.126202 (E_RNA) where: Base-Base interactions energy: -451.825 where: short stacking energy: -208.290 Base-Backbone interact. energy: -1.148 local terms energy: -233.152977 where: bonds (distance) C4'-P energy: -44.020 bonds (distance) P-C4' energy: -48.927 flat angles C4'-P-C4' energy: -50.435 flat angles P-C4'-P energy: -34.965 tors. eta vs tors. theta energy: -54.806 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: 3, replica: 2 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -669.476901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.476901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.476901 (E_RNA) where: Base-Base interactions energy: -437.150 where: short stacking energy: -221.456 Base-Backbone interact. energy: -2.417 local terms energy: -229.909351 where: bonds (distance) C4'-P energy: -44.588 bonds (distance) P-C4' energy: -40.194 flat angles C4'-P-C4' energy: -50.386 flat angles P-C4'-P energy: -35.793 tors. eta vs tors. theta energy: -58.949 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: 4, replica: 8 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -612.461469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.461469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.461469 (E_RNA) where: Base-Base interactions energy: -392.351 where: short stacking energy: -191.486 Base-Backbone interact. energy: 0.448 local terms energy: -220.558042 where: bonds (distance) C4'-P energy: -43.576 bonds (distance) P-C4' energy: -44.027 flat angles C4'-P-C4' energy: -43.911 flat angles P-C4'-P energy: -31.666 tors. eta vs tors. theta energy: -57.378 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: 10 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -463.779991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.779991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.779991 (E_RNA) where: Base-Base interactions energy: -295.681 where: short stacking energy: -146.354 Base-Backbone interact. energy: 1.288 local terms energy: -169.387162 where: bonds (distance) C4'-P energy: -33.839 bonds (distance) P-C4' energy: -39.230 flat angles C4'-P-C4' energy: -43.143 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -32.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -438.664023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.664023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.664023 (E_RNA) where: Base-Base interactions energy: -243.115 where: short stacking energy: -139.795 Base-Backbone interact. energy: -1.463 local terms energy: -194.085565 where: bonds (distance) C4'-P energy: -50.775 bonds (distance) P-C4' energy: -46.089 flat angles C4'-P-C4' energy: -40.031 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -31.292 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: 5 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -380.865430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.865430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.865430 (E_RNA) where: Base-Base interactions energy: -228.328 where: short stacking energy: -119.633 Base-Backbone interact. energy: -0.203 local terms energy: -152.334472 where: bonds (distance) C4'-P energy: -39.604 bonds (distance) P-C4' energy: -31.170 flat angles C4'-P-C4' energy: -40.053 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -17.333 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: 8, replica: 6 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -331.570766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.570766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.570766 (E_RNA) where: Base-Base interactions energy: -188.248 where: short stacking energy: -107.553 Base-Backbone interact. energy: 2.216 local terms energy: -145.539138 where: bonds (distance) C4'-P energy: -39.124 bonds (distance) P-C4' energy: -39.360 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -22.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -293.251207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.251207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.251207 (E_RNA) where: Base-Base interactions energy: -158.118 where: short stacking energy: -91.553 Base-Backbone interact. energy: 1.069 local terms energy: -136.202372 where: bonds (distance) C4'-P energy: -35.419 bonds (distance) P-C4' energy: -43.201 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -8.778 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: 1 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -231.655080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.655080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.655080 (E_RNA) where: Base-Base interactions energy: -84.476 where: short stacking energy: -65.697 Base-Backbone interact. energy: -1.205 local terms energy: -145.974304 where: bonds (distance) C4'-P energy: -40.829 bonds (distance) P-C4' energy: -39.974 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -6.189 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: 4 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -763.432167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.432167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.432167 (E_RNA) where: Base-Base interactions energy: -522.369 where: short stacking energy: -247.401 Base-Backbone interact. energy: -0.126 local terms energy: -240.936838 where: bonds (distance) C4'-P energy: -42.953 bonds (distance) P-C4' energy: -42.030 flat angles C4'-P-C4' energy: -56.262 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -72.834 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: 2, replica: 7 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -684.407423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.407423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.407423 (E_RNA) where: Base-Base interactions energy: -437.197 where: short stacking energy: -228.427 Base-Backbone interact. energy: -0.073 local terms energy: -247.136882 where: bonds (distance) C4'-P energy: -49.742 bonds (distance) P-C4' energy: -54.080 flat angles C4'-P-C4' energy: -47.979 flat angles P-C4'-P energy: -34.821 tors. eta vs tors. theta energy: -60.515 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: 8 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -607.787817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.787817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.787817 (E_RNA) where: Base-Base interactions energy: -392.891 where: short stacking energy: -195.793 Base-Backbone interact. energy: -0.352 local terms energy: -214.545025 where: bonds (distance) C4'-P energy: -45.122 bonds (distance) P-C4' energy: -42.248 flat angles C4'-P-C4' energy: -45.048 flat angles P-C4'-P energy: -31.647 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -663.758775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.758775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.758775 (E_RNA) where: Base-Base interactions energy: -438.957 where: short stacking energy: -212.133 Base-Backbone interact. energy: -0.884 local terms energy: -223.917888 where: bonds (distance) C4'-P energy: -42.078 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -40.555 flat angles P-C4'-P energy: -36.728 tors. eta vs tors. theta energy: -59.810 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: 5, replica: 9 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -478.536255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.536255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.536255 (E_RNA) where: Base-Base interactions energy: -278.043 where: short stacking energy: -141.861 Base-Backbone interact. energy: -0.073 local terms energy: -200.420458 where: bonds (distance) C4'-P energy: -49.638 bonds (distance) P-C4' energy: -35.463 flat angles C4'-P-C4' energy: -46.853 flat angles P-C4'-P energy: -29.253 tors. eta vs tors. theta energy: -39.214 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: 10 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -428.710999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.710999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.710999 (E_RNA) where: Base-Base interactions energy: -248.706 where: short stacking energy: -134.206 Base-Backbone interact. energy: -0.692 local terms energy: -179.313280 where: bonds (distance) C4'-P energy: -39.642 bonds (distance) P-C4' energy: -41.100 flat angles C4'-P-C4' energy: -46.351 flat angles P-C4'-P energy: -28.050 tors. eta vs tors. theta energy: -24.171 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: 5 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -403.995911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.995911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.995911 (E_RNA) where: Base-Base interactions energy: -231.827 where: short stacking energy: -124.481 Base-Backbone interact. energy: -2.024 local terms energy: -170.145200 where: bonds (distance) C4'-P energy: -41.068 bonds (distance) P-C4' energy: -44.118 flat angles C4'-P-C4' energy: -38.658 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -24.985 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: 6 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -319.745822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.745822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.745822 (E_RNA) where: Base-Base interactions energy: -169.229 where: short stacking energy: -88.249 Base-Backbone interact. energy: -1.793 local terms energy: -148.724111 where: bonds (distance) C4'-P energy: -47.925 bonds (distance) P-C4' energy: -41.686 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -8.536 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: 3 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -283.409292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.409292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.409292 (E_RNA) where: Base-Base interactions energy: -136.916 where: short stacking energy: -88.190 Base-Backbone interact. energy: -0.291 local terms energy: -146.202672 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -39.475 flat angles C4'-P-C4' energy: -38.006 flat angles P-C4'-P energy: -29.469 tors. eta vs tors. theta energy: -8.468 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: 10, replica: 1 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -221.511002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.511002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.511002 (E_RNA) where: Base-Base interactions energy: -90.492 where: short stacking energy: -79.862 Base-Backbone interact. energy: -0.770 local terms energy: -130.248739 where: bonds (distance) C4'-P energy: -36.734 bonds (distance) P-C4' energy: -41.493 flat angles C4'-P-C4' energy: -35.022 flat angles P-C4'-P energy: -6.948 tors. eta vs tors. theta energy: -10.053 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: 4 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -772.609236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.609236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.609236 (E_RNA) where: Base-Base interactions energy: -511.691 where: short stacking energy: -259.484 Base-Backbone interact. energy: -1.045 local terms energy: -259.873812 where: bonds (distance) C4'-P energy: -42.944 bonds (distance) P-C4' energy: -46.479 flat angles C4'-P-C4' energy: -52.740 flat angles P-C4'-P energy: -41.278 tors. eta vs tors. theta energy: -76.432 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: 2, replica: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -682.416031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.416031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.416031 (E_RNA) where: Base-Base interactions energy: -446.910 where: short stacking energy: -220.282 Base-Backbone interact. energy: -1.371 local terms energy: -234.134278 where: bonds (distance) C4'-P energy: -41.828 bonds (distance) P-C4' energy: -54.284 flat angles C4'-P-C4' energy: -45.116 flat angles P-C4'-P energy: -31.308 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: 3, replica: 8 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -617.639227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.639227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.639227 (E_RNA) where: Base-Base interactions energy: -403.364 where: short stacking energy: -189.704 Base-Backbone interact. energy: -0.906 local terms energy: -213.369869 where: bonds (distance) C4'-P energy: -48.659 bonds (distance) P-C4' energy: -42.678 flat angles C4'-P-C4' energy: -49.490 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -47.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -637.793291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.793291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.793291 (E_RNA) where: Base-Base interactions energy: -423.896 where: short stacking energy: -208.033 Base-Backbone interact. energy: -0.996 local terms energy: -212.901228 where: bonds (distance) C4'-P energy: -39.469 bonds (distance) P-C4' energy: -35.213 flat angles C4'-P-C4' energy: -48.561 flat angles P-C4'-P energy: -36.253 tors. eta vs tors. theta energy: -53.407 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: 5, replica: 9 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -510.170546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.170546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.170546 (E_RNA) where: Base-Base interactions energy: -331.985 where: short stacking energy: -168.244 Base-Backbone interact. energy: 3.170 local terms energy: -181.355027 where: bonds (distance) C4'-P energy: -40.627 bonds (distance) P-C4' energy: -37.953 flat angles C4'-P-C4' energy: -46.498 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -32.216 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: 6, replica: 10 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -406.715414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.715414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.715414 (E_RNA) where: Base-Base interactions energy: -233.295 where: short stacking energy: -127.526 Base-Backbone interact. energy: 1.217 local terms energy: -174.637085 where: bonds (distance) C4'-P energy: -40.142 bonds (distance) P-C4' energy: -46.347 flat angles C4'-P-C4' energy: -41.375 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -20.308 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: 5 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -409.392746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.392746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.392746 (E_RNA) where: Base-Base interactions energy: -243.758 where: short stacking energy: -134.611 Base-Backbone interact. energy: -0.696 local terms energy: -164.938092 where: bonds (distance) C4'-P energy: -40.354 bonds (distance) P-C4' energy: -40.094 flat angles C4'-P-C4' energy: -38.426 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -25.275 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: 6 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -311.790506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.790506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.790506 (E_RNA) where: Base-Base interactions energy: -147.128 where: short stacking energy: -95.790 Base-Backbone interact. energy: -0.942 local terms energy: -163.719982 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -45.268 flat angles C4'-P-C4' energy: -44.980 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -8.529 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: 3 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -256.315203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.315203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.315203 (E_RNA) where: Base-Base interactions energy: -132.074 where: short stacking energy: -101.891 Base-Backbone interact. energy: 0.359 local terms energy: -124.600702 where: bonds (distance) C4'-P energy: -34.900 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -10.678 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: 1 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -208.401401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.401401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.401401 (E_RNA) where: Base-Base interactions energy: -70.032 where: short stacking energy: -63.490 Base-Backbone interact. energy: -0.409 local terms energy: -137.960992 where: bonds (distance) C4'-P energy: -37.409 bonds (distance) P-C4' energy: -38.385 flat angles C4'-P-C4' energy: -42.679 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: 5.240 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: 1, replica: 4 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -767.422386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.422386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.422386 (E_RNA) where: Base-Base interactions energy: -514.329 where: short stacking energy: -237.718 Base-Backbone interact. energy: -0.015 local terms energy: -253.078495 where: bonds (distance) C4'-P energy: -45.424 bonds (distance) P-C4' energy: -48.490 flat angles C4'-P-C4' energy: -44.954 flat angles P-C4'-P energy: -37.927 tors. eta vs tors. theta energy: -76.282 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: 7 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -687.443052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.443052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.443052 (E_RNA) where: Base-Base interactions energy: -443.926 where: short stacking energy: -214.851 Base-Backbone interact. energy: -0.487 local terms energy: -243.030311 where: bonds (distance) C4'-P energy: -51.236 bonds (distance) P-C4' energy: -53.727 flat angles C4'-P-C4' energy: -50.413 flat angles P-C4'-P energy: -32.650 tors. eta vs tors. theta energy: -55.004 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: 3, replica: 2 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -627.850783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.850783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.850783 (E_RNA) where: Base-Base interactions energy: -396.962 where: short stacking energy: -181.175 Base-Backbone interact. energy: -2.841 local terms energy: -228.048188 where: bonds (distance) C4'-P energy: -39.381 bonds (distance) P-C4' energy: -46.609 flat angles C4'-P-C4' energy: -53.541 flat angles P-C4'-P energy: -37.129 tors. eta vs tors. theta energy: -51.388 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: 4, replica: 8 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -596.196476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.196476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.196476 (E_RNA) where: Base-Base interactions energy: -381.535 where: short stacking energy: -181.421 Base-Backbone interact. energy: -0.315 local terms energy: -214.346345 where: bonds (distance) C4'-P energy: -41.703 bonds (distance) P-C4' energy: -45.177 flat angles C4'-P-C4' energy: -52.251 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -48.155 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: 9 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -527.686384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.686384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.686384 (E_RNA) where: Base-Base interactions energy: -345.340 where: short stacking energy: -176.624 Base-Backbone interact. energy: 1.551 local terms energy: -183.897582 where: bonds (distance) C4'-P energy: -34.619 bonds (distance) P-C4' energy: -39.866 flat angles C4'-P-C4' energy: -41.798 flat angles P-C4'-P energy: -31.538 tors. eta vs tors. theta energy: -36.076 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: 10 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -440.604211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.604211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.604211 (E_RNA) where: Base-Base interactions energy: -276.081 where: short stacking energy: -126.650 Base-Backbone interact. energy: -0.224 local terms energy: -164.299105 where: bonds (distance) C4'-P energy: -34.390 bonds (distance) P-C4' energy: -46.222 flat angles C4'-P-C4' energy: -42.166 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -25.531 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: 7, replica: 5 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -405.539573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.539573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.539573 (E_RNA) where: Base-Base interactions energy: -237.882 where: short stacking energy: -124.708 Base-Backbone interact. energy: -1.980 local terms energy: -165.677809 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -39.897 flat angles C4'-P-C4' energy: -39.169 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -19.048 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: 8, replica: 6 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -328.327709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.327709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.327709 (E_RNA) where: Base-Base interactions energy: -177.549 where: short stacking energy: -121.292 Base-Backbone interact. energy: -0.334 local terms energy: -150.444534 where: bonds (distance) C4'-P energy: -43.949 bonds (distance) P-C4' energy: -43.188 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -15.308 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: 1 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -238.828493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.828493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.828493 (E_RNA) where: Base-Base interactions energy: -80.342 where: short stacking energy: -77.267 Base-Backbone interact. energy: -0.674 local terms energy: -157.811801 where: bonds (distance) C4'-P energy: -37.223 bonds (distance) P-C4' energy: -40.354 flat angles C4'-P-C4' energy: -39.877 flat angles P-C4'-P energy: -35.920 tors. eta vs tors. theta energy: -4.437 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: 3 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -189.891106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.891106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.891106 (E_RNA) where: Base-Base interactions energy: -77.977 where: short stacking energy: -65.710 Base-Backbone interact. energy: -0.683 local terms energy: -111.231182 where: bonds (distance) C4'-P energy: -31.532 bonds (distance) P-C4' energy: -35.538 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: 4.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -771.830166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.830166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.830166 (E_RNA) where: Base-Base interactions energy: -505.201 where: short stacking energy: -241.275 Base-Backbone interact. energy: -0.214 local terms energy: -266.414443 where: bonds (distance) C4'-P energy: -46.825 bonds (distance) P-C4' energy: -49.314 flat angles C4'-P-C4' energy: -54.803 flat angles P-C4'-P energy: -41.932 tors. eta vs tors. theta energy: -73.541 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: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -686.053826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.053826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.053826 (E_RNA) where: Base-Base interactions energy: -441.433 where: short stacking energy: -229.720 Base-Backbone interact. energy: -1.024 local terms energy: -243.597320 where: bonds (distance) C4'-P energy: -49.370 bonds (distance) P-C4' energy: -44.208 flat angles C4'-P-C4' energy: -53.439 flat angles P-C4'-P energy: -31.470 tors. eta vs tors. theta energy: -65.111 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: 3, replica: 2 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -669.735128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.735128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.735128 (E_RNA) where: Base-Base interactions energy: -431.765 where: short stacking energy: -200.363 Base-Backbone interact. energy: -1.473 local terms energy: -236.496608 where: bonds (distance) C4'-P energy: -40.257 bonds (distance) P-C4' energy: -53.718 flat angles C4'-P-C4' energy: -46.640 flat angles P-C4'-P energy: -35.247 tors. eta vs tors. theta energy: -60.634 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: 4, replica: 8 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -594.298474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.298474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.298474 (E_RNA) where: Base-Base interactions energy: -368.239 where: short stacking energy: -187.673 Base-Backbone interact. energy: -0.207 local terms energy: -225.852250 where: bonds (distance) C4'-P energy: -39.556 bonds (distance) P-C4' energy: -52.820 flat angles C4'-P-C4' energy: -46.439 flat angles P-C4'-P energy: -34.344 tors. eta vs tors. theta energy: -52.692 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: 5, replica: 9 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -519.964091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.964091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.964091 (E_RNA) where: Base-Base interactions energy: -338.561 where: short stacking energy: -179.240 Base-Backbone interact. energy: 2.079 local terms energy: -183.481589 where: bonds (distance) C4'-P energy: -38.489 bonds (distance) P-C4' energy: -33.287 flat angles C4'-P-C4' energy: -46.486 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -42.488 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: 6, replica: 10 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -451.250638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.250638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.250638 (E_RNA) where: Base-Base interactions energy: -286.866 where: short stacking energy: -129.865 Base-Backbone interact. energy: 0.389 local terms energy: -164.773137 where: bonds (distance) C4'-P energy: -37.848 bonds (distance) P-C4' energy: -41.042 flat angles C4'-P-C4' energy: -42.638 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -24.177 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: 5 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -427.353337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.353337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.353337 (E_RNA) where: Base-Base interactions energy: -256.031 where: short stacking energy: -135.008 Base-Backbone interact. energy: -0.199 local terms energy: -171.122997 where: bonds (distance) C4'-P energy: -40.809 bonds (distance) P-C4' energy: -41.253 flat angles C4'-P-C4' energy: -38.990 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -28.465 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: 8, replica: 6 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -290.439720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.439720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.439720 (E_RNA) where: Base-Base interactions energy: -136.014 where: short stacking energy: -91.959 Base-Backbone interact. energy: -0.708 local terms energy: -153.717837 where: bonds (distance) C4'-P energy: -44.519 bonds (distance) P-C4' energy: -45.412 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -6.049 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: 9, replica: 1 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -205.154823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.154823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.154823 (E_RNA) where: Base-Base interactions energy: -76.538 where: short stacking energy: -48.979 Base-Backbone interact. energy: -2.281 local terms energy: -126.335658 where: bonds (distance) C4'-P energy: -35.942 bonds (distance) P-C4' energy: -46.660 flat angles C4'-P-C4' energy: -23.669 flat angles P-C4'-P energy: -31.075 tors. eta vs tors. theta energy: 11.011 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: 3 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -199.435615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.435615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.435615 (E_RNA) where: Base-Base interactions energy: -79.826 where: short stacking energy: -73.730 Base-Backbone interact. energy: -1.052 local terms energy: -118.557508 where: bonds (distance) C4'-P energy: -30.864 bonds (distance) P-C4' energy: -39.819 flat angles C4'-P-C4' energy: -21.804 flat angles P-C4'-P energy: -28.715 tors. eta vs tors. theta energy: 2.645 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: 1, replica: 4 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -764.807041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.807041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.807041 (E_RNA) where: Base-Base interactions energy: -521.515 where: short stacking energy: -247.782 Base-Backbone interact. energy: -0.093 local terms energy: -243.199192 where: bonds (distance) C4'-P energy: -42.055 bonds (distance) P-C4' energy: -49.001 flat angles C4'-P-C4' energy: -50.643 flat angles P-C4'-P energy: -36.186 tors. eta vs tors. theta energy: -65.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -673.015178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.015178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.015178 (E_RNA) where: Base-Base interactions energy: -434.078 where: short stacking energy: -223.939 Base-Backbone interact. energy: -1.844 local terms energy: -237.093552 where: bonds (distance) C4'-P energy: -41.800 bonds (distance) P-C4' energy: -44.379 flat angles C4'-P-C4' energy: -50.423 flat angles P-C4'-P energy: -40.367 tors. eta vs tors. theta energy: -60.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -669.834756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.834756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.834756 (E_RNA) where: Base-Base interactions energy: -418.503 where: short stacking energy: -215.864 Base-Backbone interact. energy: 0.054 local terms energy: -251.385779 where: bonds (distance) C4'-P energy: -43.656 bonds (distance) P-C4' energy: -55.843 flat angles C4'-P-C4' energy: -52.279 flat angles P-C4'-P energy: -35.798 tors. eta vs tors. theta energy: -63.810 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: 4, replica: 8 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -612.373008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.373008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.373008 (E_RNA) where: Base-Base interactions energy: -399.063 where: short stacking energy: -192.167 Base-Backbone interact. energy: -0.422 local terms energy: -212.887234 where: bonds (distance) C4'-P energy: -37.743 bonds (distance) P-C4' energy: -44.314 flat angles C4'-P-C4' energy: -47.992 flat angles P-C4'-P energy: -30.822 tors. eta vs tors. theta energy: -52.017 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: 5, replica: 10 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -500.772879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.772879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.772879 (E_RNA) where: Base-Base interactions energy: -308.342 where: short stacking energy: -161.526 Base-Backbone interact. energy: -0.071 local terms energy: -192.359853 where: bonds (distance) C4'-P energy: -38.722 bonds (distance) P-C4' energy: -50.721 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -29.867 tors. eta vs tors. theta energy: -41.122 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: 6, replica: 9 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -519.917802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.917802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.917802 (E_RNA) where: Base-Base interactions energy: -333.223 where: short stacking energy: -166.441 Base-Backbone interact. energy: -0.756 local terms energy: -185.937979 where: bonds (distance) C4'-P energy: -43.553 bonds (distance) P-C4' energy: -42.999 flat angles C4'-P-C4' energy: -43.150 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -29.558 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: 7, replica: 5 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -407.226675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.226675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.226675 (E_RNA) where: Base-Base interactions energy: -231.553 where: short stacking energy: -106.384 Base-Backbone interact. energy: -0.184 local terms energy: -175.489428 where: bonds (distance) C4'-P energy: -46.971 bonds (distance) P-C4' energy: -46.973 flat angles C4'-P-C4' energy: -37.747 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -18.231 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: 6 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -277.166126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.166126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.166126 (E_RNA) where: Base-Base interactions energy: -132.482 where: short stacking energy: -102.734 Base-Backbone interact. energy: -0.427 local terms energy: -144.256817 where: bonds (distance) C4'-P energy: -33.464 bonds (distance) P-C4' energy: -39.912 flat angles C4'-P-C4' energy: -41.832 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -11.417 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: 9, replica: 3 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -244.084826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.084826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.084826 (E_RNA) where: Base-Base interactions energy: -117.834 where: short stacking energy: -77.747 Base-Backbone interact. energy: -1.302 local terms energy: -124.949635 where: bonds (distance) C4'-P energy: -37.110 bonds (distance) P-C4' energy: -34.177 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -3.283 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: 1 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -194.651061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.651061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.651061 (E_RNA) where: Base-Base interactions energy: -86.053 where: short stacking energy: -70.945 Base-Backbone interact. energy: -1.220 local terms energy: -107.378336 where: bonds (distance) C4'-P energy: -34.504 bonds (distance) P-C4' energy: -45.240 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -7.903 tors. eta vs tors. theta energy: 9.225 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: 4 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -755.882965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.882965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.882965 (E_RNA) where: Base-Base interactions energy: -501.527 where: short stacking energy: -244.564 Base-Backbone interact. energy: -0.836 local terms energy: -253.519297 where: bonds (distance) C4'-P energy: -40.684 bonds (distance) P-C4' energy: -50.041 flat angles C4'-P-C4' energy: -53.418 flat angles P-C4'-P energy: -41.080 tors. eta vs tors. theta energy: -68.297 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: 2 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -703.470666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.470666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.470666 (E_RNA) where: Base-Base interactions energy: -460.514 where: short stacking energy: -225.930 Base-Backbone interact. energy: -0.537 local terms energy: -242.419534 where: bonds (distance) C4'-P energy: -42.833 bonds (distance) P-C4' energy: -46.933 flat angles C4'-P-C4' energy: -54.154 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: -71.257 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: 3, replica: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -656.534860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.534860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.534860 (E_RNA) where: Base-Base interactions energy: -429.415 where: short stacking energy: -217.533 Base-Backbone interact. energy: 0.944 local terms energy: -228.063087 where: bonds (distance) C4'-P energy: -46.177 bonds (distance) P-C4' energy: -37.709 flat angles C4'-P-C4' energy: -48.191 flat angles P-C4'-P energy: -30.200 tors. eta vs tors. theta energy: -65.786 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: 4, replica: 8 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -618.625241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.625241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.625241 (E_RNA) where: Base-Base interactions energy: -411.170 where: short stacking energy: -197.373 Base-Backbone interact. energy: -0.988 local terms energy: -206.467269 where: bonds (distance) C4'-P energy: -38.365 bonds (distance) P-C4' energy: -39.855 flat angles C4'-P-C4' energy: -45.248 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -61.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -502.972594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.972594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.972594 (E_RNA) where: Base-Base interactions energy: -313.166 where: short stacking energy: -163.053 Base-Backbone interact. energy: -1.969 local terms energy: -187.838153 where: bonds (distance) C4'-P energy: -41.451 bonds (distance) P-C4' energy: -48.512 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -30.130 tors. eta vs tors. theta energy: -37.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -440.275953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.275953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.275953 (E_RNA) where: Base-Base interactions energy: -275.247 where: short stacking energy: -130.509 Base-Backbone interact. energy: 2.003 local terms energy: -167.032128 where: bonds (distance) C4'-P energy: -40.603 bonds (distance) P-C4' energy: -44.000 flat angles C4'-P-C4' energy: -35.488 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -25.936 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: 7, replica: 5 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -438.107544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.107544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.107544 (E_RNA) where: Base-Base interactions energy: -268.018 where: short stacking energy: -140.069 Base-Backbone interact. energy: -1.301 local terms energy: -168.787724 where: bonds (distance) C4'-P energy: -37.488 bonds (distance) P-C4' energy: -45.734 flat angles C4'-P-C4' energy: -36.189 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -29.362 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: 6 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -304.760041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.760041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.760041 (E_RNA) where: Base-Base interactions energy: -159.042 where: short stacking energy: -104.476 Base-Backbone interact. energy: 1.437 local terms energy: -147.154128 where: bonds (distance) C4'-P energy: -44.261 bonds (distance) P-C4' energy: -42.356 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -14.342 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: 9, replica: 3 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -238.177424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.177424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.177424 (E_RNA) where: Base-Base interactions energy: -111.844 where: short stacking energy: -59.469 Base-Backbone interact. energy: -1.146 local terms energy: -125.187723 where: bonds (distance) C4'-P energy: -39.001 bonds (distance) P-C4' energy: -42.872 flat angles C4'-P-C4' energy: -42.704 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: 10.580 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: 10, replica: 1 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -214.047404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.047404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.047404 (E_RNA) where: Base-Base interactions energy: -80.041 where: short stacking energy: -55.554 Base-Backbone interact. energy: -0.589 local terms energy: -133.417413 where: bonds (distance) C4'-P energy: -30.866 bonds (distance) P-C4' energy: -46.585 flat angles C4'-P-C4' energy: -38.670 flat angles P-C4'-P energy: -19.929 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: 1, replica: 4 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -764.641117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.641117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.641117 (E_RNA) where: Base-Base interactions energy: -512.144 where: short stacking energy: -240.745 Base-Backbone interact. energy: -0.309 local terms energy: -252.188667 where: bonds (distance) C4'-P energy: -45.911 bonds (distance) P-C4' energy: -43.696 flat angles C4'-P-C4' energy: -51.595 flat angles P-C4'-P energy: -41.601 tors. eta vs tors. theta energy: -69.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -690.206408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.206408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.206408 (E_RNA) where: Base-Base interactions energy: -458.317 where: short stacking energy: -226.239 Base-Backbone interact. energy: -1.227 local terms energy: -230.662905 where: bonds (distance) C4'-P energy: -42.885 bonds (distance) P-C4' energy: -39.136 flat angles C4'-P-C4' energy: -50.848 flat angles P-C4'-P energy: -33.129 tors. eta vs tors. theta energy: -64.664 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: 7 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -652.114140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.114140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.114140 (E_RNA) where: Base-Base interactions energy: -435.527 where: short stacking energy: -205.600 Base-Backbone interact. energy: 0.304 local terms energy: -216.891116 where: bonds (distance) C4'-P energy: -41.132 bonds (distance) P-C4' energy: -39.374 flat angles C4'-P-C4' energy: -47.372 flat angles P-C4'-P energy: -31.617 tors. eta vs tors. theta energy: -57.397 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: 4, replica: 8 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -637.264589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.264589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.264589 (E_RNA) where: Base-Base interactions energy: -408.395 where: short stacking energy: -195.354 Base-Backbone interact. energy: -0.842 local terms energy: -228.027484 where: bonds (distance) C4'-P energy: -41.265 bonds (distance) P-C4' energy: -44.907 flat angles C4'-P-C4' energy: -46.978 flat angles P-C4'-P energy: -31.835 tors. eta vs tors. theta energy: -63.043 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: 5, replica: 10 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -552.556557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.556557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.556557 (E_RNA) where: Base-Base interactions energy: -358.960 where: short stacking energy: -185.003 Base-Backbone interact. energy: -1.113 local terms energy: -192.483744 where: bonds (distance) C4'-P energy: -33.534 bonds (distance) P-C4' energy: -36.865 flat angles C4'-P-C4' energy: -44.985 flat angles P-C4'-P energy: -31.876 tors. eta vs tors. theta energy: -45.224 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: 6, replica: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -449.523318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.523318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.523318 (E_RNA) where: Base-Base interactions energy: -276.754 where: short stacking energy: -132.598 Base-Backbone interact. energy: -2.382 local terms energy: -170.387205 where: bonds (distance) C4'-P energy: -39.304 bonds (distance) P-C4' energy: -44.346 flat angles C4'-P-C4' energy: -36.790 flat angles P-C4'-P energy: -31.242 tors. eta vs tors. theta energy: -18.706 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: 5 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -440.107205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.107205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.107205 (E_RNA) where: Base-Base interactions energy: -259.072 where: short stacking energy: -139.087 Base-Backbone interact. energy: -0.961 local terms energy: -180.074116 where: bonds (distance) C4'-P energy: -37.985 bonds (distance) P-C4' energy: -46.455 flat angles C4'-P-C4' energy: -43.207 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -28.435 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: 6 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -319.785882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.785882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.785882 (E_RNA) where: Base-Base interactions energy: -167.168 where: short stacking energy: -82.527 Base-Backbone interact. energy: 1.353 local terms energy: -153.970041 where: bonds (distance) C4'-P energy: -35.900 bonds (distance) P-C4' energy: -43.045 flat angles C4'-P-C4' energy: -37.128 flat angles P-C4'-P energy: -29.099 tors. eta vs tors. theta energy: -8.799 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: 1 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -251.379249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.379249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.379249 (E_RNA) where: Base-Base interactions energy: -120.311 where: short stacking energy: -77.293 Base-Backbone interact. energy: -0.364 local terms energy: -130.703967 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -33.380 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -6.699 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: 3 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -204.678458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.678458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.678458 (E_RNA) where: Base-Base interactions energy: -82.449 where: short stacking energy: -65.610 Base-Backbone interact. energy: 4.847 local terms energy: -127.077194 where: bonds (distance) C4'-P energy: -31.586 bonds (distance) P-C4' energy: -43.145 flat angles C4'-P-C4' energy: -37.855 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: 4.181 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: 4 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -768.137626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.137626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.137626 (E_RNA) where: Base-Base interactions energy: -516.782 where: short stacking energy: -252.655 Base-Backbone interact. energy: -0.785 local terms energy: -250.571483 where: bonds (distance) C4'-P energy: -45.491 bonds (distance) P-C4' energy: -46.288 flat angles C4'-P-C4' energy: -46.177 flat angles P-C4'-P energy: -39.569 tors. eta vs tors. theta energy: -73.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -687.257319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.257319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.257319 (E_RNA) where: Base-Base interactions energy: -445.322 where: short stacking energy: -238.698 Base-Backbone interact. energy: -0.296 local terms energy: -241.639237 where: bonds (distance) C4'-P energy: -49.230 bonds (distance) P-C4' energy: -39.949 flat angles C4'-P-C4' energy: -46.236 flat angles P-C4'-P energy: -35.434 tors. eta vs tors. theta energy: -70.790 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: 7 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -654.545431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.545431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.545431 (E_RNA) where: Base-Base interactions energy: -432.271 where: short stacking energy: -203.449 Base-Backbone interact. energy: -0.707 local terms energy: -221.567338 where: bonds (distance) C4'-P energy: -44.638 bonds (distance) P-C4' energy: -46.437 flat angles C4'-P-C4' energy: -47.572 flat angles P-C4'-P energy: -30.944 tors. eta vs tors. theta energy: -51.976 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: 10 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -578.305957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.305957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.305957 (E_RNA) where: Base-Base interactions energy: -379.041 where: short stacking energy: -188.395 Base-Backbone interact. energy: -1.937 local terms energy: -197.328168 where: bonds (distance) C4'-P energy: -42.246 bonds (distance) P-C4' energy: -42.309 flat angles C4'-P-C4' energy: -43.797 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -45.295 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: 5, replica: 8 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -585.200639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.200639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.200639 (E_RNA) where: Base-Base interactions energy: -377.018 where: short stacking energy: -180.018 Base-Backbone interact. energy: -1.597 local terms energy: -206.585686 where: bonds (distance) C4'-P energy: -34.231 bonds (distance) P-C4' energy: -42.849 flat angles C4'-P-C4' energy: -52.339 flat angles P-C4'-P energy: -28.564 tors. eta vs tors. theta energy: -48.603 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: 6, replica: 5 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -480.927169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.927169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.927169 (E_RNA) where: Base-Base interactions energy: -280.411 where: short stacking energy: -143.530 Base-Backbone interact. energy: -0.518 local terms energy: -199.998201 where: bonds (distance) C4'-P energy: -47.222 bonds (distance) P-C4' energy: -45.324 flat angles C4'-P-C4' energy: -50.619 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -38.400 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: 7, replica: 9 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -459.253773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.253773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.253773 (E_RNA) where: Base-Base interactions energy: -277.737 where: short stacking energy: -141.147 Base-Backbone interact. energy: -2.156 local terms energy: -179.360512 where: bonds (distance) C4'-P energy: -33.987 bonds (distance) P-C4' energy: -44.339 flat angles C4'-P-C4' energy: -45.381 flat angles P-C4'-P energy: -32.418 tors. eta vs tors. theta energy: -23.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -328.001095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.001095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.001095 (E_RNA) where: Base-Base interactions energy: -200.742 where: short stacking energy: -103.739 Base-Backbone interact. energy: -1.887 local terms energy: -125.372690 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -33.194 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -10.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -219.008996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.008996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.008996 (E_RNA) where: Base-Base interactions energy: -87.091 where: short stacking energy: -83.426 Base-Backbone interact. energy: -0.492 local terms energy: -131.425911 where: bonds (distance) C4'-P energy: -36.002 bonds (distance) P-C4' energy: -32.710 flat angles C4'-P-C4' energy: -35.855 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -10.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -211.255291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.255291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.255291 (E_RNA) where: Base-Base interactions energy: -54.927 where: short stacking energy: -45.970 Base-Backbone interact. energy: -0.746 local terms energy: -155.582426 where: bonds (distance) C4'-P energy: -39.616 bonds (distance) P-C4' energy: -43.197 flat angles C4'-P-C4' energy: -35.827 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -9.885 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: 4 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -759.347830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.347830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.347830 (E_RNA) where: Base-Base interactions energy: -509.573 where: short stacking energy: -245.741 Base-Backbone interact. energy: 1.499 local terms energy: -251.274053 where: bonds (distance) C4'-P energy: -45.507 bonds (distance) P-C4' energy: -44.777 flat angles C4'-P-C4' energy: -52.277 flat angles P-C4'-P energy: -38.053 tors. eta vs tors. theta energy: -70.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -660.183087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.183087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.183087 (E_RNA) where: Base-Base interactions energy: -436.113 where: short stacking energy: -211.511 Base-Backbone interact. energy: -1.760 local terms energy: -222.309832 where: bonds (distance) C4'-P energy: -43.901 bonds (distance) P-C4' energy: -37.590 flat angles C4'-P-C4' energy: -46.736 flat angles P-C4'-P energy: -32.555 tors. eta vs tors. theta energy: -61.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -641.219304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.219304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.219304 (E_RNA) where: Base-Base interactions energy: -411.881 where: short stacking energy: -197.222 Base-Backbone interact. energy: -1.605 local terms energy: -227.733469 where: bonds (distance) C4'-P energy: -38.839 bonds (distance) P-C4' energy: -51.412 flat angles C4'-P-C4' energy: -42.725 flat angles P-C4'-P energy: -30.867 tors. eta vs tors. theta energy: -63.890 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: 4, replica: 10 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -577.613157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.613157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.613157 (E_RNA) where: Base-Base interactions energy: -367.554 where: short stacking energy: -182.421 Base-Backbone interact. energy: -1.762 local terms energy: -208.296790 where: bonds (distance) C4'-P energy: -48.160 bonds (distance) P-C4' energy: -41.045 flat angles C4'-P-C4' energy: -40.252 flat angles P-C4'-P energy: -29.220 tors. eta vs tors. theta energy: -49.620 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: 8 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -583.309661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.309661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.309661 (E_RNA) where: Base-Base interactions energy: -371.948 where: short stacking energy: -188.902 Base-Backbone interact. energy: -1.177 local terms energy: -210.185027 where: bonds (distance) C4'-P energy: -44.491 bonds (distance) P-C4' energy: -41.492 flat angles C4'-P-C4' energy: -51.438 flat angles P-C4'-P energy: -29.983 tors. eta vs tors. theta energy: -42.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -452.160217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.160217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.160217 (E_RNA) where: Base-Base interactions energy: -273.779 where: short stacking energy: -144.428 Base-Backbone interact. energy: 0.580 local terms energy: -178.961630 where: bonds (distance) C4'-P energy: -43.412 bonds (distance) P-C4' energy: -43.194 flat angles C4'-P-C4' energy: -44.214 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -31.033 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: 7, replica: 9 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -463.998128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.998128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.998128 (E_RNA) where: Base-Base interactions energy: -280.526 where: short stacking energy: -140.838 Base-Backbone interact. energy: -0.572 local terms energy: -182.899309 where: bonds (distance) C4'-P energy: -37.979 bonds (distance) P-C4' energy: -41.564 flat angles C4'-P-C4' energy: -46.553 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -32.780 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: 8, replica: 6 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -282.849198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.849198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.849198 (E_RNA) where: Base-Base interactions energy: -141.233 where: short stacking energy: -87.948 Base-Backbone interact. energy: 1.438 local terms energy: -143.053536 where: bonds (distance) C4'-P energy: -42.878 bonds (distance) P-C4' energy: -38.502 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -10.969 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: 9, replica: 3 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -233.656673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.656673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.656673 (E_RNA) where: Base-Base interactions energy: -108.673 where: short stacking energy: -85.761 Base-Backbone interact. energy: 0.773 local terms energy: -125.756555 where: bonds (distance) C4'-P energy: -37.086 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -44.180 flat angles P-C4'-P energy: -8.800 tors. eta vs tors. theta energy: -3.336 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: 10, replica: 1 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -211.364944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.364944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.364944 (E_RNA) where: Base-Base interactions energy: -79.920 where: short stacking energy: -71.576 Base-Backbone interact. energy: 1.718 local terms energy: -133.163680 where: bonds (distance) C4'-P energy: -32.683 bonds (distance) P-C4' energy: -46.750 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: 0.034 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: 1, replica: 4 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -760.123263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.123263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.123263 (E_RNA) where: Base-Base interactions energy: -516.744 where: short stacking energy: -247.502 Base-Backbone interact. energy: 0.568 local terms energy: -243.947185 where: bonds (distance) C4'-P energy: -43.715 bonds (distance) P-C4' energy: -45.947 flat angles C4'-P-C4' energy: -48.003 flat angles P-C4'-P energy: -34.790 tors. eta vs tors. theta energy: -71.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -659.453695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.453695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.453695 (E_RNA) where: Base-Base interactions energy: -441.035 where: short stacking energy: -202.451 Base-Backbone interact. energy: -2.770 local terms energy: -215.648626 where: bonds (distance) C4'-P energy: -42.489 bonds (distance) P-C4' energy: -38.500 flat angles C4'-P-C4' energy: -45.839 flat angles P-C4'-P energy: -32.141 tors. eta vs tors. theta energy: -56.679 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: 3, replica: 7 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -644.759443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.759443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.759443 (E_RNA) where: Base-Base interactions energy: -419.994 where: short stacking energy: -199.526 Base-Backbone interact. energy: -1.724 local terms energy: -223.041008 where: bonds (distance) C4'-P energy: -31.184 bonds (distance) P-C4' energy: -46.507 flat angles C4'-P-C4' energy: -49.971 flat angles P-C4'-P energy: -35.398 tors. eta vs tors. theta energy: -59.982 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: 8 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -593.237398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.237398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.237398 (E_RNA) where: Base-Base interactions energy: -386.401 where: short stacking energy: -182.563 Base-Backbone interact. energy: -1.158 local terms energy: -205.679309 where: bonds (distance) C4'-P energy: -42.610 bonds (distance) P-C4' energy: -36.607 flat angles C4'-P-C4' energy: -48.387 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -51.672 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: 5, replica: 10 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -550.161375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.161375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.161375 (E_RNA) where: Base-Base interactions energy: -362.823 where: short stacking energy: -165.589 Base-Backbone interact. energy: -1.733 local terms energy: -185.605006 where: bonds (distance) C4'-P energy: -33.414 bonds (distance) P-C4' energy: -39.603 flat angles C4'-P-C4' energy: -49.938 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -36.432 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: 5 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -452.575916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.575916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.575916 (E_RNA) where: Base-Base interactions energy: -277.543 where: short stacking energy: -146.248 Base-Backbone interact. energy: -1.055 local terms energy: -173.977738 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -38.625 flat angles C4'-P-C4' energy: -42.590 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -41.086 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: 7, replica: 9 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -460.070554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.070554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.070554 (E_RNA) where: Base-Base interactions energy: -286.927 where: short stacking energy: -141.973 Base-Backbone interact. energy: -0.161 local terms energy: -172.982637 where: bonds (distance) C4'-P energy: -32.883 bonds (distance) P-C4' energy: -44.084 flat angles C4'-P-C4' energy: -39.133 flat angles P-C4'-P energy: -31.103 tors. eta vs tors. theta energy: -25.779 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: 3 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -273.851457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.851457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.851457 (E_RNA) where: Base-Base interactions energy: -125.037 where: short stacking energy: -100.194 Base-Backbone interact. energy: -2.682 local terms energy: -146.132259 where: bonds (distance) C4'-P energy: -42.878 bonds (distance) P-C4' energy: -39.734 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -32.251 tors. eta vs tors. theta energy: -8.363 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: 9, replica: 6 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -299.889746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.889746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.889746 (E_RNA) where: Base-Base interactions energy: -144.928 where: short stacking energy: -100.155 Base-Backbone interact. energy: -1.086 local terms energy: -153.875291 where: bonds (distance) C4'-P energy: -35.192 bonds (distance) P-C4' energy: -44.242 flat angles C4'-P-C4' energy: -43.877 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -8.510 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: 1 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -212.141590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.141590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.141590 (E_RNA) where: Base-Base interactions energy: -81.785 where: short stacking energy: -68.578 Base-Backbone interact. energy: 1.288 local terms energy: -131.644818 where: bonds (distance) C4'-P energy: -32.844 bonds (distance) P-C4' energy: -41.100 flat angles C4'-P-C4' energy: -36.457 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -2.433 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: 1, replica: 4 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -761.879778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.879778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.879778 (E_RNA) where: Base-Base interactions energy: -503.923 where: short stacking energy: -237.645 Base-Backbone interact. energy: -0.143 local terms energy: -257.813577 where: bonds (distance) C4'-P energy: -45.439 bonds (distance) P-C4' energy: -47.091 flat angles C4'-P-C4' energy: -51.394 flat angles P-C4'-P energy: -41.795 tors. eta vs tors. theta energy: -72.095 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: 2, replica: 2 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -679.368806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.368806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.368806 (E_RNA) where: Base-Base interactions energy: -445.574 where: short stacking energy: -220.222 Base-Backbone interact. energy: -0.982 local terms energy: -232.812980 where: bonds (distance) C4'-P energy: -44.408 bonds (distance) P-C4' energy: -45.079 flat angles C4'-P-C4' energy: -52.572 flat angles P-C4'-P energy: -31.851 tors. eta vs tors. theta energy: -58.902 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: 3, replica: 7 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -628.136435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.136435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.136435 (E_RNA) where: Base-Base interactions energy: -416.049 where: short stacking energy: -204.665 Base-Backbone interact. energy: -1.074 local terms energy: -211.013651 where: bonds (distance) C4'-P energy: -35.459 bonds (distance) P-C4' energy: -35.022 flat angles C4'-P-C4' energy: -49.798 flat angles P-C4'-P energy: -33.237 tors. eta vs tors. theta energy: -57.498 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: 4, replica: 8 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -593.927418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.927418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.927418 (E_RNA) where: Base-Base interactions energy: -389.510 where: short stacking energy: -187.131 Base-Backbone interact. energy: 0.738 local terms energy: -205.155066 where: bonds (distance) C4'-P energy: -43.031 bonds (distance) P-C4' energy: -49.073 flat angles C4'-P-C4' energy: -38.208 flat angles P-C4'-P energy: -31.903 tors. eta vs tors. theta energy: -42.940 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: 10 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -565.717090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.717090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.717090 (E_RNA) where: Base-Base interactions energy: -346.720 where: short stacking energy: -154.915 Base-Backbone interact. energy: 2.041 local terms energy: -221.038503 where: bonds (distance) C4'-P energy: -45.890 bonds (distance) P-C4' energy: -49.286 flat angles C4'-P-C4' energy: -49.066 flat angles P-C4'-P energy: -32.465 tors. eta vs tors. theta energy: -44.332 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: 6, replica: 5 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -435.988431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.988431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.988431 (E_RNA) where: Base-Base interactions energy: -255.269 where: short stacking energy: -119.912 Base-Backbone interact. energy: 1.701 local terms energy: -182.420349 where: bonds (distance) C4'-P energy: -39.542 bonds (distance) P-C4' energy: -48.626 flat angles C4'-P-C4' energy: -45.751 flat angles P-C4'-P energy: -28.659 tors. eta vs tors. theta energy: -19.842 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: 9 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -469.606059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.606059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.606059 (E_RNA) where: Base-Base interactions energy: -309.449 where: short stacking energy: -154.781 Base-Backbone interact. energy: -3.172 local terms energy: -156.984378 where: bonds (distance) C4'-P energy: -38.408 bonds (distance) P-C4' energy: -43.934 flat angles C4'-P-C4' energy: -41.167 flat angles P-C4'-P energy: -13.926 tors. eta vs tors. theta energy: -19.550 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: 3 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -241.610324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.610324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.610324 (E_RNA) where: Base-Base interactions energy: -104.976 where: short stacking energy: -77.007 Base-Backbone interact. energy: 1.862 local terms energy: -138.496685 where: bonds (distance) C4'-P energy: -30.735 bonds (distance) P-C4' energy: -41.186 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -32.091 tors. eta vs tors. theta energy: -2.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -292.381004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.381004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.381004 (E_RNA) where: Base-Base interactions energy: -143.727 where: short stacking energy: -87.297 Base-Backbone interact. energy: -1.995 local terms energy: -146.659456 where: bonds (distance) C4'-P energy: -30.856 bonds (distance) P-C4' energy: -44.623 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -28.955 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: 10, replica: 1 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -213.579140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.579140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.579140 (E_RNA) where: Base-Base interactions energy: -90.224 where: short stacking energy: -75.984 Base-Backbone interact. energy: -0.712 local terms energy: -122.642282 where: bonds (distance) C4'-P energy: -39.784 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -43.237 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: 8.038 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: 4 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -772.597222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.597222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.597222 (E_RNA) where: Base-Base interactions energy: -518.308 where: short stacking energy: -240.913 Base-Backbone interact. energy: -0.362 local terms energy: -253.927838 where: bonds (distance) C4'-P energy: -47.466 bonds (distance) P-C4' energy: -45.759 flat angles C4'-P-C4' energy: -48.817 flat angles P-C4'-P energy: -41.157 tors. eta vs tors. theta energy: -70.728 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: 2, replica: 2 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -699.703424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.703424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.703424 (E_RNA) where: Base-Base interactions energy: -464.565 where: short stacking energy: -222.153 Base-Backbone interact. energy: -1.580 local terms energy: -233.558244 where: bonds (distance) C4'-P energy: -39.275 bonds (distance) P-C4' energy: -46.666 flat angles C4'-P-C4' energy: -48.964 flat angles P-C4'-P energy: -29.399 tors. eta vs tors. theta energy: -69.255 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: 3, replica: 7 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -630.757649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.757649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.757649 (E_RNA) where: Base-Base interactions energy: -396.216 where: short stacking energy: -186.895 Base-Backbone interact. energy: -0.204 local terms energy: -234.337950 where: bonds (distance) C4'-P energy: -41.467 bonds (distance) P-C4' energy: -51.853 flat angles C4'-P-C4' energy: -54.102 flat angles P-C4'-P energy: -34.939 tors. eta vs tors. theta energy: -51.978 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: 4, replica: 8 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -581.079679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.079679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.079679 (E_RNA) where: Base-Base interactions energy: -376.997 where: short stacking energy: -178.218 Base-Backbone interact. energy: -0.215 local terms energy: -203.867879 where: bonds (distance) C4'-P energy: -42.062 bonds (distance) P-C4' energy: -34.943 flat angles C4'-P-C4' energy: -54.191 flat angles P-C4'-P energy: -28.510 tors. eta vs tors. theta energy: -44.163 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: 10 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -502.929067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.929067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.929067 (E_RNA) where: Base-Base interactions energy: -309.446 where: short stacking energy: -135.888 Base-Backbone interact. energy: -1.893 local terms energy: -191.590564 where: bonds (distance) C4'-P energy: -37.858 bonds (distance) P-C4' energy: -45.227 flat angles C4'-P-C4' energy: -47.027 flat angles P-C4'-P energy: -30.647 tors. eta vs tors. theta energy: -30.832 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: 5 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -490.364019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.364019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.364019 (E_RNA) where: Base-Base interactions energy: -301.560 where: short stacking energy: -155.732 Base-Backbone interact. energy: 0.108 local terms energy: -188.912619 where: bonds (distance) C4'-P energy: -44.890 bonds (distance) P-C4' energy: -39.697 flat angles C4'-P-C4' energy: -39.054 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -39.196 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: 9 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -490.488259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.488259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.488259 (E_RNA) where: Base-Base interactions energy: -312.676 where: short stacking energy: -148.311 Base-Backbone interact. energy: 1.197 local terms energy: -179.009608 where: bonds (distance) C4'-P energy: -35.758 bonds (distance) P-C4' energy: -35.243 flat angles C4'-P-C4' energy: -50.786 flat angles P-C4'-P energy: -30.037 tors. eta vs tors. theta energy: -27.186 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: 6 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -318.402708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.402708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.402708 (E_RNA) where: Base-Base interactions energy: -170.489 where: short stacking energy: -103.641 Base-Backbone interact. energy: -0.389 local terms energy: -147.524182 where: bonds (distance) C4'-P energy: -41.292 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -38.288 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -12.799 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: 3 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -221.540992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.540992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.540992 (E_RNA) where: Base-Base interactions energy: -82.867 where: short stacking energy: -55.775 Base-Backbone interact. energy: -0.036 local terms energy: -138.637966 where: bonds (distance) C4'-P energy: -49.920 bonds (distance) P-C4' energy: -33.787 flat angles C4'-P-C4' energy: -36.768 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: 6.860 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: 10, replica: 1 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -197.698107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.698107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.698107 (E_RNA) where: Base-Base interactions energy: -71.191 where: short stacking energy: -60.707 Base-Backbone interact. energy: 0.332 local terms energy: -126.839187 where: bonds (distance) C4'-P energy: -36.565 bonds (distance) P-C4' energy: -37.027 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -28.421 tors. eta vs tors. theta energy: 0.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -768.301577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.301577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.301577 (E_RNA) where: Base-Base interactions energy: -512.855 where: short stacking energy: -245.855 Base-Backbone interact. energy: -0.179 local terms energy: -255.267468 where: bonds (distance) C4'-P energy: -44.356 bonds (distance) P-C4' energy: -51.921 flat angles C4'-P-C4' energy: -47.486 flat angles P-C4'-P energy: -38.420 tors. eta vs tors. theta energy: -73.084 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: 116 Temperature: 0.950000 Total energy: -688.919471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.919471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.919471 (E_RNA) where: Base-Base interactions energy: -458.123 where: short stacking energy: -207.840 Base-Backbone interact. energy: 0.423 local terms energy: -231.220020 where: bonds (distance) C4'-P energy: -44.564 bonds (distance) P-C4' energy: -47.465 flat angles C4'-P-C4' energy: -48.744 flat angles P-C4'-P energy: -30.028 tors. eta vs tors. theta energy: -60.420 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: 3, replica: 7 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -621.534012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.534012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.534012 (E_RNA) where: Base-Base interactions energy: -402.810 where: short stacking energy: -189.891 Base-Backbone interact. energy: -0.499 local terms energy: -218.224462 where: bonds (distance) C4'-P energy: -49.496 bonds (distance) P-C4' energy: -47.266 flat angles C4'-P-C4' energy: -40.421 flat angles P-C4'-P energy: -32.227 tors. eta vs tors. theta energy: -48.815 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: 4, replica: 8 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -623.449334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.449334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.449334 (E_RNA) where: Base-Base interactions energy: -413.785 where: short stacking energy: -194.806 Base-Backbone interact. energy: -0.565 local terms energy: -209.098868 where: bonds (distance) C4'-P energy: -38.780 bonds (distance) P-C4' energy: -36.790 flat angles C4'-P-C4' energy: -46.853 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -58.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -482.826586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.826586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.826586 (E_RNA) where: Base-Base interactions energy: -299.435 where: short stacking energy: -144.453 Base-Backbone interact. energy: -1.343 local terms energy: -182.048464 where: bonds (distance) C4'-P energy: -33.758 bonds (distance) P-C4' energy: -42.787 flat angles C4'-P-C4' energy: -45.142 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -33.955 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: 6, replica: 5 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -481.832868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.832868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.832868 (E_RNA) where: Base-Base interactions energy: -302.513 where: short stacking energy: -163.826 Base-Backbone interact. energy: -0.748 local terms energy: -178.571234 where: bonds (distance) C4'-P energy: -38.854 bonds (distance) P-C4' energy: -37.553 flat angles C4'-P-C4' energy: -38.512 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -39.697 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: 7, replica: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -490.928050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.928050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.928050 (E_RNA) where: Base-Base interactions energy: -315.026 where: short stacking energy: -153.865 Base-Backbone interact. energy: -1.437 local terms energy: -174.465063 where: bonds (distance) C4'-P energy: -38.627 bonds (distance) P-C4' energy: -42.221 flat angles C4'-P-C4' energy: -41.165 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -29.441 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: 6 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -324.765271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.765271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.765271 (E_RNA) where: Base-Base interactions energy: -174.737 where: short stacking energy: -97.131 Base-Backbone interact. energy: 0.168 local terms energy: -150.196868 where: bonds (distance) C4'-P energy: -42.103 bonds (distance) P-C4' energy: -44.818 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -3.220 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: 9, replica: 1 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -244.639967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.639967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.639967 (E_RNA) where: Base-Base interactions energy: -111.077 where: short stacking energy: -81.082 Base-Backbone interact. energy: 2.456 local terms energy: -136.019645 where: bonds (distance) C4'-P energy: -34.673 bonds (distance) P-C4' energy: -39.272 flat angles C4'-P-C4' energy: -38.666 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -3.090 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: 10, replica: 3 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -209.338332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.338332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.338332 (E_RNA) where: Base-Base interactions energy: -70.544 where: short stacking energy: -65.835 Base-Backbone interact. energy: 2.778 local terms energy: -141.572333 where: bonds (distance) C4'-P energy: -37.733 bonds (distance) P-C4' energy: -46.342 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -4.737 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: 1, replica: 4 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -742.544118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.544118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.544118 (E_RNA) where: Base-Base interactions energy: -502.238 where: short stacking energy: -238.050 Base-Backbone interact. energy: -0.736 local terms energy: -239.569833 where: bonds (distance) C4'-P energy: -35.572 bonds (distance) P-C4' energy: -42.287 flat angles C4'-P-C4' energy: -52.961 flat angles P-C4'-P energy: -40.122 tors. eta vs tors. theta energy: -68.628 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: 2 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -692.508797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.508797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.508797 (E_RNA) where: Base-Base interactions energy: -466.269 where: short stacking energy: -234.560 Base-Backbone interact. energy: -1.114 local terms energy: -225.126149 where: bonds (distance) C4'-P energy: -44.673 bonds (distance) P-C4' energy: -38.493 flat angles C4'-P-C4' energy: -42.983 flat angles P-C4'-P energy: -35.486 tors. eta vs tors. theta energy: -63.490 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: 3, replica: 7 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -630.551027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.551027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.551027 (E_RNA) where: Base-Base interactions energy: -422.349 where: short stacking energy: -187.987 Base-Backbone interact. energy: 0.380 local terms energy: -208.581786 where: bonds (distance) C4'-P energy: -43.700 bonds (distance) P-C4' energy: -37.973 flat angles C4'-P-C4' energy: -42.961 flat angles P-C4'-P energy: -33.840 tors. eta vs tors. theta energy: -50.106 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: 117 Temperature: 1.050000 Total energy: -632.120035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.120035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.120035 (E_RNA) where: Base-Base interactions energy: -405.611 where: short stacking energy: -194.152 Base-Backbone interact. energy: 2.555 local terms energy: -229.064735 where: bonds (distance) C4'-P energy: -39.333 bonds (distance) P-C4' energy: -49.338 flat angles C4'-P-C4' energy: -51.606 flat angles P-C4'-P energy: -30.979 tors. eta vs tors. theta energy: -57.809 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: 10 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -524.689346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.689346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.689346 (E_RNA) where: Base-Base interactions energy: -332.379 where: short stacking energy: -163.813 Base-Backbone interact. energy: -0.503 local terms energy: -191.807390 where: bonds (distance) C4'-P energy: -43.262 bonds (distance) P-C4' energy: -37.006 flat angles C4'-P-C4' energy: -46.694 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -37.991 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: 6, replica: 9 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -495.176978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.176978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.176978 (E_RNA) where: Base-Base interactions energy: -312.014 where: short stacking energy: -147.003 Base-Backbone interact. energy: -0.686 local terms energy: -182.476935 where: bonds (distance) C4'-P energy: -42.597 bonds (distance) P-C4' energy: -44.691 flat angles C4'-P-C4' energy: -39.286 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -33.255 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: 117 Temperature: 1.200000 Total energy: -451.579641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.579641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.579641 (E_RNA) where: Base-Base interactions energy: -275.747 where: short stacking energy: -136.910 Base-Backbone interact. energy: -1.727 local terms energy: -174.106095 where: bonds (distance) C4'-P energy: -45.370 bonds (distance) P-C4' energy: -40.046 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -29.760 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: 8, replica: 1 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -250.201755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.201755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.201755 (E_RNA) where: Base-Base interactions energy: -88.499 where: short stacking energy: -77.308 Base-Backbone interact. energy: 0.708 local terms energy: -162.410712 where: bonds (distance) C4'-P energy: -43.914 bonds (distance) P-C4' energy: -37.557 flat angles C4'-P-C4' energy: -46.814 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -8.645 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: 9, replica: 6 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -270.250603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.250603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.250603 (E_RNA) where: Base-Base interactions energy: -124.026 where: short stacking energy: -92.521 Base-Backbone interact. energy: -1.458 local terms energy: -144.765853 where: bonds (distance) C4'-P energy: -41.796 bonds (distance) P-C4' energy: -38.364 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -13.856 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: 10, replica: 3 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -196.059325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.059325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.059325 (E_RNA) where: Base-Base interactions energy: -65.383 where: short stacking energy: -57.889 Base-Backbone interact. energy: 2.489 local terms energy: -133.165250 where: bonds (distance) C4'-P energy: -37.175 bonds (distance) P-C4' energy: -46.784 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -3.239 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: 1, replica: 4 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -748.313177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.313177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.313177 (E_RNA) where: Base-Base interactions energy: -508.303 where: short stacking energy: -238.518 Base-Backbone interact. energy: -0.408 local terms energy: -239.602690 where: bonds (distance) C4'-P energy: -37.300 bonds (distance) P-C4' energy: -52.120 flat angles C4'-P-C4' energy: -48.743 flat angles P-C4'-P energy: -31.325 tors. eta vs tors. theta energy: -70.114 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: 2 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -667.391314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.391314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.391314 (E_RNA) where: Base-Base interactions energy: -426.572 where: short stacking energy: -220.088 Base-Backbone interact. energy: -0.590 local terms energy: -240.228798 where: bonds (distance) C4'-P energy: -40.250 bonds (distance) P-C4' energy: -48.064 flat angles C4'-P-C4' energy: -51.917 flat angles P-C4'-P energy: -36.705 tors. eta vs tors. theta energy: -63.292 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: 3, replica: 7 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -655.352112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.352112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.352112 (E_RNA) where: Base-Base interactions energy: -412.071 where: short stacking energy: -188.841 Base-Backbone interact. energy: 1.735 local terms energy: -245.016203 where: bonds (distance) C4'-P energy: -50.252 bonds (distance) P-C4' energy: -44.002 flat angles C4'-P-C4' energy: -53.068 flat angles P-C4'-P energy: -40.857 tors. eta vs tors. theta energy: -56.838 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: 118 Temperature: 1.050000 Total energy: -628.186319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.186319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.186319 (E_RNA) where: Base-Base interactions energy: -411.258 where: short stacking energy: -215.478 Base-Backbone interact. energy: -1.236 local terms energy: -215.692409 where: bonds (distance) C4'-P energy: -39.406 bonds (distance) P-C4' energy: -41.487 flat angles C4'-P-C4' energy: -47.075 flat angles P-C4'-P energy: -28.725 tors. eta vs tors. theta energy: -58.998 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: 10 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -526.315945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.315945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.315945 (E_RNA) where: Base-Base interactions energy: -321.235 where: short stacking energy: -155.326 Base-Backbone interact. energy: -0.585 local terms energy: -204.495458 where: bonds (distance) C4'-P energy: -47.697 bonds (distance) P-C4' energy: -42.010 flat angles C4'-P-C4' energy: -46.662 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -43.060 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: 6, replica: 9 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -496.332752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.332752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.332752 (E_RNA) where: Base-Base interactions energy: -324.869 where: short stacking energy: -157.063 Base-Backbone interact. energy: 0.538 local terms energy: -172.002284 where: bonds (distance) C4'-P energy: -33.973 bonds (distance) P-C4' energy: -39.489 flat angles C4'-P-C4' energy: -43.148 flat angles P-C4'-P energy: -30.399 tors. eta vs tors. theta energy: -24.994 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: 5 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -402.651584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.651584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.651584 (E_RNA) where: Base-Base interactions energy: -252.849 where: short stacking energy: -139.594 Base-Backbone interact. energy: -0.868 local terms energy: -148.933911 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -33.639 flat angles C4'-P-C4' energy: -36.289 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -23.770 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: 8, replica: 1 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -243.849044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.849044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.849044 (E_RNA) where: Base-Base interactions energy: -105.983 where: short stacking energy: -96.415 Base-Backbone interact. energy: -1.130 local terms energy: -136.736166 where: bonds (distance) C4'-P energy: -41.716 bonds (distance) P-C4' energy: -50.204 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -1.595 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: 9, replica: 6 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -255.684492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.684492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.684492 (E_RNA) where: Base-Base interactions energy: -108.785 where: short stacking energy: -84.246 Base-Backbone interact. energy: -1.058 local terms energy: -145.842123 where: bonds (distance) C4'-P energy: -43.522 bonds (distance) P-C4' energy: -40.113 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -8.786 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: 3 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -205.779949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.779949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.779949 (E_RNA) where: Base-Base interactions energy: -79.645 where: short stacking energy: -51.375 Base-Backbone interact. energy: -1.142 local terms energy: -124.993151 where: bonds (distance) C4'-P energy: -40.953 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -35.768 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: 1.426 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: 1, replica: 4 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -769.022472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.022472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.022472 (E_RNA) where: Base-Base interactions energy: -506.827 where: short stacking energy: -227.080 Base-Backbone interact. energy: -1.210 local terms energy: -260.984991 where: bonds (distance) C4'-P energy: -48.662 bonds (distance) P-C4' energy: -49.074 flat angles C4'-P-C4' energy: -56.626 flat angles P-C4'-P energy: -37.506 tors. eta vs tors. theta energy: -69.117 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: 7 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -679.375527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.375527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.375527 (E_RNA) where: Base-Base interactions energy: -449.973 where: short stacking energy: -227.454 Base-Backbone interact. energy: -1.873 local terms energy: -227.530113 where: bonds (distance) C4'-P energy: -37.149 bonds (distance) P-C4' energy: -37.769 flat angles C4'-P-C4' energy: -54.547 flat angles P-C4'-P energy: -31.235 tors. eta vs tors. theta energy: -66.830 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: 2 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -652.733391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.733391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.733391 (E_RNA) where: Base-Base interactions energy: -422.492 where: short stacking energy: -212.617 Base-Backbone interact. energy: -1.268 local terms energy: -228.973877 where: bonds (distance) C4'-P energy: -41.303 bonds (distance) P-C4' energy: -44.381 flat angles C4'-P-C4' energy: -47.202 flat angles P-C4'-P energy: -37.755 tors. eta vs tors. theta energy: -58.333 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: 4, replica: 8 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -636.928982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.928982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.928982 (E_RNA) where: Base-Base interactions energy: -420.309 where: short stacking energy: -188.881 Base-Backbone interact. energy: -0.291 local terms energy: -216.329319 where: bonds (distance) C4'-P energy: -41.053 bonds (distance) P-C4' energy: -35.345 flat angles C4'-P-C4' energy: -53.019 flat angles P-C4'-P energy: -34.561 tors. eta vs tors. theta energy: -52.351 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: 5, replica: 10 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -520.613348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.613348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.613348 (E_RNA) where: Base-Base interactions energy: -338.205 where: short stacking energy: -170.341 Base-Backbone interact. energy: 0.629 local terms energy: -183.037259 where: bonds (distance) C4'-P energy: -36.653 bonds (distance) P-C4' energy: -38.774 flat angles C4'-P-C4' energy: -43.800 flat angles P-C4'-P energy: -25.027 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: 6, replica: 9 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -502.518312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.518312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.518312 (E_RNA) where: Base-Base interactions energy: -321.495 where: short stacking energy: -158.347 Base-Backbone interact. energy: -2.030 local terms energy: -178.993041 where: bonds (distance) C4'-P energy: -40.485 bonds (distance) P-C4' energy: -32.829 flat angles C4'-P-C4' energy: -47.430 flat angles P-C4'-P energy: -30.362 tors. eta vs tors. theta energy: -27.887 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: 5 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -366.022115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.022115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.022115 (E_RNA) where: Base-Base interactions energy: -196.713 where: short stacking energy: -108.666 Base-Backbone interact. energy: -1.294 local terms energy: -168.015978 where: bonds (distance) C4'-P energy: -40.927 bonds (distance) P-C4' energy: -43.828 flat angles C4'-P-C4' energy: -37.817 flat angles P-C4'-P energy: -32.980 tors. eta vs tors. theta energy: -12.463 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: 1 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -235.717974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.717974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.717974 (E_RNA) where: Base-Base interactions energy: -95.260 where: short stacking energy: -69.106 Base-Backbone interact. energy: -0.021 local terms energy: -140.437262 where: bonds (distance) C4'-P energy: -40.861 bonds (distance) P-C4' energy: -35.711 flat angles C4'-P-C4' energy: -41.043 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -2.894 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: 9, replica: 6 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -246.521209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.521209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.521209 (E_RNA) where: Base-Base interactions energy: -110.848 where: short stacking energy: -85.791 Base-Backbone interact. energy: -1.107 local terms energy: -134.566398 where: bonds (distance) C4'-P energy: -34.732 bonds (distance) P-C4' energy: -43.693 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -4.406 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: 10, replica: 3 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -216.108652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.108652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.108652 (E_RNA) where: Base-Base interactions energy: -84.829 where: short stacking energy: -80.770 Base-Backbone interact. energy: 2.261 local terms energy: -133.540439 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -43.458 flat angles C4'-P-C4' energy: -38.459 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: 1.647 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: 1, replica: 4 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -756.589607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.589607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.589607 (E_RNA) where: Base-Base interactions energy: -506.086 where: short stacking energy: -249.336 Base-Backbone interact. energy: -1.230 local terms energy: -249.273728 where: bonds (distance) C4'-P energy: -45.610 bonds (distance) P-C4' energy: -46.734 flat angles C4'-P-C4' energy: -52.018 flat angles P-C4'-P energy: -33.700 tors. eta vs tors. theta energy: -71.212 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: 2, replica: 7 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -702.721994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.721994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.721994 (E_RNA) where: Base-Base interactions energy: -469.080 where: short stacking energy: -239.994 Base-Backbone interact. energy: -1.256 local terms energy: -232.385268 where: bonds (distance) C4'-P energy: -41.549 bonds (distance) P-C4' energy: -43.959 flat angles C4'-P-C4' energy: -58.119 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -62.530 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: 3, replica: 2 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -652.520786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.520786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.520786 (E_RNA) where: Base-Base interactions energy: -434.441 where: short stacking energy: -202.375 Base-Backbone interact. energy: -1.708 local terms energy: -216.372522 where: bonds (distance) C4'-P energy: -41.537 bonds (distance) P-C4' energy: -44.470 flat angles C4'-P-C4' energy: -37.864 flat angles P-C4'-P energy: -35.811 tors. eta vs tors. theta energy: -56.691 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: 4, replica: 8 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -618.970892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.970892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.970892 (E_RNA) where: Base-Base interactions energy: -416.044 where: short stacking energy: -189.910 Base-Backbone interact. energy: -1.260 local terms energy: -201.666754 where: bonds (distance) C4'-P energy: -33.350 bonds (distance) P-C4' energy: -40.367 flat angles C4'-P-C4' energy: -45.479 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: -55.390 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: 5, replica: 10 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -540.549477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.549477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.549477 (E_RNA) where: Base-Base interactions energy: -339.650 where: short stacking energy: -171.510 Base-Backbone interact. energy: -1.426 local terms energy: -199.473097 where: bonds (distance) C4'-P energy: -39.906 bonds (distance) P-C4' energy: -50.161 flat angles C4'-P-C4' energy: -39.808 flat angles P-C4'-P energy: -30.670 tors. eta vs tors. theta energy: -38.928 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: 9 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -490.681005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.681005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.681005 (E_RNA) where: Base-Base interactions energy: -314.897 where: short stacking energy: -151.454 Base-Backbone interact. energy: -0.773 local terms energy: -175.010658 where: bonds (distance) C4'-P energy: -39.286 bonds (distance) P-C4' energy: -42.551 flat angles C4'-P-C4' energy: -43.156 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -32.567 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: 7, replica: 5 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -385.278272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.278272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.278272 (E_RNA) where: Base-Base interactions energy: -222.746 where: short stacking energy: -122.657 Base-Backbone interact. energy: 0.433 local terms energy: -162.965439 where: bonds (distance) C4'-P energy: -42.172 bonds (distance) P-C4' energy: -41.235 flat angles C4'-P-C4' energy: -37.380 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -18.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -340.534842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.534842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.534842 (E_RNA) where: Base-Base interactions energy: -187.167 where: short stacking energy: -91.720 Base-Backbone interact. energy: -1.806 local terms energy: -151.561886 where: bonds (distance) C4'-P energy: -44.620 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -48.562 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -8.288 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: 9, replica: 3 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -266.363469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.363469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.363469 (E_RNA) where: Base-Base interactions energy: -126.309 where: short stacking energy: -61.280 Base-Backbone interact. energy: -0.638 local terms energy: -139.416392 where: bonds (distance) C4'-P energy: -39.125 bonds (distance) P-C4' energy: -35.826 flat angles C4'-P-C4' energy: -45.301 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: 6.434 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: 6 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -243.317511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.317511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.317511 (E_RNA) where: Base-Base interactions energy: -92.652 where: short stacking energy: -62.983 Base-Backbone interact. energy: 4.896 local terms energy: -155.561740 where: bonds (distance) C4'-P energy: -37.718 bonds (distance) P-C4' energy: -41.416 flat angles C4'-P-C4' energy: -39.918 flat angles P-C4'-P energy: -28.959 tors. eta vs tors. theta energy: -7.551 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: 1, replica: 4 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -758.756453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.756453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.756453 (E_RNA) where: Base-Base interactions energy: -516.949 where: short stacking energy: -243.485 Base-Backbone interact. energy: -0.315 local terms energy: -241.492759 where: bonds (distance) C4'-P energy: -41.074 bonds (distance) P-C4' energy: -51.117 flat angles C4'-P-C4' energy: -49.265 flat angles P-C4'-P energy: -31.138 tors. eta vs tors. theta energy: -68.899 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: 2, replica: 7 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -680.410873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.410873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.410873 (E_RNA) where: Base-Base interactions energy: -441.307 where: short stacking energy: -209.004 Base-Backbone interact. energy: -1.401 local terms energy: -237.702669 where: bonds (distance) C4'-P energy: -46.948 bonds (distance) P-C4' energy: -43.404 flat angles C4'-P-C4' energy: -44.752 flat angles P-C4'-P energy: -34.186 tors. eta vs tors. theta energy: -68.414 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: 3, replica: 2 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -636.325943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.325943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.325943 (E_RNA) where: Base-Base interactions energy: -413.914 where: short stacking energy: -201.881 Base-Backbone interact. energy: -1.908 local terms energy: -220.503931 where: bonds (distance) C4'-P energy: -44.481 bonds (distance) P-C4' energy: -46.352 flat angles C4'-P-C4' energy: -45.546 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -57.658 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: 8 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -611.097291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.097291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.097291 (E_RNA) where: Base-Base interactions energy: -385.166 where: short stacking energy: -200.142 Base-Backbone interact. energy: 1.190 local terms energy: -227.121322 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -44.636 flat angles C4'-P-C4' energy: -51.405 flat angles P-C4'-P energy: -30.954 tors. eta vs tors. theta energy: -60.143 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: 10 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -509.643560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.643560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.643560 (E_RNA) where: Base-Base interactions energy: -310.757 where: short stacking energy: -153.639 Base-Backbone interact. energy: 1.542 local terms energy: -200.428805 where: bonds (distance) C4'-P energy: -48.810 bonds (distance) P-C4' energy: -44.937 flat angles C4'-P-C4' energy: -45.418 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -37.295 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: 9 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -459.196472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.196472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.196472 (E_RNA) where: Base-Base interactions energy: -280.043 where: short stacking energy: -131.101 Base-Backbone interact. energy: -0.008 local terms energy: -179.145927 where: bonds (distance) C4'-P energy: -41.371 bonds (distance) P-C4' energy: -43.352 flat angles C4'-P-C4' energy: -43.880 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -25.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -376.799341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.799341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.799341 (E_RNA) where: Base-Base interactions energy: -208.650 where: short stacking energy: -97.297 Base-Backbone interact. energy: 1.005 local terms energy: -169.154343 where: bonds (distance) C4'-P energy: -42.610 bonds (distance) P-C4' energy: -41.213 flat angles C4'-P-C4' energy: -37.149 flat angles P-C4'-P energy: -33.052 tors. eta vs tors. theta energy: -15.131 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: 8, replica: 1 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -339.500389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.500389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.500389 (E_RNA) where: Base-Base interactions energy: -183.943 where: short stacking energy: -104.418 Base-Backbone interact. energy: 0.956 local terms energy: -156.513119 where: bonds (distance) C4'-P energy: -34.568 bonds (distance) P-C4' energy: -43.292 flat angles C4'-P-C4' energy: -38.325 flat angles P-C4'-P energy: -29.626 tors. eta vs tors. theta energy: -10.702 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: 9, replica: 3 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -284.191000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.191000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.191000 (E_RNA) where: Base-Base interactions energy: -147.045 where: short stacking energy: -96.927 Base-Backbone interact. energy: -0.872 local terms energy: -136.273344 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -37.641 flat angles C4'-P-C4' energy: -42.286 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -8.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -260.284572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.284572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.284572 (E_RNA) where: Base-Base interactions energy: -131.444 where: short stacking energy: -88.135 Base-Backbone interact. energy: -0.511 local terms energy: -128.328832 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -36.086 flat angles C4'-P-C4' energy: -35.703 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -9.060 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: 4 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -745.833152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.833152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.833152 (E_RNA) where: Base-Base interactions energy: -504.538 where: short stacking energy: -224.242 Base-Backbone interact. energy: -0.374 local terms energy: -240.920620 where: bonds (distance) C4'-P energy: -43.188 bonds (distance) P-C4' energy: -48.342 flat angles C4'-P-C4' energy: -50.175 flat angles P-C4'-P energy: -36.905 tors. eta vs tors. theta energy: -62.310 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: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -686.180544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.180544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.180544 (E_RNA) where: Base-Base interactions energy: -453.004 where: short stacking energy: -244.063 Base-Backbone interact. energy: -0.215 local terms energy: -232.960955 where: bonds (distance) C4'-P energy: -43.151 bonds (distance) P-C4' energy: -47.049 flat angles C4'-P-C4' energy: -47.532 flat angles P-C4'-P energy: -31.127 tors. eta vs tors. theta energy: -64.102 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: 3, replica: 2 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -653.601042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.601042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.601042 (E_RNA) where: Base-Base interactions energy: -432.465 where: short stacking energy: -212.428 Base-Backbone interact. energy: -1.701 local terms energy: -219.435098 where: bonds (distance) C4'-P energy: -40.813 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -46.692 flat angles P-C4'-P energy: -34.145 tors. eta vs tors. theta energy: -53.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -603.881766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.881766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.881766 (E_RNA) where: Base-Base interactions energy: -391.843 where: short stacking energy: -202.615 Base-Backbone interact. energy: -1.278 local terms energy: -210.761354 where: bonds (distance) C4'-P energy: -41.964 bonds (distance) P-C4' energy: -43.385 flat angles C4'-P-C4' energy: -41.881 flat angles P-C4'-P energy: -29.556 tors. eta vs tors. theta energy: -53.975 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: 5, replica: 9 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -468.063419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.063419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.063419 (E_RNA) where: Base-Base interactions energy: -281.479 where: short stacking energy: -141.225 Base-Backbone interact. energy: -0.540 local terms energy: -186.044006 where: bonds (distance) C4'-P energy: -36.787 bonds (distance) P-C4' energy: -46.448 flat angles C4'-P-C4' energy: -37.360 flat angles P-C4'-P energy: -32.220 tors. eta vs tors. theta energy: -33.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -507.984904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.984904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.984904 (E_RNA) where: Base-Base interactions energy: -312.597 where: short stacking energy: -186.608 Base-Backbone interact. energy: -0.766 local terms energy: -194.621409 where: bonds (distance) C4'-P energy: -33.909 bonds (distance) P-C4' energy: -44.866 flat angles C4'-P-C4' energy: -46.173 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -43.555 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: 7, replica: 1 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -368.911173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.911173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.911173 (E_RNA) where: Base-Base interactions energy: -201.000 where: short stacking energy: -114.182 Base-Backbone interact. energy: -2.044 local terms energy: -165.867756 where: bonds (distance) C4'-P energy: -47.592 bonds (distance) P-C4' energy: -43.385 flat angles C4'-P-C4' energy: -38.781 flat angles P-C4'-P energy: -27.692 tors. eta vs tors. theta energy: -8.418 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: 5 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -346.454112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.454112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.454112 (E_RNA) where: Base-Base interactions energy: -177.781 where: short stacking energy: -112.823 Base-Backbone interact. energy: -0.469 local terms energy: -168.204317 where: bonds (distance) C4'-P energy: -47.413 bonds (distance) P-C4' energy: -35.128 flat angles C4'-P-C4' energy: -42.411 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -25.493 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: 9, replica: 6 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -266.560109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.560109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.560109 (E_RNA) where: Base-Base interactions energy: -118.133 where: short stacking energy: -67.560 Base-Backbone interact. energy: 2.782 local terms energy: -151.208902 where: bonds (distance) C4'-P energy: -46.501 bonds (distance) P-C4' energy: -46.135 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -5.335 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: 10, replica: 3 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -250.947703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.947703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.947703 (E_RNA) where: Base-Base interactions energy: -137.808 where: short stacking energy: -78.962 Base-Backbone interact. energy: -0.930 local terms energy: -112.209516 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -49.596 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: 0.128 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: 1, replica: 4 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -755.101224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.101224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.101224 (E_RNA) where: Base-Base interactions energy: -524.458 where: short stacking energy: -236.661 Base-Backbone interact. energy: -0.748 local terms energy: -229.895880 where: bonds (distance) C4'-P energy: -34.636 bonds (distance) P-C4' energy: -42.244 flat angles C4'-P-C4' energy: -51.024 flat angles P-C4'-P energy: -32.473 tors. eta vs tors. theta energy: -69.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -683.988837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.988837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.988837 (E_RNA) where: Base-Base interactions energy: -447.578 where: short stacking energy: -229.727 Base-Backbone interact. energy: -1.370 local terms energy: -235.041123 where: bonds (distance) C4'-P energy: -38.670 bonds (distance) P-C4' energy: -42.557 flat angles C4'-P-C4' energy: -51.862 flat angles P-C4'-P energy: -32.201 tors. eta vs tors. theta energy: -69.751 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: 2 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -651.979265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.979265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.979265 (E_RNA) where: Base-Base interactions energy: -420.129 where: short stacking energy: -215.829 Base-Backbone interact. energy: -1.320 local terms energy: -230.530831 where: bonds (distance) C4'-P energy: -43.559 bonds (distance) P-C4' energy: -46.246 flat angles C4'-P-C4' energy: -45.667 flat angles P-C4'-P energy: -33.176 tors. eta vs tors. theta energy: -61.882 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: 8 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -596.645700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.645700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.645700 (E_RNA) where: Base-Base interactions energy: -368.897 where: short stacking energy: -193.191 Base-Backbone interact. energy: -0.187 local terms energy: -227.561556 where: bonds (distance) C4'-P energy: -40.400 bonds (distance) P-C4' energy: -45.477 flat angles C4'-P-C4' energy: -55.489 flat angles P-C4'-P energy: -33.592 tors. eta vs tors. theta energy: -52.604 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: 5, replica: 9 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -499.465108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.465108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.465108 (E_RNA) where: Base-Base interactions energy: -313.106 where: short stacking energy: -157.286 Base-Backbone interact. energy: -1.495 local terms energy: -184.864637 where: bonds (distance) C4'-P energy: -39.390 bonds (distance) P-C4' energy: -39.422 flat angles C4'-P-C4' energy: -35.634 flat angles P-C4'-P energy: -32.796 tors. eta vs tors. theta energy: -37.623 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: 6, replica: 10 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -490.436709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.436709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.436709 (E_RNA) where: Base-Base interactions energy: -294.465 where: short stacking energy: -150.216 Base-Backbone interact. energy: -0.696 local terms energy: -195.275511 where: bonds (distance) C4'-P energy: -33.092 bonds (distance) P-C4' energy: -50.457 flat angles C4'-P-C4' energy: -44.311 flat angles P-C4'-P energy: -27.790 tors. eta vs tors. theta energy: -39.626 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: 7, replica: 1 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -384.925522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.925522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.925522 (E_RNA) where: Base-Base interactions energy: -219.582 where: short stacking energy: -127.306 Base-Backbone interact. energy: -0.713 local terms energy: -164.630600 where: bonds (distance) C4'-P energy: -31.804 bonds (distance) P-C4' energy: -44.739 flat angles C4'-P-C4' energy: -45.392 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -15.556 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: 8, replica: 5 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -362.605068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.605068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.605068 (E_RNA) where: Base-Base interactions energy: -206.756 where: short stacking energy: -131.499 Base-Backbone interact. energy: -0.241 local terms energy: -155.607691 where: bonds (distance) C4'-P energy: -40.474 bonds (distance) P-C4' energy: -39.258 flat angles C4'-P-C4' energy: -34.924 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -16.791 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: 6 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -277.570265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.570265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.570265 (E_RNA) where: Base-Base interactions energy: -130.185 where: short stacking energy: -85.221 Base-Backbone interact. energy: -0.624 local terms energy: -146.761285 where: bonds (distance) C4'-P energy: -41.579 bonds (distance) P-C4' energy: -40.028 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -14.281 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: 10, replica: 3 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -255.788613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.788613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.788613 (E_RNA) where: Base-Base interactions energy: -127.167 where: short stacking energy: -79.693 Base-Backbone interact. energy: 2.737 local terms energy: -131.359395 where: bonds (distance) C4'-P energy: -44.134 bonds (distance) P-C4' energy: -32.325 flat angles C4'-P-C4' energy: -35.477 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -2.294 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: 4 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -773.102259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.102259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.102259 (E_RNA) where: Base-Base interactions energy: -515.083 where: short stacking energy: -245.198 Base-Backbone interact. energy: -1.336 local terms energy: -256.683422 where: bonds (distance) C4'-P energy: -47.978 bonds (distance) P-C4' energy: -42.716 flat angles C4'-P-C4' energy: -56.229 flat angles P-C4'-P energy: -43.368 tors. eta vs tors. theta energy: -66.392 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: 7 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -664.568116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.568116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.568116 (E_RNA) where: Base-Base interactions energy: -429.483 where: short stacking energy: -210.320 Base-Backbone interact. energy: -0.449 local terms energy: -234.636254 where: bonds (distance) C4'-P energy: -40.814 bonds (distance) P-C4' energy: -48.149 flat angles C4'-P-C4' energy: -48.715 flat angles P-C4'-P energy: -34.631 tors. eta vs tors. theta energy: -62.327 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: 3, replica: 2 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -630.972698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.972698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.972698 (E_RNA) where: Base-Base interactions energy: -406.786 where: short stacking energy: -206.392 Base-Backbone interact. energy: -3.564 local terms energy: -220.622937 where: bonds (distance) C4'-P energy: -43.951 bonds (distance) P-C4' energy: -48.915 flat angles C4'-P-C4' energy: -45.912 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -56.154 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: 124 Temperature: 1.050000 Total energy: -599.650492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.650492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.650492 (E_RNA) where: Base-Base interactions energy: -381.068 where: short stacking energy: -179.859 Base-Backbone interact. energy: -0.198 local terms energy: -218.384753 where: bonds (distance) C4'-P energy: -47.739 bonds (distance) P-C4' energy: -42.909 flat angles C4'-P-C4' energy: -45.421 flat angles P-C4'-P energy: -37.851 tors. eta vs tors. theta energy: -44.464 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: 5, replica: 9 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -534.313627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.313627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.313627 (E_RNA) where: Base-Base interactions energy: -335.354 where: short stacking energy: -174.613 Base-Backbone interact. energy: -0.394 local terms energy: -198.565927 where: bonds (distance) C4'-P energy: -36.567 bonds (distance) P-C4' energy: -39.765 flat angles C4'-P-C4' energy: -45.093 flat angles P-C4'-P energy: -28.845 tors. eta vs tors. theta energy: -48.296 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: 10 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -457.554065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.554065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.554065 (E_RNA) where: Base-Base interactions energy: -275.351 where: short stacking energy: -150.438 Base-Backbone interact. energy: 0.984 local terms energy: -183.187441 where: bonds (distance) C4'-P energy: -37.149 bonds (distance) P-C4' energy: -35.707 flat angles C4'-P-C4' energy: -36.397 flat angles P-C4'-P energy: -35.002 tors. eta vs tors. theta energy: -38.933 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: 7, replica: 1 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -401.358624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.358624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.358624 (E_RNA) where: Base-Base interactions energy: -232.541 where: short stacking energy: -121.483 Base-Backbone interact. energy: -0.806 local terms energy: -168.011359 where: bonds (distance) C4'-P energy: -43.392 bonds (distance) P-C4' energy: -40.900 flat angles C4'-P-C4' energy: -39.926 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -21.273 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: 124 Temperature: 1.250000 Total energy: -331.703162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.703162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.703162 (E_RNA) where: Base-Base interactions energy: -182.195 where: short stacking energy: -105.077 Base-Backbone interact. energy: -1.615 local terms energy: -147.893035 where: bonds (distance) C4'-P energy: -43.049 bonds (distance) P-C4' energy: -32.250 flat angles C4'-P-C4' energy: -37.042 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -8.624 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: 9, replica: 6 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -268.750102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.750102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.750102 (E_RNA) where: Base-Base interactions energy: -118.078 where: short stacking energy: -77.544 Base-Backbone interact. energy: -0.631 local terms energy: -150.041893 where: bonds (distance) C4'-P energy: -33.950 bonds (distance) P-C4' energy: -46.145 flat angles C4'-P-C4' energy: -43.253 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -5.939 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: 10, replica: 3 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -278.999136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.999136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.999136 (E_RNA) where: Base-Base interactions energy: -145.576 where: short stacking energy: -93.042 Base-Backbone interact. energy: -1.297 local terms energy: -132.125503 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -42.482 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -11.188 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: 4 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -754.999659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.999659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.999659 (E_RNA) where: Base-Base interactions energy: -509.050 where: short stacking energy: -235.881 Base-Backbone interact. energy: 2.023 local terms energy: -247.971995 where: bonds (distance) C4'-P energy: -44.444 bonds (distance) P-C4' energy: -48.874 flat angles C4'-P-C4' energy: -51.807 flat angles P-C4'-P energy: -33.702 tors. eta vs tors. theta energy: -69.144 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: 2, replica: 7 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -645.662677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.662677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.662677 (E_RNA) where: Base-Base interactions energy: -429.302 where: short stacking energy: -199.927 Base-Backbone interact. energy: -2.244 local terms energy: -214.116622 where: bonds (distance) C4'-P energy: -48.625 bonds (distance) P-C4' energy: -36.370 flat angles C4'-P-C4' energy: -39.689 flat angles P-C4'-P energy: -32.283 tors. eta vs tors. theta energy: -57.149 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: 3, replica: 2 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -637.134765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.134765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.134765 (E_RNA) where: Base-Base interactions energy: -414.451 where: short stacking energy: -210.760 Base-Backbone interact. energy: -1.140 local terms energy: -221.543622 where: bonds (distance) C4'-P energy: -39.491 bonds (distance) P-C4' energy: -46.415 flat angles C4'-P-C4' energy: -46.138 flat angles P-C4'-P energy: -35.236 tors. eta vs tors. theta energy: -54.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -614.471118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.471118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.471118 (E_RNA) where: Base-Base interactions energy: -398.955 where: short stacking energy: -182.692 Base-Backbone interact. energy: -0.666 local terms energy: -214.849694 where: bonds (distance) C4'-P energy: -39.619 bonds (distance) P-C4' energy: -50.868 flat angles C4'-P-C4' energy: -41.846 flat angles P-C4'-P energy: -36.231 tors. eta vs tors. theta energy: -46.286 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: 9 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -542.283857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.283857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.283857 (E_RNA) where: Base-Base interactions energy: -347.207 where: short stacking energy: -183.852 Base-Backbone interact. energy: 0.977 local terms energy: -196.054142 where: bonds (distance) C4'-P energy: -39.839 bonds (distance) P-C4' energy: -35.550 flat angles C4'-P-C4' energy: -43.938 flat angles P-C4'-P energy: -30.093 tors. eta vs tors. theta energy: -46.634 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: 6, replica: 10 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -466.934790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.934790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.934790 (E_RNA) where: Base-Base interactions energy: -292.795 where: short stacking energy: -129.188 Base-Backbone interact. energy: -2.714 local terms energy: -171.426415 where: bonds (distance) C4'-P energy: -41.801 bonds (distance) P-C4' energy: -40.428 flat angles C4'-P-C4' energy: -46.024 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -28.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -340.900816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.900816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.900816 (E_RNA) where: Base-Base interactions energy: -185.726 where: short stacking energy: -107.717 Base-Backbone interact. energy: -1.175 local terms energy: -154.000574 where: bonds (distance) C4'-P energy: -43.226 bonds (distance) P-C4' energy: -38.313 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -14.569 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: 8, replica: 5 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -307.847243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.847243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.847243 (E_RNA) where: Base-Base interactions energy: -160.396 where: short stacking energy: -97.082 Base-Backbone interact. energy: -1.563 local terms energy: -145.888334 where: bonds (distance) C4'-P energy: -35.894 bonds (distance) P-C4' energy: -40.194 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -15.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -276.718243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.718243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.718243 (E_RNA) where: Base-Base interactions energy: -126.596 where: short stacking energy: -81.883 Base-Backbone interact. energy: -0.503 local terms energy: -149.619379 where: bonds (distance) C4'-P energy: -35.070 bonds (distance) P-C4' energy: -43.693 flat angles C4'-P-C4' energy: -37.210 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -10.237 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: 10, replica: 3 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -278.886060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.886060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.886060 (E_RNA) where: Base-Base interactions energy: -149.385 where: short stacking energy: -90.788 Base-Backbone interact. energy: 0.320 local terms energy: -129.820992 where: bonds (distance) C4'-P energy: -39.083 bonds (distance) P-C4' energy: -38.695 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: 3.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -768.862945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.862945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.862945 (E_RNA) where: Base-Base interactions energy: -509.631 where: short stacking energy: -246.269 Base-Backbone interact. energy: -0.165 local terms energy: -259.066421 where: bonds (distance) C4'-P energy: -44.735 bonds (distance) P-C4' energy: -52.985 flat angles C4'-P-C4' energy: -56.150 flat angles P-C4'-P energy: -34.522 tors. eta vs tors. theta energy: -70.675 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: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -655.117457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.117457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.117457 (E_RNA) where: Base-Base interactions energy: -424.289 where: short stacking energy: -194.815 Base-Backbone interact. energy: -1.141 local terms energy: -229.687939 where: bonds (distance) C4'-P energy: -45.362 bonds (distance) P-C4' energy: -42.361 flat angles C4'-P-C4' energy: -47.936 flat angles P-C4'-P energy: -34.514 tors. eta vs tors. theta energy: -59.514 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: 3, replica: 2 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -640.267680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.267680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.267680 (E_RNA) where: Base-Base interactions energy: -414.298 where: short stacking energy: -213.588 Base-Backbone interact. energy: -1.979 local terms energy: -223.990563 where: bonds (distance) C4'-P energy: -43.156 bonds (distance) P-C4' energy: -47.010 flat angles C4'-P-C4' energy: -37.118 flat angles P-C4'-P energy: -31.377 tors. eta vs tors. theta energy: -65.330 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: 126 Temperature: 1.050000 Total energy: -605.358095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.358095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.358095 (E_RNA) where: Base-Base interactions energy: -388.477 where: short stacking energy: -193.777 Base-Backbone interact. energy: -2.669 local terms energy: -214.212018 where: bonds (distance) C4'-P energy: -39.357 bonds (distance) P-C4' energy: -44.087 flat angles C4'-P-C4' energy: -47.795 flat angles P-C4'-P energy: -30.322 tors. eta vs tors. theta energy: -52.651 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: 5, replica: 9 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -518.041408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.041408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.041408 (E_RNA) where: Base-Base interactions energy: -320.401 where: short stacking energy: -171.432 Base-Backbone interact. energy: -0.811 local terms energy: -196.829726 where: bonds (distance) C4'-P energy: -38.398 bonds (distance) P-C4' energy: -46.009 flat angles C4'-P-C4' energy: -35.958 flat angles P-C4'-P energy: -29.933 tors. eta vs tors. theta energy: -46.533 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: 6, replica: 10 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -466.890814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.890814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.890814 (E_RNA) where: Base-Base interactions energy: -281.482 where: short stacking energy: -133.908 Base-Backbone interact. energy: 0.329 local terms energy: -185.738182 where: bonds (distance) C4'-P energy: -38.515 bonds (distance) P-C4' energy: -46.620 flat angles C4'-P-C4' energy: -43.166 flat angles P-C4'-P energy: -33.295 tors. eta vs tors. theta energy: -24.142 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: 1 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -330.196065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.196065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.196065 (E_RNA) where: Base-Base interactions energy: -176.314 where: short stacking energy: -99.037 Base-Backbone interact. energy: -0.684 local terms energy: -153.198509 where: bonds (distance) C4'-P energy: -36.098 bonds (distance) P-C4' energy: -45.713 flat angles C4'-P-C4' energy: -34.701 flat angles P-C4'-P energy: -25.561 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: 8, replica: 5 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -286.488132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.488132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.488132 (E_RNA) where: Base-Base interactions energy: -149.979 where: short stacking energy: -105.211 Base-Backbone interact. energy: 1.864 local terms energy: -138.373318 where: bonds (distance) C4'-P energy: -37.197 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -39.150 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -6.569 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: 6 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -321.989107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.989107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.989107 (E_RNA) where: Base-Base interactions energy: -171.011 where: short stacking energy: -92.513 Base-Backbone interact. energy: 0.374 local terms energy: -151.351678 where: bonds (distance) C4'-P energy: -42.522 bonds (distance) P-C4' energy: -42.364 flat angles C4'-P-C4' energy: -40.774 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: 1.254 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: 3 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -280.216164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.216164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.216164 (E_RNA) where: Base-Base interactions energy: -133.138 where: short stacking energy: -66.455 Base-Backbone interact. energy: -2.712 local terms energy: -144.366548 where: bonds (distance) C4'-P energy: -35.251 bonds (distance) P-C4' energy: -51.517 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -0.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -765.171797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.171797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.171797 (E_RNA) where: Base-Base interactions energy: -503.505 where: short stacking energy: -235.839 Base-Backbone interact. energy: -1.645 local terms energy: -260.022472 where: bonds (distance) C4'-P energy: -42.260 bonds (distance) P-C4' energy: -52.548 flat angles C4'-P-C4' energy: -56.726 flat angles P-C4'-P energy: -33.440 tors. eta vs tors. theta energy: -75.049 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: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -670.322744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.322744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.322744 (E_RNA) where: Base-Base interactions energy: -444.542 where: short stacking energy: -212.952 Base-Backbone interact. energy: -1.233 local terms energy: -224.547962 where: bonds (distance) C4'-P energy: -40.149 bonds (distance) P-C4' energy: -44.999 flat angles C4'-P-C4' energy: -47.541 flat angles P-C4'-P energy: -32.729 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: 3, replica: 2 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -620.340534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.340534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.340534 (E_RNA) where: Base-Base interactions energy: -398.023 where: short stacking energy: -190.283 Base-Backbone interact. energy: -2.592 local terms energy: -219.724800 where: bonds (distance) C4'-P energy: -46.355 bonds (distance) P-C4' energy: -45.772 flat angles C4'-P-C4' energy: -46.824 flat angles P-C4'-P energy: -35.334 tors. eta vs tors. theta energy: -45.440 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: 4, replica: 8 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -574.146356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.146356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.146356 (E_RNA) where: Base-Base interactions energy: -375.701 where: short stacking energy: -172.769 Base-Backbone interact. energy: 0.656 local terms energy: -199.101467 where: bonds (distance) C4'-P energy: -36.820 bonds (distance) P-C4' energy: -40.364 flat angles C4'-P-C4' energy: -46.788 flat angles P-C4'-P energy: -31.050 tors. eta vs tors. theta energy: -44.080 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: 9 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -530.690846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.690846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.690846 (E_RNA) where: Base-Base interactions energy: -329.256 where: short stacking energy: -154.187 Base-Backbone interact. energy: 0.510 local terms energy: -201.945088 where: bonds (distance) C4'-P energy: -40.932 bonds (distance) P-C4' energy: -37.984 flat angles C4'-P-C4' energy: -44.574 flat angles P-C4'-P energy: -36.691 tors. eta vs tors. theta energy: -41.765 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: 6, replica: 10 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -459.385682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.385682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.385682 (E_RNA) where: Base-Base interactions energy: -271.092 where: short stacking energy: -164.398 Base-Backbone interact. energy: -0.515 local terms energy: -187.778627 where: bonds (distance) C4'-P energy: -31.508 bonds (distance) P-C4' energy: -41.800 flat angles C4'-P-C4' energy: -49.304 flat angles P-C4'-P energy: -29.132 tors. eta vs tors. theta energy: -36.035 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: 1 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -327.786637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.786637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.786637 (E_RNA) where: Base-Base interactions energy: -178.839 where: short stacking energy: -108.770 Base-Backbone interact. energy: 0.103 local terms energy: -149.050455 where: bonds (distance) C4'-P energy: -40.131 bonds (distance) P-C4' energy: -43.414 flat angles C4'-P-C4' energy: -38.208 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -3.760 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: 8, replica: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -332.033331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.033331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.033331 (E_RNA) where: Base-Base interactions energy: -178.798 where: short stacking energy: -113.601 Base-Backbone interact. energy: -0.032 local terms energy: -153.203779 where: bonds (distance) C4'-P energy: -32.662 bonds (distance) P-C4' energy: -40.023 flat angles C4'-P-C4' energy: -42.507 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -10.872 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: 9, replica: 5 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -271.242275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.242275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.242275 (E_RNA) where: Base-Base interactions energy: -153.200 where: short stacking energy: -87.003 Base-Backbone interact. energy: -0.262 local terms energy: -117.780589 where: bonds (distance) C4'-P energy: -32.530 bonds (distance) P-C4' energy: -39.938 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -5.083 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: 3 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -268.081754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.081754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.081754 (E_RNA) where: Base-Base interactions energy: -135.045 where: short stacking energy: -80.233 Base-Backbone interact. energy: -3.000 local terms energy: -130.037550 where: bonds (distance) C4'-P energy: -40.185 bonds (distance) P-C4' energy: -47.072 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -1.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -756.054526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.054526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.054526 (E_RNA) where: Base-Base interactions energy: -504.032 where: short stacking energy: -238.102 Base-Backbone interact. energy: -2.074 local terms energy: -249.947853 where: bonds (distance) C4'-P energy: -36.715 bonds (distance) P-C4' energy: -52.136 flat angles C4'-P-C4' energy: -52.962 flat angles P-C4'-P energy: -37.293 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: 2, replica: 7 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -669.070728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.070728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.070728 (E_RNA) where: Base-Base interactions energy: -425.023 where: short stacking energy: -213.121 Base-Backbone interact. energy: -1.645 local terms energy: -242.402374 where: bonds (distance) C4'-P energy: -43.287 bonds (distance) P-C4' energy: -52.343 flat angles C4'-P-C4' energy: -47.312 flat angles P-C4'-P energy: -36.251 tors. eta vs tors. theta energy: -63.209 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: 2 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -626.265198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.265198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.265198 (E_RNA) where: Base-Base interactions energy: -399.382 where: short stacking energy: -212.100 Base-Backbone interact. energy: -0.719 local terms energy: -226.164285 where: bonds (distance) C4'-P energy: -37.374 bonds (distance) P-C4' energy: -47.636 flat angles C4'-P-C4' energy: -51.660 flat angles P-C4'-P energy: -33.027 tors. eta vs tors. theta energy: -56.468 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: 128 Temperature: 1.050000 Total energy: -576.306593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.306593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.306593 (E_RNA) where: Base-Base interactions energy: -366.480 where: short stacking energy: -182.884 Base-Backbone interact. energy: -1.175 local terms energy: -208.651427 where: bonds (distance) C4'-P energy: -40.258 bonds (distance) P-C4' energy: -42.084 flat angles C4'-P-C4' energy: -50.639 flat angles P-C4'-P energy: -32.494 tors. eta vs tors. theta energy: -43.177 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: 5, replica: 9 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -539.306555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.306555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.306555 (E_RNA) where: Base-Base interactions energy: -334.191 where: short stacking energy: -187.402 Base-Backbone interact. energy: -1.975 local terms energy: -203.140795 where: bonds (distance) C4'-P energy: -36.155 bonds (distance) P-C4' energy: -46.974 flat angles C4'-P-C4' energy: -45.066 flat angles P-C4'-P energy: -31.996 tors. eta vs tors. theta energy: -42.950 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: 6, replica: 10 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -467.904301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.904301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.904301 (E_RNA) where: Base-Base interactions energy: -279.500 where: short stacking energy: -142.706 Base-Backbone interact. energy: 0.911 local terms energy: -189.315713 where: bonds (distance) C4'-P energy: -40.612 bonds (distance) P-C4' energy: -48.289 flat angles C4'-P-C4' energy: -46.624 flat angles P-C4'-P energy: -27.946 tors. eta vs tors. theta energy: -25.844 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: 1 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -410.349087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.349087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.349087 (E_RNA) where: Base-Base interactions energy: -240.463 where: short stacking energy: -110.494 Base-Backbone interact. energy: 0.566 local terms energy: -170.452007 where: bonds (distance) C4'-P energy: -36.805 bonds (distance) P-C4' energy: -42.032 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -36.169 tors. eta vs tors. theta energy: -21.793 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: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -313.269338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.269338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.269338 (E_RNA) where: Base-Base interactions energy: -172.107 where: short stacking energy: -97.502 Base-Backbone interact. energy: -2.602 local terms energy: -138.560087 where: bonds (distance) C4'-P energy: -34.421 bonds (distance) P-C4' energy: -32.947 flat angles C4'-P-C4' energy: -43.425 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -6.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -289.795714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.795714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.795714 (E_RNA) where: Base-Base interactions energy: -142.297 where: short stacking energy: -78.370 Base-Backbone interact. energy: -0.895 local terms energy: -146.603902 where: bonds (distance) C4'-P energy: -35.935 bonds (distance) P-C4' energy: -34.500 flat angles C4'-P-C4' energy: -42.859 flat angles P-C4'-P energy: -28.764 tors. eta vs tors. theta energy: -4.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -204.670191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.670191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.670191 (E_RNA) where: Base-Base interactions energy: -78.848 where: short stacking energy: -71.497 Base-Backbone interact. energy: -1.657 local terms energy: -124.165345 where: bonds (distance) C4'-P energy: -39.210 bonds (distance) P-C4' energy: -36.942 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: 1.354 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: 1, replica: 4 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -756.029648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.029648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.029648 (E_RNA) where: Base-Base interactions energy: -509.782 where: short stacking energy: -233.215 Base-Backbone interact. energy: -0.730 local terms energy: -245.517754 where: bonds (distance) C4'-P energy: -49.756 bonds (distance) P-C4' energy: -42.227 flat angles C4'-P-C4' energy: -53.332 flat angles P-C4'-P energy: -35.587 tors. eta vs tors. theta energy: -64.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -686.706166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.706166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.706166 (E_RNA) where: Base-Base interactions energy: -457.851 where: short stacking energy: -228.612 Base-Backbone interact. energy: -0.073 local terms energy: -228.781998 where: bonds (distance) C4'-P energy: -43.012 bonds (distance) P-C4' energy: -41.206 flat angles C4'-P-C4' energy: -48.130 flat angles P-C4'-P energy: -30.446 tors. eta vs tors. theta energy: -65.988 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: 3, replica: 2 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -611.300979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.300979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.300979 (E_RNA) where: Base-Base interactions energy: -398.067 where: short stacking energy: -202.879 Base-Backbone interact. energy: -0.645 local terms energy: -212.588981 where: bonds (distance) C4'-P energy: -34.284 bonds (distance) P-C4' energy: -47.265 flat angles C4'-P-C4' energy: -43.157 flat angles P-C4'-P energy: -31.600 tors. eta vs tors. theta energy: -56.283 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: 9 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -531.421652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.421652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.421652 (E_RNA) where: Base-Base interactions energy: -330.913 where: short stacking energy: -184.016 Base-Backbone interact. energy: -0.760 local terms energy: -199.748444 where: bonds (distance) C4'-P energy: -48.053 bonds (distance) P-C4' energy: -38.477 flat angles C4'-P-C4' energy: -46.906 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -41.229 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: 8 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -567.898245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.898245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.898245 (E_RNA) where: Base-Base interactions energy: -357.522 where: short stacking energy: -185.228 Base-Backbone interact. energy: -0.362 local terms energy: -210.014519 where: bonds (distance) C4'-P energy: -37.193 bonds (distance) P-C4' energy: -34.496 flat angles C4'-P-C4' energy: -49.727 flat angles P-C4'-P energy: -39.315 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -475.008593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.008593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.008593 (E_RNA) where: Base-Base interactions energy: -294.152 where: short stacking energy: -148.702 Base-Backbone interact. energy: 1.840 local terms energy: -182.697250 where: bonds (distance) C4'-P energy: -36.343 bonds (distance) P-C4' energy: -43.154 flat angles C4'-P-C4' energy: -42.157 flat angles P-C4'-P energy: -29.703 tors. eta vs tors. theta energy: -31.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -388.282873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.282873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.282873 (E_RNA) where: Base-Base interactions energy: -227.442 where: short stacking energy: -111.256 Base-Backbone interact. energy: 0.382 local terms energy: -161.223319 where: bonds (distance) C4'-P energy: -40.838 bonds (distance) P-C4' energy: -38.682 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -31.811 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: 8, replica: 6 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -284.765121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.765121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.765121 (E_RNA) where: Base-Base interactions energy: -141.858 where: short stacking energy: -89.935 Base-Backbone interact. energy: 0.791 local terms energy: -143.698330 where: bonds (distance) C4'-P energy: -42.131 bonds (distance) P-C4' energy: -44.898 flat angles C4'-P-C4' energy: -35.203 flat angles P-C4'-P energy: -7.100 tors. eta vs tors. theta energy: -14.366 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: 9, replica: 3 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -289.164861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.164861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.164861 (E_RNA) where: Base-Base interactions energy: -146.122 where: short stacking energy: -94.914 Base-Backbone interact. energy: -0.132 local terms energy: -142.911667 where: bonds (distance) C4'-P energy: -44.409 bonds (distance) P-C4' energy: -35.138 flat angles C4'-P-C4' energy: -41.051 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -6.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -207.345921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.345921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.345921 (E_RNA) where: Base-Base interactions energy: -82.790 where: short stacking energy: -75.946 Base-Backbone interact. energy: -2.207 local terms energy: -122.349313 where: bonds (distance) C4'-P energy: -37.332 bonds (distance) P-C4' energy: -40.426 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -10.439 tors. eta vs tors. theta energy: -2.546 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: 1, replica: 4 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -795.822133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.822133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.822133 (E_RNA) where: Base-Base interactions energy: -535.377 where: short stacking energy: -242.228 Base-Backbone interact. energy: -1.274 local terms energy: -259.171685 where: bonds (distance) C4'-P energy: -50.861 bonds (distance) P-C4' energy: -49.354 flat angles C4'-P-C4' energy: -50.384 flat angles P-C4'-P energy: -37.108 tors. eta vs tors. theta energy: -71.465 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: 2, replica: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -688.447827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.447827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.447827 (E_RNA) where: Base-Base interactions energy: -453.889 where: short stacking energy: -212.552 Base-Backbone interact. energy: -2.117 local terms energy: -232.441917 where: bonds (distance) C4'-P energy: -46.258 bonds (distance) P-C4' energy: -48.036 flat angles C4'-P-C4' energy: -48.752 flat angles P-C4'-P energy: -32.232 tors. eta vs tors. theta energy: -57.165 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: 3, replica: 2 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -614.844921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.844921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.844921 (E_RNA) where: Base-Base interactions energy: -389.154 where: short stacking energy: -191.386 Base-Backbone interact. energy: -1.631 local terms energy: -224.060313 where: bonds (distance) C4'-P energy: -48.461 bonds (distance) P-C4' energy: -42.188 flat angles C4'-P-C4' energy: -50.246 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -57.011 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: 9 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -547.588403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.588403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.588403 (E_RNA) where: Base-Base interactions energy: -329.848 where: short stacking energy: -183.392 Base-Backbone interact. energy: -0.313 local terms energy: -217.427511 where: bonds (distance) C4'-P energy: -50.848 bonds (distance) P-C4' energy: -42.338 flat angles C4'-P-C4' energy: -44.111 flat angles P-C4'-P energy: -36.676 tors. eta vs tors. theta energy: -43.455 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: 5, replica: 8 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -549.421532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.421532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.421532 (E_RNA) where: Base-Base interactions energy: -347.207 where: short stacking energy: -171.815 Base-Backbone interact. energy: -0.093 local terms energy: -202.121431 where: bonds (distance) C4'-P energy: -44.995 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -46.363 flat angles P-C4'-P energy: -35.166 tors. eta vs tors. theta energy: -47.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -481.072499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.072499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.072499 (E_RNA) where: Base-Base interactions energy: -294.238 where: short stacking energy: -162.086 Base-Backbone interact. energy: -0.803 local terms energy: -186.032193 where: bonds (distance) C4'-P energy: -43.692 bonds (distance) P-C4' energy: -39.924 flat angles C4'-P-C4' energy: -44.142 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -36.420 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: 1 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -390.920002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.920002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.920002 (E_RNA) where: Base-Base interactions energy: -229.447 where: short stacking energy: -116.632 Base-Backbone interact. energy: -0.031 local terms energy: -161.441863 where: bonds (distance) C4'-P energy: -33.092 bonds (distance) P-C4' energy: -39.054 flat angles C4'-P-C4' energy: -36.434 flat angles P-C4'-P energy: -32.002 tors. eta vs tors. theta energy: -20.860 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: 8, replica: 6 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -294.459963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.459963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.459963 (E_RNA) where: Base-Base interactions energy: -152.781 where: short stacking energy: -84.692 Base-Backbone interact. energy: 2.105 local terms energy: -143.783717 where: bonds (distance) C4'-P energy: -41.012 bonds (distance) P-C4' energy: -45.666 flat angles C4'-P-C4' energy: -36.527 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: 4.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -295.374082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.374082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.374082 (E_RNA) where: Base-Base interactions energy: -148.767 where: short stacking energy: -81.729 Base-Backbone interact. energy: -0.893 local terms energy: -145.714468 where: bonds (distance) C4'-P energy: -34.885 bonds (distance) P-C4' energy: -32.153 flat angles C4'-P-C4' energy: -35.428 flat angles P-C4'-P energy: -38.860 tors. eta vs tors. theta energy: -4.388 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: 5 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -224.249424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.249424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.249424 (E_RNA) where: Base-Base interactions energy: -83.075 where: short stacking energy: -79.956 Base-Backbone interact. energy: -0.604 local terms energy: -140.569879 where: bonds (distance) C4'-P energy: -37.181 bonds (distance) P-C4' energy: -41.469 flat angles C4'-P-C4' energy: -36.899 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: 0.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -769.130421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.130421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.130421 (E_RNA) where: Base-Base interactions energy: -510.976 where: short stacking energy: -239.984 Base-Backbone interact. energy: -0.808 local terms energy: -257.346363 where: bonds (distance) C4'-P energy: -39.927 bonds (distance) P-C4' energy: -53.581 flat angles C4'-P-C4' energy: -53.055 flat angles P-C4'-P energy: -38.981 tors. eta vs tors. theta energy: -71.803 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: 2, replica: 7 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -671.089313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.089313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.089313 (E_RNA) where: Base-Base interactions energy: -441.903 where: short stacking energy: -217.611 Base-Backbone interact. energy: -1.114 local terms energy: -228.071967 where: bonds (distance) C4'-P energy: -44.828 bonds (distance) P-C4' energy: -41.501 flat angles C4'-P-C4' energy: -48.664 flat angles P-C4'-P energy: -33.342 tors. eta vs tors. theta energy: -59.737 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: 3, replica: 2 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -649.626711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.626711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.626711 (E_RNA) where: Base-Base interactions energy: -423.037 where: short stacking energy: -214.073 Base-Backbone interact. energy: -1.256 local terms energy: -225.332801 where: bonds (distance) C4'-P energy: -49.491 bonds (distance) P-C4' energy: -42.849 flat angles C4'-P-C4' energy: -49.582 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -57.603 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: 4, replica: 8 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -593.229567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.229567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.229567 (E_RNA) where: Base-Base interactions energy: -373.376 where: short stacking energy: -187.626 Base-Backbone interact. energy: 1.016 local terms energy: -220.868948 where: bonds (distance) C4'-P energy: -35.771 bonds (distance) P-C4' energy: -53.308 flat angles C4'-P-C4' energy: -38.002 flat angles P-C4'-P energy: -33.006 tors. eta vs tors. theta energy: -60.782 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: 5, replica: 9 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -524.978565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.978565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.978565 (E_RNA) where: Base-Base interactions energy: -330.919 where: short stacking energy: -163.650 Base-Backbone interact. energy: -0.612 local terms energy: -193.447633 where: bonds (distance) C4'-P energy: -37.328 bonds (distance) P-C4' energy: -46.439 flat angles C4'-P-C4' energy: -41.670 flat angles P-C4'-P energy: -25.901 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: 10 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -491.355421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.355421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.355421 (E_RNA) where: Base-Base interactions energy: -311.120 where: short stacking energy: -162.224 Base-Backbone interact. energy: -2.555 local terms energy: -177.680776 where: bonds (distance) C4'-P energy: -31.705 bonds (distance) P-C4' energy: -41.174 flat angles C4'-P-C4' energy: -37.320 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -42.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -371.512539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.512539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.512539 (E_RNA) where: Base-Base interactions energy: -219.958 where: short stacking energy: -125.594 Base-Backbone interact. energy: 0.025 local terms energy: -151.579689 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -44.720 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -27.817 tors. eta vs tors. theta energy: -23.120 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: 8, replica: 6 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -338.275137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.275137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.275137 (E_RNA) where: Base-Base interactions energy: -181.269 where: short stacking energy: -102.879 Base-Backbone interact. energy: 0.141 local terms energy: -157.146996 where: bonds (distance) C4'-P energy: -38.348 bonds (distance) P-C4' energy: -41.933 flat angles C4'-P-C4' energy: -36.822 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -18.054 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: 131 Temperature: 1.300000 Total energy: -304.016227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.016227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.016227 (E_RNA) where: Base-Base interactions energy: -155.313 where: short stacking energy: -84.677 Base-Backbone interact. energy: -0.667 local terms energy: -148.036974 where: bonds (distance) C4'-P energy: -39.201 bonds (distance) P-C4' energy: -45.119 flat angles C4'-P-C4' energy: -38.763 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -0.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -205.201459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.201459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.201459 (E_RNA) where: Base-Base interactions energy: -75.821 where: short stacking energy: -74.318 Base-Backbone interact. energy: -0.360 local terms energy: -129.020488 where: bonds (distance) C4'-P energy: -39.461 bonds (distance) P-C4' energy: -42.427 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -9.473 tors. eta vs tors. theta energy: -3.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -785.881757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.881757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.881757 (E_RNA) where: Base-Base interactions energy: -540.721 where: short stacking energy: -252.103 Base-Backbone interact. energy: -1.696 local terms energy: -243.464480 where: bonds (distance) C4'-P energy: -49.241 bonds (distance) P-C4' energy: -49.289 flat angles C4'-P-C4' energy: -46.323 flat angles P-C4'-P energy: -32.364 tors. eta vs tors. theta energy: -66.249 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: 7 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -669.862819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.862819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.862819 (E_RNA) where: Base-Base interactions energy: -442.353 where: short stacking energy: -198.280 Base-Backbone interact. energy: -1.177 local terms energy: -226.332888 where: bonds (distance) C4'-P energy: -44.997 bonds (distance) P-C4' energy: -48.941 flat angles C4'-P-C4' energy: -45.309 flat angles P-C4'-P energy: -33.450 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: 3, replica: 2 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -628.808229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.808229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.808229 (E_RNA) where: Base-Base interactions energy: -404.778 where: short stacking energy: -195.248 Base-Backbone interact. energy: -1.061 local terms energy: -222.969601 where: bonds (distance) C4'-P energy: -45.132 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -42.843 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -59.493 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: 8 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -599.595382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.595382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.595382 (E_RNA) where: Base-Base interactions energy: -362.337 where: short stacking energy: -196.629 Base-Backbone interact. energy: -1.242 local terms energy: -236.016543 where: bonds (distance) C4'-P energy: -46.345 bonds (distance) P-C4' energy: -49.722 flat angles C4'-P-C4' energy: -48.847 flat angles P-C4'-P energy: -39.302 tors. eta vs tors. theta energy: -51.801 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: 9 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -540.880399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.880399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.880399 (E_RNA) where: Base-Base interactions energy: -341.965 where: short stacking energy: -177.612 Base-Backbone interact. energy: -1.097 local terms energy: -197.818438 where: bonds (distance) C4'-P energy: -37.563 bonds (distance) P-C4' energy: -45.897 flat angles C4'-P-C4' energy: -44.362 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -45.692 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: 10 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -477.347838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.347838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.347838 (E_RNA) where: Base-Base interactions energy: -280.699 where: short stacking energy: -156.628 Base-Backbone interact. energy: 2.403 local terms energy: -199.051853 where: bonds (distance) C4'-P energy: -41.043 bonds (distance) P-C4' energy: -47.494 flat angles C4'-P-C4' energy: -47.435 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -43.653 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: 7, replica: 6 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -320.864006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.864006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.864006 (E_RNA) where: Base-Base interactions energy: -170.273 where: short stacking energy: -102.665 Base-Backbone interact. energy: -0.486 local terms energy: -150.105167 where: bonds (distance) C4'-P energy: -44.939 bonds (distance) P-C4' energy: -43.441 flat angles C4'-P-C4' energy: -37.789 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -4.971 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: 8, replica: 1 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -315.994439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.994439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.994439 (E_RNA) where: Base-Base interactions energy: -164.540 where: short stacking energy: -104.956 Base-Backbone interact. energy: 1.241 local terms energy: -152.695078 where: bonds (distance) C4'-P energy: -31.663 bonds (distance) P-C4' energy: -36.286 flat angles C4'-P-C4' energy: -41.631 flat angles P-C4'-P energy: -34.327 tors. eta vs tors. theta energy: -8.787 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: 3 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -286.403417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.403417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.403417 (E_RNA) where: Base-Base interactions energy: -152.120 where: short stacking energy: -93.668 Base-Backbone interact. energy: -0.529 local terms energy: -133.754248 where: bonds (distance) C4'-P energy: -31.405 bonds (distance) P-C4' energy: -34.686 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -27.541 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: 10, replica: 5 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -215.353161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.353161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.353161 (E_RNA) where: Base-Base interactions energy: -87.190 where: short stacking energy: -78.931 Base-Backbone interact. energy: 0.927 local terms energy: -129.090168 where: bonds (distance) C4'-P energy: -34.304 bonds (distance) P-C4' energy: -39.349 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -4.419 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: 1, replica: 4 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -758.616673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.616673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.616673 (E_RNA) where: Base-Base interactions energy: -528.470 where: short stacking energy: -241.238 Base-Backbone interact. energy: -0.503 local terms energy: -229.643097 where: bonds (distance) C4'-P energy: -37.610 bonds (distance) P-C4' energy: -37.736 flat angles C4'-P-C4' energy: -48.360 flat angles P-C4'-P energy: -42.976 tors. eta vs tors. theta energy: -62.961 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: 7 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -687.383921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.383921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.383921 (E_RNA) where: Base-Base interactions energy: -457.738 where: short stacking energy: -219.765 Base-Backbone interact. energy: -0.975 local terms energy: -228.671070 where: bonds (distance) C4'-P energy: -41.888 bonds (distance) P-C4' energy: -48.670 flat angles C4'-P-C4' energy: -43.009 flat angles P-C4'-P energy: -34.638 tors. eta vs tors. theta energy: -60.465 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: 2 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -586.919866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.919866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.919866 (E_RNA) where: Base-Base interactions energy: -367.908 where: short stacking energy: -199.493 Base-Backbone interact. energy: -1.086 local terms energy: -217.925774 where: bonds (distance) C4'-P energy: -42.530 bonds (distance) P-C4' energy: -46.232 flat angles C4'-P-C4' energy: -46.487 flat angles P-C4'-P energy: -30.439 tors. eta vs tors. theta energy: -52.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -601.844545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.844545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.844545 (E_RNA) where: Base-Base interactions energy: -389.207 where: short stacking energy: -203.520 Base-Backbone interact. energy: -0.277 local terms energy: -212.360359 where: bonds (distance) C4'-P energy: -39.331 bonds (distance) P-C4' energy: -40.009 flat angles C4'-P-C4' energy: -44.871 flat angles P-C4'-P energy: -29.551 tors. eta vs tors. theta energy: -58.599 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: 9 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -549.681460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.681460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.681460 (E_RNA) where: Base-Base interactions energy: -344.149 where: short stacking energy: -169.366 Base-Backbone interact. energy: -0.241 local terms energy: -205.291009 where: bonds (distance) C4'-P energy: -42.290 bonds (distance) P-C4' energy: -44.642 flat angles C4'-P-C4' energy: -43.420 flat angles P-C4'-P energy: -29.840 tors. eta vs tors. theta energy: -45.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -468.108667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.108667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.108667 (E_RNA) where: Base-Base interactions energy: -299.688 where: short stacking energy: -161.254 Base-Backbone interact. energy: 0.121 local terms energy: -168.542178 where: bonds (distance) C4'-P energy: -42.012 bonds (distance) P-C4' energy: -31.740 flat angles C4'-P-C4' energy: -40.423 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -31.676 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: 7, replica: 6 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -319.013858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.013858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.013858 (E_RNA) where: Base-Base interactions energy: -170.305 where: short stacking energy: -95.989 Base-Backbone interact. energy: -1.564 local terms energy: -147.144854 where: bonds (distance) C4'-P energy: -35.810 bonds (distance) P-C4' energy: -43.128 flat angles C4'-P-C4' energy: -37.370 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -10.393 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: 1 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -310.402195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.402195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.402195 (E_RNA) where: Base-Base interactions energy: -167.712 where: short stacking energy: -108.492 Base-Backbone interact. energy: 0.277 local terms energy: -142.966886 where: bonds (distance) C4'-P energy: -35.607 bonds (distance) P-C4' energy: -42.505 flat angles C4'-P-C4' energy: -39.969 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: 0.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -308.133115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.133115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.133115 (E_RNA) where: Base-Base interactions energy: -168.025 where: short stacking energy: -99.920 Base-Backbone interact. energy: -0.340 local terms energy: -139.768669 where: bonds (distance) C4'-P energy: -31.568 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -41.727 flat angles P-C4'-P energy: -30.325 tors. eta vs tors. theta energy: -7.541 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: 10, replica: 5 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -224.023671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.023671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.023671 (E_RNA) where: Base-Base interactions energy: -78.098 where: short stacking energy: -53.437 Base-Backbone interact. energy: -0.240 local terms energy: -145.685977 where: bonds (distance) C4'-P energy: -38.813 bonds (distance) P-C4' energy: -49.535 flat angles C4'-P-C4' energy: -43.173 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: 2.528 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: 4 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -763.031101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.031101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.031101 (E_RNA) where: Base-Base interactions energy: -517.221 where: short stacking energy: -240.567 Base-Backbone interact. energy: -0.255 local terms energy: -245.554979 where: bonds (distance) C4'-P energy: -46.186 bonds (distance) P-C4' energy: -48.827 flat angles C4'-P-C4' energy: -50.354 flat angles P-C4'-P energy: -31.947 tors. eta vs tors. theta energy: -68.241 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: 7 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -690.911325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.911325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.911325 (E_RNA) where: Base-Base interactions energy: -453.241 where: short stacking energy: -229.511 Base-Backbone interact. energy: -1.572 local terms energy: -236.097862 where: bonds (distance) C4'-P energy: -46.313 bonds (distance) P-C4' energy: -45.676 flat angles C4'-P-C4' energy: -49.118 flat angles P-C4'-P energy: -37.792 tors. eta vs tors. theta energy: -57.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -619.607125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.607125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.607125 (E_RNA) where: Base-Base interactions energy: -393.970 where: short stacking energy: -196.938 Base-Backbone interact. energy: -0.998 local terms energy: -224.639960 where: bonds (distance) C4'-P energy: -47.315 bonds (distance) P-C4' energy: -44.410 flat angles C4'-P-C4' energy: -44.364 flat angles P-C4'-P energy: -33.908 tors. eta vs tors. theta energy: -54.643 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: 2 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -590.977640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.977640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.977640 (E_RNA) where: Base-Base interactions energy: -383.921 where: short stacking energy: -185.758 Base-Backbone interact. energy: -1.818 local terms energy: -205.238716 where: bonds (distance) C4'-P energy: -37.983 bonds (distance) P-C4' energy: -39.866 flat angles C4'-P-C4' energy: -44.093 flat angles P-C4'-P energy: -30.226 tors. eta vs tors. theta energy: -53.070 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: 5, replica: 10 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -513.338135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.338135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.338135 (E_RNA) where: Base-Base interactions energy: -301.226 where: short stacking energy: -174.079 Base-Backbone interact. energy: -1.618 local terms energy: -210.493508 where: bonds (distance) C4'-P energy: -36.803 bonds (distance) P-C4' energy: -45.887 flat angles C4'-P-C4' energy: -47.496 flat angles P-C4'-P energy: -31.884 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -458.344730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.344730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.344730 (E_RNA) where: Base-Base interactions energy: -284.114 where: short stacking energy: -142.487 Base-Backbone interact. energy: -0.623 local terms energy: -173.607446 where: bonds (distance) C4'-P energy: -36.631 bonds (distance) P-C4' energy: -42.833 flat angles C4'-P-C4' energy: -36.941 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -34.422 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: 7, replica: 6 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -316.741476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.741476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.741476 (E_RNA) where: Base-Base interactions energy: -161.722 where: short stacking energy: -96.995 Base-Backbone interact. energy: 3.078 local terms energy: -158.097221 where: bonds (distance) C4'-P energy: -38.980 bonds (distance) P-C4' energy: -43.842 flat angles C4'-P-C4' energy: -35.753 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -16.652 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: 8, replica: 1 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -342.625290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.625290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.625290 (E_RNA) where: Base-Base interactions energy: -180.846 where: short stacking energy: -101.527 Base-Backbone interact. energy: 2.120 local terms energy: -163.899451 where: bonds (distance) C4'-P energy: -37.544 bonds (distance) P-C4' energy: -41.577 flat angles C4'-P-C4' energy: -44.884 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -15.194 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: 5 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -293.457558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.457558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.457558 (E_RNA) where: Base-Base interactions energy: -157.483 where: short stacking energy: -93.827 Base-Backbone interact. energy: -0.135 local terms energy: -135.838607 where: bonds (distance) C4'-P energy: -33.049 bonds (distance) P-C4' energy: -37.558 flat angles C4'-P-C4' energy: -37.719 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -4.433 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: 10, replica: 3 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -256.095775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.095775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.095775 (E_RNA) where: Base-Base interactions energy: -126.430 where: short stacking energy: -68.874 Base-Backbone interact. energy: -1.414 local terms energy: -128.251694 where: bonds (distance) C4'-P energy: -32.608 bonds (distance) P-C4' energy: -41.764 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -3.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -749.323514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.323514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.323514 (E_RNA) where: Base-Base interactions energy: -501.977 where: short stacking energy: -241.177 Base-Backbone interact. energy: -0.241 local terms energy: -247.104908 where: bonds (distance) C4'-P energy: -45.180 bonds (distance) P-C4' energy: -42.592 flat angles C4'-P-C4' energy: -50.181 flat angles P-C4'-P energy: -38.822 tors. eta vs tors. theta energy: -70.330 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: 2, replica: 7 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -686.078190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.078190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.078190 (E_RNA) where: Base-Base interactions energy: -462.716 where: short stacking energy: -229.096 Base-Backbone interact. energy: -0.248 local terms energy: -223.114332 where: bonds (distance) C4'-P energy: -46.356 bonds (distance) P-C4' energy: -45.319 flat angles C4'-P-C4' energy: -47.769 flat angles P-C4'-P energy: -27.471 tors. eta vs tors. theta energy: -56.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -632.310040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.310040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.310040 (E_RNA) where: Base-Base interactions energy: -409.422 where: short stacking energy: -226.712 Base-Backbone interact. energy: -0.119 local terms energy: -222.768987 where: bonds (distance) C4'-P energy: -39.644 bonds (distance) P-C4' energy: -48.453 flat angles C4'-P-C4' energy: -40.483 flat angles P-C4'-P energy: -31.629 tors. eta vs tors. theta energy: -62.560 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: 4, replica: 10 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -515.679667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.679667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.679667 (E_RNA) where: Base-Base interactions energy: -311.838 where: short stacking energy: -172.247 Base-Backbone interact. energy: -1.300 local terms energy: -202.542188 where: bonds (distance) C4'-P energy: -38.052 bonds (distance) P-C4' energy: -50.138 flat angles C4'-P-C4' energy: -36.242 flat angles P-C4'-P energy: -32.448 tors. eta vs tors. theta energy: -45.662 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: 2 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -580.013008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.013008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.013008 (E_RNA) where: Base-Base interactions energy: -375.595 where: short stacking energy: -185.741 Base-Backbone interact. energy: -1.105 local terms energy: -203.313243 where: bonds (distance) C4'-P energy: -37.951 bonds (distance) P-C4' energy: -44.118 flat angles C4'-P-C4' energy: -39.272 flat angles P-C4'-P energy: -32.582 tors. eta vs tors. theta energy: -49.390 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: 9 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -468.918879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.918879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.918879 (E_RNA) where: Base-Base interactions energy: -278.370 where: short stacking energy: -142.562 Base-Backbone interact. energy: -1.295 local terms energy: -189.253821 where: bonds (distance) C4'-P energy: -50.680 bonds (distance) P-C4' energy: -48.570 flat angles C4'-P-C4' energy: -40.340 flat angles P-C4'-P energy: -21.443 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: 7, replica: 6 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -329.379048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.379048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.379048 (E_RNA) where: Base-Base interactions energy: -158.580 where: short stacking energy: -104.923 Base-Backbone interact. energy: -0.684 local terms energy: -170.114565 where: bonds (distance) C4'-P energy: -37.589 bonds (distance) P-C4' energy: -48.103 flat angles C4'-P-C4' energy: -41.828 flat angles P-C4'-P energy: -27.960 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: 8, replica: 5 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -336.196648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.196648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.196648 (E_RNA) where: Base-Base interactions energy: -191.351 where: short stacking energy: -111.877 Base-Backbone interact. energy: -0.130 local terms energy: -144.715854 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -42.052 flat angles C4'-P-C4' energy: -35.831 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -5.900 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: 9, replica: 1 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -300.879775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.879775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.879775 (E_RNA) where: Base-Base interactions energy: -158.247 where: short stacking energy: -91.508 Base-Backbone interact. energy: 2.370 local terms energy: -145.003244 where: bonds (distance) C4'-P energy: -40.421 bonds (distance) P-C4' energy: -38.651 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -11.983 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: 3 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -260.812447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.812447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.812447 (E_RNA) where: Base-Base interactions energy: -142.744 where: short stacking energy: -95.744 Base-Backbone interact. energy: 1.131 local terms energy: -119.199704 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -36.337 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -4.422 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: 4 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -754.868511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.868511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.868511 (E_RNA) where: Base-Base interactions energy: -509.560 where: short stacking energy: -249.354 Base-Backbone interact. energy: -0.387 local terms energy: -244.921277 where: bonds (distance) C4'-P energy: -38.352 bonds (distance) P-C4' energy: -46.011 flat angles C4'-P-C4' energy: -50.690 flat angles P-C4'-P energy: -39.121 tors. eta vs tors. theta energy: -70.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -693.787118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.787118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.787118 (E_RNA) where: Base-Base interactions energy: -461.307 where: short stacking energy: -219.489 Base-Backbone interact. energy: -1.389 local terms energy: -231.090682 where: bonds (distance) C4'-P energy: -41.381 bonds (distance) P-C4' energy: -52.033 flat angles C4'-P-C4' energy: -50.815 flat angles P-C4'-P energy: -28.580 tors. eta vs tors. theta energy: -58.281 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: 3, replica: 8 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -602.057916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.057916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.057916 (E_RNA) where: Base-Base interactions energy: -378.031 where: short stacking energy: -205.852 Base-Backbone interact. energy: -0.550 local terms energy: -223.477356 where: bonds (distance) C4'-P energy: -43.500 bonds (distance) P-C4' energy: -43.292 flat angles C4'-P-C4' energy: -46.281 flat angles P-C4'-P energy: -30.860 tors. eta vs tors. theta energy: -59.545 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: 4, replica: 10 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -525.392992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.392992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.392992 (E_RNA) where: Base-Base interactions energy: -314.078 where: short stacking energy: -150.013 Base-Backbone interact. energy: 0.765 local terms energy: -212.079826 where: bonds (distance) C4'-P energy: -46.994 bonds (distance) P-C4' energy: -53.852 flat angles C4'-P-C4' energy: -46.172 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -38.518 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: 5, replica: 2 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -587.561585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.561585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.561585 (E_RNA) where: Base-Base interactions energy: -381.186 where: short stacking energy: -188.837 Base-Backbone interact. energy: -2.928 local terms energy: -203.447077 where: bonds (distance) C4'-P energy: -41.139 bonds (distance) P-C4' energy: -41.556 flat angles C4'-P-C4' energy: -45.105 flat angles P-C4'-P energy: -26.922 tors. eta vs tors. theta energy: -48.726 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: 6, replica: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -471.632774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.632774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.632774 (E_RNA) where: Base-Base interactions energy: -275.423 where: short stacking energy: -156.022 Base-Backbone interact. energy: 0.935 local terms energy: -197.145403 where: bonds (distance) C4'-P energy: -39.472 bonds (distance) P-C4' energy: -47.479 flat angles C4'-P-C4' energy: -40.557 flat angles P-C4'-P energy: -36.606 tors. eta vs tors. theta energy: -33.032 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: 7, replica: 6 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -324.132992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.132992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.132992 (E_RNA) where: Base-Base interactions energy: -154.551 where: short stacking energy: -93.053 Base-Backbone interact. energy: -1.218 local terms energy: -168.364067 where: bonds (distance) C4'-P energy: -49.615 bonds (distance) P-C4' energy: -40.279 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -32.619 tors. eta vs tors. theta energy: -17.195 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: 5 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -365.484721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.484721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.484721 (E_RNA) where: Base-Base interactions energy: -218.715 where: short stacking energy: -113.361 Base-Backbone interact. energy: -1.201 local terms energy: -145.567966 where: bonds (distance) C4'-P energy: -36.438 bonds (distance) P-C4' energy: -36.062 flat angles C4'-P-C4' energy: -40.245 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -15.842 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: 1 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -334.137422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.137422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.137422 (E_RNA) where: Base-Base interactions energy: -181.277 where: short stacking energy: -100.359 Base-Backbone interact. energy: 0.914 local terms energy: -153.774266 where: bonds (distance) C4'-P energy: -43.975 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -38.789 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -17.257 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: 10, replica: 3 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -260.889529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.889529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.889529 (E_RNA) where: Base-Base interactions energy: -118.941 where: short stacking energy: -63.490 Base-Backbone interact. energy: -0.744 local terms energy: -141.205360 where: bonds (distance) C4'-P energy: -40.241 bonds (distance) P-C4' energy: -43.652 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -5.146 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: 1, replica: 4 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -763.443610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.443610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.443610 (E_RNA) where: Base-Base interactions energy: -519.591 where: short stacking energy: -248.241 Base-Backbone interact. energy: -1.675 local terms energy: -242.176900 where: bonds (distance) C4'-P energy: -36.817 bonds (distance) P-C4' energy: -46.028 flat angles C4'-P-C4' energy: -56.657 flat angles P-C4'-P energy: -38.059 tors. eta vs tors. theta energy: -64.616 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: 2, replica: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -685.015877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.015877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.015877 (E_RNA) where: Base-Base interactions energy: -458.617 where: short stacking energy: -229.964 Base-Backbone interact. energy: -0.841 local terms energy: -225.558721 where: bonds (distance) C4'-P energy: -36.576 bonds (distance) P-C4' energy: -45.946 flat angles C4'-P-C4' energy: -46.220 flat angles P-C4'-P energy: -30.400 tors. eta vs tors. theta energy: -66.416 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: 3, replica: 8 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -624.002856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.002856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.002856 (E_RNA) where: Base-Base interactions energy: -404.442 where: short stacking energy: -193.801 Base-Backbone interact. energy: -2.178 local terms energy: -217.382201 where: bonds (distance) C4'-P energy: -43.931 bonds (distance) P-C4' energy: -37.496 flat angles C4'-P-C4' energy: -49.381 flat angles P-C4'-P energy: -32.520 tors. eta vs tors. theta energy: -54.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -603.700047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.700047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.700047 (E_RNA) where: Base-Base interactions energy: -398.757 where: short stacking energy: -183.864 Base-Backbone interact. energy: -0.604 local terms energy: -204.339434 where: bonds (distance) C4'-P energy: -35.861 bonds (distance) P-C4' energy: -42.888 flat angles C4'-P-C4' energy: -45.410 flat angles P-C4'-P energy: -29.253 tors. eta vs tors. theta energy: -50.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -477.027764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.027764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.027764 (E_RNA) where: Base-Base interactions energy: -280.186 where: short stacking energy: -171.257 Base-Backbone interact. energy: -0.649 local terms energy: -196.193432 where: bonds (distance) C4'-P energy: -40.297 bonds (distance) P-C4' energy: -42.302 flat angles C4'-P-C4' energy: -47.547 flat angles P-C4'-P energy: -29.713 tors. eta vs tors. theta energy: -36.334 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: 6, replica: 9 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -478.146636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.146636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.146636 (E_RNA) where: Base-Base interactions energy: -289.409 where: short stacking energy: -159.451 Base-Backbone interact. energy: -1.027 local terms energy: -187.710637 where: bonds (distance) C4'-P energy: -35.484 bonds (distance) P-C4' energy: -45.202 flat angles C4'-P-C4' energy: -44.069 flat angles P-C4'-P energy: -28.449 tors. eta vs tors. theta energy: -34.506 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: 7, replica: 6 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -342.590477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.590477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.590477 (E_RNA) where: Base-Base interactions energy: -192.616 where: short stacking energy: -106.250 Base-Backbone interact. energy: -1.175 local terms energy: -148.799077 where: bonds (distance) C4'-P energy: -31.152 bonds (distance) P-C4' energy: -51.849 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -15.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -368.791599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.791599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.791599 (E_RNA) where: Base-Base interactions energy: -202.041 where: short stacking energy: -107.186 Base-Backbone interact. energy: -0.225 local terms energy: -166.525642 where: bonds (distance) C4'-P energy: -37.931 bonds (distance) P-C4' energy: -49.097 flat angles C4'-P-C4' energy: -41.960 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -13.790 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: 9, replica: 5 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -360.505073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.505073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.505073 (E_RNA) where: Base-Base interactions energy: -199.355 where: short stacking energy: -98.385 Base-Backbone interact. energy: 2.278 local terms energy: -163.427965 where: bonds (distance) C4'-P energy: -45.944 bonds (distance) P-C4' energy: -40.300 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -20.477 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: 3 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -248.116507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.116507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.116507 (E_RNA) where: Base-Base interactions energy: -124.823 where: short stacking energy: -85.026 Base-Backbone interact. energy: 1.228 local terms energy: -124.521118 where: bonds (distance) C4'-P energy: -30.215 bonds (distance) P-C4' energy: -39.426 flat angles C4'-P-C4' energy: -41.832 flat angles P-C4'-P energy: -11.031 tors. eta vs tors. theta energy: -2.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -756.803348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.803348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.803348 (E_RNA) where: Base-Base interactions energy: -506.627 where: short stacking energy: -252.185 Base-Backbone interact. energy: -1.170 local terms energy: -249.006223 where: bonds (distance) C4'-P energy: -38.777 bonds (distance) P-C4' energy: -43.352 flat angles C4'-P-C4' energy: -51.902 flat angles P-C4'-P energy: -37.716 tors. eta vs tors. theta energy: -77.258 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: 2, replica: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -694.725037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.725037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.725037 (E_RNA) where: Base-Base interactions energy: -460.564 where: short stacking energy: -219.862 Base-Backbone interact. energy: -1.237 local terms energy: -232.924585 where: bonds (distance) C4'-P energy: -44.282 bonds (distance) P-C4' energy: -48.860 flat angles C4'-P-C4' energy: -39.558 flat angles P-C4'-P energy: -35.027 tors. eta vs tors. theta energy: -65.198 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: 2 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -639.117425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.117425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.117425 (E_RNA) where: Base-Base interactions energy: -422.585 where: short stacking energy: -186.043 Base-Backbone interact. energy: -3.449 local terms energy: -213.082990 where: bonds (distance) C4'-P energy: -38.307 bonds (distance) P-C4' energy: -43.761 flat angles C4'-P-C4' energy: -49.212 flat angles P-C4'-P energy: -32.485 tors. eta vs tors. theta energy: -49.319 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: 4, replica: 8 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -594.233564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.233564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.233564 (E_RNA) where: Base-Base interactions energy: -389.366 where: short stacking energy: -187.311 Base-Backbone interact. energy: -1.527 local terms energy: -203.340602 where: bonds (distance) C4'-P energy: -49.731 bonds (distance) P-C4' energy: -44.490 flat angles C4'-P-C4' energy: -44.857 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -43.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -532.298200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.298200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.298200 (E_RNA) where: Base-Base interactions energy: -332.773 where: short stacking energy: -179.522 Base-Backbone interact. energy: 0.176 local terms energy: -199.701463 where: bonds (distance) C4'-P energy: -38.654 bonds (distance) P-C4' energy: -38.826 flat angles C4'-P-C4' energy: -50.838 flat angles P-C4'-P energy: -27.914 tors. eta vs tors. theta energy: -43.470 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: 10 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -447.887909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.887909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.887909 (E_RNA) where: Base-Base interactions energy: -266.040 where: short stacking energy: -147.484 Base-Backbone interact. energy: -0.184 local terms energy: -181.663716 where: bonds (distance) C4'-P energy: -36.394 bonds (distance) P-C4' energy: -41.603 flat angles C4'-P-C4' energy: -42.195 flat angles P-C4'-P energy: -29.669 tors. eta vs tors. theta energy: -31.803 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: 7, replica: 6 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -381.257620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.257620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.257620 (E_RNA) where: Base-Base interactions energy: -227.032 where: short stacking energy: -121.597 Base-Backbone interact. energy: -0.263 local terms energy: -153.963186 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -44.644 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -25.646 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: 8, replica: 1 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -321.197748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.197748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.197748 (E_RNA) where: Base-Base interactions energy: -185.333 where: short stacking energy: -107.909 Base-Backbone interact. energy: -0.704 local terms energy: -135.161185 where: bonds (distance) C4'-P energy: -40.104 bonds (distance) P-C4' energy: -33.623 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -12.879 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: 5 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -347.680515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.680515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.680515 (E_RNA) where: Base-Base interactions energy: -207.305 where: short stacking energy: -117.254 Base-Backbone interact. energy: -0.198 local terms energy: -140.177706 where: bonds (distance) C4'-P energy: -36.124 bonds (distance) P-C4' energy: -35.577 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -14.843 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: 10, replica: 3 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -193.469516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.469516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.469516 (E_RNA) where: Base-Base interactions energy: -71.499 where: short stacking energy: -70.375 Base-Backbone interact. energy: -0.435 local terms energy: -121.535190 where: bonds (distance) C4'-P energy: -40.575 bonds (distance) P-C4' energy: -32.552 flat angles C4'-P-C4' energy: -24.368 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -3.725 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: 1, replica: 4 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -752.182020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.182020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.182020 (E_RNA) where: Base-Base interactions energy: -523.484 where: short stacking energy: -245.131 Base-Backbone interact. energy: -0.485 local terms energy: -228.213477 where: bonds (distance) C4'-P energy: -42.150 bonds (distance) P-C4' energy: -43.775 flat angles C4'-P-C4' energy: -43.749 flat angles P-C4'-P energy: -32.342 tors. eta vs tors. theta energy: -66.197 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: 7 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -678.535857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.535857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.535857 (E_RNA) where: Base-Base interactions energy: -442.210 where: short stacking energy: -215.469 Base-Backbone interact. energy: -0.295 local terms energy: -236.030353 where: bonds (distance) C4'-P energy: -40.547 bonds (distance) P-C4' energy: -49.215 flat angles C4'-P-C4' energy: -50.481 flat angles P-C4'-P energy: -33.916 tors. eta vs tors. theta energy: -61.870 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: 2 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -621.521489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.521489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.521489 (E_RNA) where: Base-Base interactions energy: -404.167 where: short stacking energy: -177.916 Base-Backbone interact. energy: -2.870 local terms energy: -214.484461 where: bonds (distance) C4'-P energy: -45.908 bonds (distance) P-C4' energy: -38.374 flat angles C4'-P-C4' energy: -45.000 flat angles P-C4'-P energy: -31.556 tors. eta vs tors. theta energy: -53.646 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: 4, replica: 8 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -605.295502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.295502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.295502 (E_RNA) where: Base-Base interactions energy: -406.977 where: short stacking energy: -192.382 Base-Backbone interact. energy: -1.442 local terms energy: -196.876275 where: bonds (distance) C4'-P energy: -37.131 bonds (distance) P-C4' energy: -44.980 flat angles C4'-P-C4' energy: -40.048 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -47.367 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: 5, replica: 9 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -519.337387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.337387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.337387 (E_RNA) where: Base-Base interactions energy: -323.842 where: short stacking energy: -159.855 Base-Backbone interact. energy: -0.268 local terms energy: -195.228104 where: bonds (distance) C4'-P energy: -37.830 bonds (distance) P-C4' energy: -42.853 flat angles C4'-P-C4' energy: -42.039 flat angles P-C4'-P energy: -30.891 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: 6, replica: 10 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -411.378226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.378226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.378226 (E_RNA) where: Base-Base interactions energy: -232.539 where: short stacking energy: -143.477 Base-Backbone interact. energy: 4.149 local terms energy: -182.988112 where: bonds (distance) C4'-P energy: -48.838 bonds (distance) P-C4' energy: -37.908 flat angles C4'-P-C4' energy: -39.316 flat angles P-C4'-P energy: -34.179 tors. eta vs tors. theta energy: -22.747 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: 6 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -423.432748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.432748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.432748 (E_RNA) where: Base-Base interactions energy: -252.124 where: short stacking energy: -130.434 Base-Backbone interact. energy: 2.084 local terms energy: -173.392123 where: bonds (distance) C4'-P energy: -36.944 bonds (distance) P-C4' energy: -44.199 flat angles C4'-P-C4' energy: -42.267 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -26.771 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: 8, replica: 5 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -375.499758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.499758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.499758 (E_RNA) where: Base-Base interactions energy: -218.920 where: short stacking energy: -116.014 Base-Backbone interact. energy: -1.183 local terms energy: -155.396046 where: bonds (distance) C4'-P energy: -39.887 bonds (distance) P-C4' energy: -40.594 flat angles C4'-P-C4' energy: -35.529 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -16.559 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: 9, replica: 1 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -309.422695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.422695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.422695 (E_RNA) where: Base-Base interactions energy: -166.530 where: short stacking energy: -87.500 Base-Backbone interact. energy: -0.450 local terms energy: -142.441925 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -42.417 flat angles C4'-P-C4' energy: -41.283 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -8.992 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: 3 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -204.884392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.884392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.884392 (E_RNA) where: Base-Base interactions energy: -69.193 where: short stacking energy: -48.932 Base-Backbone interact. energy: 0.037 local terms energy: -135.729001 where: bonds (distance) C4'-P energy: -41.898 bonds (distance) P-C4' energy: -41.990 flat angles C4'-P-C4' energy: -36.002 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -1.530 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: 4 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -751.515497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.515497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.515497 (E_RNA) where: Base-Base interactions energy: -504.386 where: short stacking energy: -250.953 Base-Backbone interact. energy: -0.631 local terms energy: -246.498844 where: bonds (distance) C4'-P energy: -46.227 bonds (distance) P-C4' energy: -38.852 flat angles C4'-P-C4' energy: -50.789 flat angles P-C4'-P energy: -37.704 tors. eta vs tors. theta energy: -72.927 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: 7 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -671.723686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.723686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.723686 (E_RNA) where: Base-Base interactions energy: -444.583 where: short stacking energy: -208.691 Base-Backbone interact. energy: -0.510 local terms energy: -226.631014 where: bonds (distance) C4'-P energy: -39.550 bonds (distance) P-C4' energy: -48.362 flat angles C4'-P-C4' energy: -47.540 flat angles P-C4'-P energy: -33.409 tors. eta vs tors. theta energy: -57.771 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: 3, replica: 8 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -653.631021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.631021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.631021 (E_RNA) where: Base-Base interactions energy: -435.847 where: short stacking energy: -198.418 Base-Backbone interact. energy: 2.205 local terms energy: -219.989064 where: bonds (distance) C4'-P energy: -42.398 bonds (distance) P-C4' energy: -44.617 flat angles C4'-P-C4' energy: -49.160 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -57.075 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: 4, replica: 2 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -588.481713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.481713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.481713 (E_RNA) where: Base-Base interactions energy: -387.381 where: short stacking energy: -186.936 Base-Backbone interact. energy: -0.369 local terms energy: -200.732173 where: bonds (distance) C4'-P energy: -39.659 bonds (distance) P-C4' energy: -45.276 flat angles C4'-P-C4' energy: -46.831 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -44.979 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: 5, replica: 9 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -495.331914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.331914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.331914 (E_RNA) where: Base-Base interactions energy: -311.000 where: short stacking energy: -147.573 Base-Backbone interact. energy: -1.177 local terms energy: -183.154182 where: bonds (distance) C4'-P energy: -44.303 bonds (distance) P-C4' energy: -51.355 flat angles C4'-P-C4' energy: -41.282 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -27.551 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: 6, replica: 10 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -427.506854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.506854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.506854 (E_RNA) where: Base-Base interactions energy: -243.354 where: short stacking energy: -134.161 Base-Backbone interact. energy: 1.406 local terms energy: -185.558410 where: bonds (distance) C4'-P energy: -46.584 bonds (distance) P-C4' energy: -45.504 flat angles C4'-P-C4' energy: -41.404 flat angles P-C4'-P energy: -27.459 tors. eta vs tors. theta energy: -24.608 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: 7, replica: 5 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -395.204645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.204645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.204645 (E_RNA) where: Base-Base interactions energy: -223.572 where: short stacking energy: -130.400 Base-Backbone interact. energy: -1.343 local terms energy: -170.289099 where: bonds (distance) C4'-P energy: -39.209 bonds (distance) P-C4' energy: -46.787 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -28.282 tors. eta vs tors. theta energy: -22.772 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: 6 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -374.809356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.809356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.809356 (E_RNA) where: Base-Base interactions energy: -226.580 where: short stacking energy: -115.193 Base-Backbone interact. energy: -1.187 local terms energy: -147.042507 where: bonds (distance) C4'-P energy: -35.622 bonds (distance) P-C4' energy: -41.862 flat angles C4'-P-C4' energy: -35.140 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -13.829 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: 9, replica: 1 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -301.247593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.247593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.247593 (E_RNA) where: Base-Base interactions energy: -153.390 where: short stacking energy: -95.217 Base-Backbone interact. energy: -1.412 local terms energy: -146.445575 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -36.295 flat angles C4'-P-C4' energy: -37.366 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -15.577 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: 3 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -199.907761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.907761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.907761 (E_RNA) where: Base-Base interactions energy: -82.021 where: short stacking energy: -54.531 Base-Backbone interact. energy: 3.725 local terms energy: -121.612215 where: bonds (distance) C4'-P energy: -39.689 bonds (distance) P-C4' energy: -38.915 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: 8.445 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: 4 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -770.990628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.990628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.990628 (E_RNA) where: Base-Base interactions energy: -519.774 where: short stacking energy: -250.032 Base-Backbone interact. energy: -1.528 local terms energy: -249.689169 where: bonds (distance) C4'-P energy: -44.598 bonds (distance) P-C4' energy: -41.919 flat angles C4'-P-C4' energy: -49.820 flat angles P-C4'-P energy: -38.390 tors. eta vs tors. theta energy: -74.962 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: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -662.538358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.538358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.538358 (E_RNA) where: Base-Base interactions energy: -449.333 where: short stacking energy: -209.945 Base-Backbone interact. energy: -1.510 local terms energy: -211.696222 where: bonds (distance) C4'-P energy: -32.793 bonds (distance) P-C4' energy: -45.920 flat angles C4'-P-C4' energy: -47.519 flat angles P-C4'-P energy: -33.834 tors. eta vs tors. theta energy: -51.632 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: 3, replica: 8 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -632.705745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.705745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.705745 (E_RNA) where: Base-Base interactions energy: -411.501 where: short stacking energy: -200.192 Base-Backbone interact. energy: -0.160 local terms energy: -221.044954 where: bonds (distance) C4'-P energy: -41.372 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -48.006 flat angles P-C4'-P energy: -33.591 tors. eta vs tors. theta energy: -50.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -573.785848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.785848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.785848 (E_RNA) where: Base-Base interactions energy: -371.174 where: short stacking energy: -174.727 Base-Backbone interact. energy: -1.156 local terms energy: -201.456182 where: bonds (distance) C4'-P energy: -39.205 bonds (distance) P-C4' energy: -45.154 flat angles C4'-P-C4' energy: -41.560 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -49.769 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: 5, replica: 9 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -505.762649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.762649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.762649 (E_RNA) where: Base-Base interactions energy: -315.502 where: short stacking energy: -158.565 Base-Backbone interact. energy: -1.184 local terms energy: -189.076843 where: bonds (distance) C4'-P energy: -40.123 bonds (distance) P-C4' energy: -42.038 flat angles C4'-P-C4' energy: -45.471 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -37.390 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: 10 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -418.831164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.831164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.831164 (E_RNA) where: Base-Base interactions energy: -230.956 where: short stacking energy: -125.816 Base-Backbone interact. energy: -2.219 local terms energy: -185.656547 where: bonds (distance) C4'-P energy: -31.261 bonds (distance) P-C4' energy: -51.349 flat angles C4'-P-C4' energy: -39.741 flat angles P-C4'-P energy: -31.153 tors. eta vs tors. theta energy: -32.152 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: 7, replica: 5 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -400.886709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.886709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.886709 (E_RNA) where: Base-Base interactions energy: -216.828 where: short stacking energy: -123.535 Base-Backbone interact. energy: -0.409 local terms energy: -183.648862 where: bonds (distance) C4'-P energy: -47.570 bonds (distance) P-C4' energy: -45.576 flat angles C4'-P-C4' energy: -41.083 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -27.804 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: 8, replica: 1 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -370.759211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.759211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.759211 (E_RNA) where: Base-Base interactions energy: -212.270 where: short stacking energy: -122.340 Base-Backbone interact. energy: -0.176 local terms energy: -158.313242 where: bonds (distance) C4'-P energy: -35.819 bonds (distance) P-C4' energy: -42.723 flat angles C4'-P-C4' energy: -43.188 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -14.208 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: 6 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -251.490548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.490548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.490548 (E_RNA) where: Base-Base interactions energy: -130.770 where: short stacking energy: -62.010 Base-Backbone interact. energy: -0.837 local terms energy: -119.883085 where: bonds (distance) C4'-P energy: -46.674 bonds (distance) P-C4' energy: -41.371 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: 13.968 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: 10, replica: 3 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -211.641648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.641648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.641648 (E_RNA) where: Base-Base interactions energy: -90.984 where: short stacking energy: -78.172 Base-Backbone interact. energy: -0.532 local terms energy: -120.125402 where: bonds (distance) C4'-P energy: -32.629 bonds (distance) P-C4' energy: -38.535 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: 8.350 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: 1, replica: 4 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -790.578610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.578610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.578610 (E_RNA) where: Base-Base interactions energy: -526.221 where: short stacking energy: -257.245 Base-Backbone interact. energy: -0.072 local terms energy: -264.285724 where: bonds (distance) C4'-P energy: -48.531 bonds (distance) P-C4' energy: -48.894 flat angles C4'-P-C4' energy: -50.065 flat angles P-C4'-P energy: -40.221 tors. eta vs tors. theta energy: -76.575 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: 7 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -658.070961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.070961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.070961 (E_RNA) where: Base-Base interactions energy: -429.451 where: short stacking energy: -227.898 Base-Backbone interact. energy: -0.642 local terms energy: -227.977979 where: bonds (distance) C4'-P energy: -48.659 bonds (distance) P-C4' energy: -35.796 flat angles C4'-P-C4' energy: -50.619 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -65.145 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: 142 Temperature: 1.000000 Total energy: -621.554675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.554675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.554675 (E_RNA) where: Base-Base interactions energy: -405.251 where: short stacking energy: -196.492 Base-Backbone interact. energy: -0.361 local terms energy: -215.943294 where: bonds (distance) C4'-P energy: -34.693 bonds (distance) P-C4' energy: -41.981 flat angles C4'-P-C4' energy: -52.435 flat angles P-C4'-P energy: -32.510 tors. eta vs tors. theta energy: -54.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -611.227461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.227461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.227461 (E_RNA) where: Base-Base interactions energy: -401.973 where: short stacking energy: -194.851 Base-Backbone interact. energy: -1.397 local terms energy: -207.857446 where: bonds (distance) C4'-P energy: -43.276 bonds (distance) P-C4' energy: -46.542 flat angles C4'-P-C4' energy: -41.531 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -55.478 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: 9 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -502.128991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.128991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.128991 (E_RNA) where: Base-Base interactions energy: -326.788 where: short stacking energy: -158.763 Base-Backbone interact. energy: 1.641 local terms energy: -176.982270 where: bonds (distance) C4'-P energy: -39.790 bonds (distance) P-C4' energy: -42.954 flat angles C4'-P-C4' energy: -41.675 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -34.830 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: 10 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -413.296196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.296196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.296196 (E_RNA) where: Base-Base interactions energy: -238.441 where: short stacking energy: -136.805 Base-Backbone interact. energy: -0.250 local terms energy: -174.604947 where: bonds (distance) C4'-P energy: -33.300 bonds (distance) P-C4' energy: -43.713 flat angles C4'-P-C4' energy: -46.035 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -26.924 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: 5 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -405.890439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.890439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.890439 (E_RNA) where: Base-Base interactions energy: -233.910 where: short stacking energy: -139.678 Base-Backbone interact. energy: -0.965 local terms energy: -171.015702 where: bonds (distance) C4'-P energy: -31.972 bonds (distance) P-C4' energy: -41.195 flat angles C4'-P-C4' energy: -41.843 flat angles P-C4'-P energy: -29.642 tors. eta vs tors. theta energy: -26.364 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: 8, replica: 1 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -328.059611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.059611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.059611 (E_RNA) where: Base-Base interactions energy: -180.497 where: short stacking energy: -101.950 Base-Backbone interact. energy: 2.121 local terms energy: -149.684246 where: bonds (distance) C4'-P energy: -38.175 bonds (distance) P-C4' energy: -34.906 flat angles C4'-P-C4' energy: -38.807 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -11.415 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: 6 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -277.646716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.646716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.646716 (E_RNA) where: Base-Base interactions energy: -139.612 where: short stacking energy: -90.005 Base-Backbone interact. energy: -0.659 local terms energy: -137.375530 where: bonds (distance) C4'-P energy: -33.295 bonds (distance) P-C4' energy: -40.006 flat angles C4'-P-C4' energy: -35.069 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -6.097 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: 3 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -214.283579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.283579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.283579 (E_RNA) where: Base-Base interactions energy: -79.948 where: short stacking energy: -56.469 Base-Backbone interact. energy: -2.376 local terms energy: -131.959978 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -40.792 flat angles C4'-P-C4' energy: -40.913 flat angles P-C4'-P energy: -29.027 tors. eta vs tors. theta energy: 2.590 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: 4 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -778.669835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.669835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.669835 (E_RNA) where: Base-Base interactions energy: -513.157 where: short stacking energy: -250.367 Base-Backbone interact. energy: -0.614 local terms energy: -264.898460 where: bonds (distance) C4'-P energy: -45.315 bonds (distance) P-C4' energy: -51.466 flat angles C4'-P-C4' energy: -51.543 flat angles P-C4'-P energy: -43.855 tors. eta vs tors. theta energy: -72.720 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: 7 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -660.148659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.148659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.148659 (E_RNA) where: Base-Base interactions energy: -424.673 where: short stacking energy: -221.213 Base-Backbone interact. energy: -0.157 local terms energy: -235.319263 where: bonds (distance) C4'-P energy: -44.027 bonds (distance) P-C4' energy: -47.090 flat angles C4'-P-C4' energy: -51.556 flat angles P-C4'-P energy: -32.514 tors. eta vs tors. theta energy: -60.134 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: 8 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -658.229193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.229193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.229193 (E_RNA) where: Base-Base interactions energy: -435.601 where: short stacking energy: -210.356 Base-Backbone interact. energy: -1.263 local terms energy: -221.365468 where: bonds (distance) C4'-P energy: -45.263 bonds (distance) P-C4' energy: -47.774 flat angles C4'-P-C4' energy: -48.851 flat angles P-C4'-P energy: -30.950 tors. eta vs tors. theta energy: -48.527 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: 4, replica: 2 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -592.824119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.824119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.824119 (E_RNA) where: Base-Base interactions energy: -395.629 where: short stacking energy: -201.438 Base-Backbone interact. energy: -1.140 local terms energy: -196.055775 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -47.225 flat angles P-C4'-P energy: -30.572 tors. eta vs tors. theta energy: -50.906 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: 5, replica: 9 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -533.073948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.073948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.073948 (E_RNA) where: Base-Base interactions energy: -337.567 where: short stacking energy: -181.338 Base-Backbone interact. energy: -0.599 local terms energy: -194.908725 where: bonds (distance) C4'-P energy: -28.199 bonds (distance) P-C4' energy: -47.078 flat angles C4'-P-C4' energy: -48.477 flat angles P-C4'-P energy: -28.767 tors. eta vs tors. theta energy: -42.386 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: 6, replica: 10 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -407.681630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.681630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.681630 (E_RNA) where: Base-Base interactions energy: -237.605 where: short stacking energy: -128.291 Base-Backbone interact. energy: -2.327 local terms energy: -167.750314 where: bonds (distance) C4'-P energy: -40.174 bonds (distance) P-C4' energy: -46.746 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -27.167 tors. eta vs tors. theta energy: -21.642 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: 7, replica: 5 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -382.140197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.140197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.140197 (E_RNA) where: Base-Base interactions energy: -223.972 where: short stacking energy: -127.986 Base-Backbone interact. energy: -0.536 local terms energy: -157.632711 where: bonds (distance) C4'-P energy: -34.009 bonds (distance) P-C4' energy: -41.457 flat angles C4'-P-C4' energy: -40.510 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -24.287 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: 1 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -352.296816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.296816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.296816 (E_RNA) where: Base-Base interactions energy: -182.297 where: short stacking energy: -110.207 Base-Backbone interact. energy: -0.910 local terms energy: -169.089484 where: bonds (distance) C4'-P energy: -36.618 bonds (distance) P-C4' energy: -46.603 flat angles C4'-P-C4' energy: -43.951 flat angles P-C4'-P energy: -31.126 tors. eta vs tors. theta energy: -10.793 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: 9, replica: 6 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -276.736264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.736264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.736264 (E_RNA) where: Base-Base interactions energy: -148.079 where: short stacking energy: -87.072 Base-Backbone interact. energy: -0.593 local terms energy: -128.063813 where: bonds (distance) C4'-P energy: -37.888 bonds (distance) P-C4' energy: -42.565 flat angles C4'-P-C4' energy: -22.254 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -9.513 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: 3 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -218.949431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.949431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.949431 (E_RNA) where: Base-Base interactions energy: -94.176 where: short stacking energy: -54.694 Base-Backbone interact. energy: 1.305 local terms energy: -126.078487 where: bonds (distance) C4'-P energy: -46.672 bonds (distance) P-C4' energy: -43.954 flat angles C4'-P-C4' energy: -20.583 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: 7.442 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: 1, replica: 4 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -765.101119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.101119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.101119 (E_RNA) where: Base-Base interactions energy: -514.752 where: short stacking energy: -249.895 Base-Backbone interact. energy: -0.481 local terms energy: -249.868593 where: bonds (distance) C4'-P energy: -43.763 bonds (distance) P-C4' energy: -53.540 flat angles C4'-P-C4' energy: -48.415 flat angles P-C4'-P energy: -37.133 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: 2, replica: 7 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -653.574398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.574398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.574398 (E_RNA) where: Base-Base interactions energy: -447.828 where: short stacking energy: -204.127 Base-Backbone interact. energy: 1.399 local terms energy: -207.145212 where: bonds (distance) C4'-P energy: -46.866 bonds (distance) P-C4' energy: -41.239 flat angles C4'-P-C4' energy: -46.348 flat angles P-C4'-P energy: -27.996 tors. eta vs tors. theta energy: -44.698 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: 3, replica: 8 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -630.030516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.030516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.030516 (E_RNA) where: Base-Base interactions energy: -405.708 where: short stacking energy: -189.422 Base-Backbone interact. energy: 1.127 local terms energy: -225.449532 where: bonds (distance) C4'-P energy: -41.564 bonds (distance) P-C4' energy: -48.109 flat angles C4'-P-C4' energy: -42.539 flat angles P-C4'-P energy: -40.788 tors. eta vs tors. theta energy: -52.450 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: 2 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -611.229240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.229240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.229240 (E_RNA) where: Base-Base interactions energy: -382.261 where: short stacking energy: -195.843 Base-Backbone interact. energy: -0.461 local terms energy: -228.507658 where: bonds (distance) C4'-P energy: -37.513 bonds (distance) P-C4' energy: -44.088 flat angles C4'-P-C4' energy: -52.828 flat angles P-C4'-P energy: -37.515 tors. eta vs tors. theta energy: -56.564 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: 5, replica: 9 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -536.736669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.736669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.736669 (E_RNA) where: Base-Base interactions energy: -357.226 where: short stacking energy: -187.519 Base-Backbone interact. energy: 0.586 local terms energy: -180.096681 where: bonds (distance) C4'-P energy: -41.856 bonds (distance) P-C4' energy: -37.455 flat angles C4'-P-C4' energy: -34.805 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -47.464 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: 6, replica: 10 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -420.199053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.199053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.199053 (E_RNA) where: Base-Base interactions energy: -239.171 where: short stacking energy: -140.685 Base-Backbone interact. energy: -0.077 local terms energy: -180.951176 where: bonds (distance) C4'-P energy: -43.316 bonds (distance) P-C4' energy: -45.451 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -30.002 tors. eta vs tors. theta energy: -29.455 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: 7, replica: 5 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -396.946328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.946328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.946328 (E_RNA) where: Base-Base interactions energy: -235.095 where: short stacking energy: -139.425 Base-Backbone interact. energy: 1.050 local terms energy: -162.900789 where: bonds (distance) C4'-P energy: -36.824 bonds (distance) P-C4' energy: -44.922 flat angles C4'-P-C4' energy: -38.405 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -22.411 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: 8, replica: 1 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -370.401202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.401202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.401202 (E_RNA) where: Base-Base interactions energy: -213.916 where: short stacking energy: -119.381 Base-Backbone interact. energy: -1.134 local terms energy: -155.351099 where: bonds (distance) C4'-P energy: -39.168 bonds (distance) P-C4' energy: -35.944 flat angles C4'-P-C4' energy: -35.039 flat angles P-C4'-P energy: -27.893 tors. eta vs tors. theta energy: -17.307 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: 6 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -268.743972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.743972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.743972 (E_RNA) where: Base-Base interactions energy: -127.533 where: short stacking energy: -77.810 Base-Backbone interact. energy: -1.004 local terms energy: -140.207625 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -39.486 flat angles C4'-P-C4' energy: -45.356 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -2.952 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: 10, replica: 3 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -212.078393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.078393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.078393 (E_RNA) where: Base-Base interactions energy: -96.178 where: short stacking energy: -77.751 Base-Backbone interact. energy: 1.595 local terms energy: -117.495103 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -38.910 flat angles C4'-P-C4' energy: -35.121 flat angles P-C4'-P energy: -11.025 tors. eta vs tors. theta energy: -3.624 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: 4 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -756.789932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.789932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.789932 (E_RNA) where: Base-Base interactions energy: -507.704 where: short stacking energy: -231.433 Base-Backbone interact. energy: -0.990 local terms energy: -248.095357 where: bonds (distance) C4'-P energy: -36.427 bonds (distance) P-C4' energy: -50.855 flat angles C4'-P-C4' energy: -54.833 flat angles P-C4'-P energy: -38.517 tors. eta vs tors. theta energy: -67.463 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: 2, replica: 7 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -666.419319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.419319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.419319 (E_RNA) where: Base-Base interactions energy: -446.798 where: short stacking energy: -210.003 Base-Backbone interact. energy: -0.810 local terms energy: -218.811122 where: bonds (distance) C4'-P energy: -40.733 bonds (distance) P-C4' energy: -42.310 flat angles C4'-P-C4' energy: -50.063 flat angles P-C4'-P energy: -30.379 tors. eta vs tors. theta energy: -55.326 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: 8 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -643.074638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.074638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.074638 (E_RNA) where: Base-Base interactions energy: -421.380 where: short stacking energy: -206.476 Base-Backbone interact. energy: -1.123 local terms energy: -220.571300 where: bonds (distance) C4'-P energy: -41.492 bonds (distance) P-C4' energy: -49.536 flat angles C4'-P-C4' energy: -45.015 flat angles P-C4'-P energy: -30.351 tors. eta vs tors. theta energy: -54.177 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: 2 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -598.950446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.950446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.950446 (E_RNA) where: Base-Base interactions energy: -379.839 where: short stacking energy: -183.001 Base-Backbone interact. energy: -1.640 local terms energy: -217.471485 where: bonds (distance) C4'-P energy: -38.620 bonds (distance) P-C4' energy: -52.453 flat angles C4'-P-C4' energy: -46.038 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -54.280 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: 5, replica: 9 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -542.734632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.734632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.734632 (E_RNA) where: Base-Base interactions energy: -343.865 where: short stacking energy: -173.389 Base-Backbone interact. energy: -1.508 local terms energy: -197.361061 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -37.873 flat angles C4'-P-C4' energy: -45.874 flat angles P-C4'-P energy: -30.108 tors. eta vs tors. theta energy: -43.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -434.517172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.517172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.517172 (E_RNA) where: Base-Base interactions energy: -250.531 where: short stacking energy: -150.548 Base-Backbone interact. energy: -0.557 local terms energy: -183.428966 where: bonds (distance) C4'-P energy: -31.774 bonds (distance) P-C4' energy: -43.541 flat angles C4'-P-C4' energy: -47.092 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -37.317 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: 145 Temperature: 1.200000 Total energy: -402.013096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.013096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.013096 (E_RNA) where: Base-Base interactions energy: -213.942 where: short stacking energy: -125.741 Base-Backbone interact. energy: -0.752 local terms energy: -187.319010 where: bonds (distance) C4'-P energy: -46.920 bonds (distance) P-C4' energy: -36.968 flat angles C4'-P-C4' energy: -36.658 flat angles P-C4'-P energy: -31.856 tors. eta vs tors. theta energy: -34.917 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: 1 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -384.248526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.248526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.248526 (E_RNA) where: Base-Base interactions energy: -222.374 where: short stacking energy: -120.878 Base-Backbone interact. energy: 2.992 local terms energy: -164.865844 where: bonds (distance) C4'-P energy: -36.078 bonds (distance) P-C4' energy: -39.078 flat angles C4'-P-C4' energy: -43.328 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -21.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -272.108087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.108087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.108087 (E_RNA) where: Base-Base interactions energy: -130.856 where: short stacking energy: -83.062 Base-Backbone interact. energy: -0.916 local terms energy: -140.336785 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -37.218 flat angles C4'-P-C4' energy: -42.823 flat angles P-C4'-P energy: -28.299 tors. eta vs tors. theta energy: -5.174 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: 10, replica: 3 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -220.462285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.462285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.462285 (E_RNA) where: Base-Base interactions energy: -100.395 where: short stacking energy: -54.688 Base-Backbone interact. energy: 0.732 local terms energy: -120.798869 where: bonds (distance) C4'-P energy: -37.222 bonds (distance) P-C4' energy: -40.789 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -3.367 tors. eta vs tors. theta energy: -5.932 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: 1, replica: 4 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -762.571429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.571429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.571429 (E_RNA) where: Base-Base interactions energy: -520.087 where: short stacking energy: -246.827 Base-Backbone interact. energy: -0.245 local terms energy: -242.239344 where: bonds (distance) C4'-P energy: -42.616 bonds (distance) P-C4' energy: -46.805 flat angles C4'-P-C4' energy: -47.721 flat angles P-C4'-P energy: -33.182 tors. eta vs tors. theta energy: -71.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -636.367106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.367106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.367106 (E_RNA) where: Base-Base interactions energy: -419.012 where: short stacking energy: -200.943 Base-Backbone interact. energy: 0.546 local terms energy: -217.900999 where: bonds (distance) C4'-P energy: -44.382 bonds (distance) P-C4' energy: -41.072 flat angles C4'-P-C4' energy: -45.087 flat angles P-C4'-P energy: -33.400 tors. eta vs tors. theta energy: -53.961 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: 8 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -663.845536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.845536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.845536 (E_RNA) where: Base-Base interactions energy: -426.725 where: short stacking energy: -202.246 Base-Backbone interact. energy: -1.746 local terms energy: -235.374897 where: bonds (distance) C4'-P energy: -41.881 bonds (distance) P-C4' energy: -52.505 flat angles C4'-P-C4' energy: -53.294 flat angles P-C4'-P energy: -32.155 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: 4, replica: 2 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -615.175649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.175649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.175649 (E_RNA) where: Base-Base interactions energy: -413.339 where: short stacking energy: -200.369 Base-Backbone interact. energy: -1.144 local terms energy: -200.693117 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -43.746 flat angles C4'-P-C4' energy: -37.242 flat angles P-C4'-P energy: -29.417 tors. eta vs tors. theta energy: -61.272 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: 5, replica: 9 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -523.257720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.257720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.257720 (E_RNA) where: Base-Base interactions energy: -334.436 where: short stacking energy: -154.403 Base-Backbone interact. energy: -1.431 local terms energy: -187.391125 where: bonds (distance) C4'-P energy: -42.448 bonds (distance) P-C4' energy: -43.838 flat angles C4'-P-C4' energy: -43.639 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -31.150 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: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -385.590367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.590367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.590367 (E_RNA) where: Base-Base interactions energy: -210.659 where: short stacking energy: -132.748 Base-Backbone interact. energy: 1.931 local terms energy: -176.862048 where: bonds (distance) C4'-P energy: -40.771 bonds (distance) P-C4' energy: -43.711 flat angles C4'-P-C4' energy: -42.128 flat angles P-C4'-P energy: -30.521 tors. eta vs tors. theta energy: -19.732 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: 7, replica: 1 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -423.647696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.647696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.647696 (E_RNA) where: Base-Base interactions energy: -266.500 where: short stacking energy: -116.159 Base-Backbone interact. energy: -2.754 local terms energy: -154.394065 where: bonds (distance) C4'-P energy: -34.649 bonds (distance) P-C4' energy: -41.498 flat angles C4'-P-C4' energy: -36.598 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -20.728 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: 8, replica: 5 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -389.454405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.454405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.454405 (E_RNA) where: Base-Base interactions energy: -219.706 where: short stacking energy: -121.763 Base-Backbone interact. energy: 0.509 local terms energy: -170.257123 where: bonds (distance) C4'-P energy: -41.679 bonds (distance) P-C4' energy: -40.873 flat angles C4'-P-C4' energy: -34.744 flat angles P-C4'-P energy: -29.751 tors. eta vs tors. theta energy: -23.210 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: 6 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -299.598133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.598133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.598133 (E_RNA) where: Base-Base interactions energy: -148.363 where: short stacking energy: -101.514 Base-Backbone interact. energy: 2.649 local terms energy: -153.884397 where: bonds (distance) C4'-P energy: -34.022 bonds (distance) P-C4' energy: -43.762 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -21.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -199.893850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.893850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.893850 (E_RNA) where: Base-Base interactions energy: -73.608 where: short stacking energy: -64.429 Base-Backbone interact. energy: -0.511 local terms energy: -125.774705 where: bonds (distance) C4'-P energy: -45.035 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -36.602 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: 5.974 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: 4 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -771.113221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.113221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.113221 (E_RNA) where: Base-Base interactions energy: -516.973 where: short stacking energy: -250.510 Base-Backbone interact. energy: 0.324 local terms energy: -254.464184 where: bonds (distance) C4'-P energy: -43.308 bonds (distance) P-C4' energy: -44.988 flat angles C4'-P-C4' energy: -58.492 flat angles P-C4'-P energy: -37.832 tors. eta vs tors. theta energy: -69.844 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: 2, replica: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -667.499875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.499875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.499875 (E_RNA) where: Base-Base interactions energy: -435.209 where: short stacking energy: -216.775 Base-Backbone interact. energy: -1.703 local terms energy: -230.588219 where: bonds (distance) C4'-P energy: -36.260 bonds (distance) P-C4' energy: -49.915 flat angles C4'-P-C4' energy: -49.243 flat angles P-C4'-P energy: -33.009 tors. eta vs tors. theta energy: -62.161 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: 3, replica: 8 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -621.484204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.484204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.484204 (E_RNA) where: Base-Base interactions energy: -404.586 where: short stacking energy: -188.371 Base-Backbone interact. energy: 2.439 local terms energy: -219.337000 where: bonds (distance) C4'-P energy: -45.407 bonds (distance) P-C4' energy: -47.731 flat angles C4'-P-C4' energy: -52.234 flat angles P-C4'-P energy: -28.718 tors. eta vs tors. theta energy: -45.247 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: 4, replica: 2 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -633.921011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.921011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.921011 (E_RNA) where: Base-Base interactions energy: -403.514 where: short stacking energy: -205.603 Base-Backbone interact. energy: 0.594 local terms energy: -231.000606 where: bonds (distance) C4'-P energy: -37.508 bonds (distance) P-C4' energy: -47.964 flat angles C4'-P-C4' energy: -51.252 flat angles P-C4'-P energy: -31.846 tors. eta vs tors. theta energy: -62.430 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: 5, replica: 9 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -523.762098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.762098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.762098 (E_RNA) where: Base-Base interactions energy: -325.975 where: short stacking energy: -168.688 Base-Backbone interact. energy: 0.714 local terms energy: -198.500508 where: bonds (distance) C4'-P energy: -42.001 bonds (distance) P-C4' energy: -42.576 flat angles C4'-P-C4' energy: -46.423 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -40.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -489.539672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.539672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.539672 (E_RNA) where: Base-Base interactions energy: -307.577 where: short stacking energy: -168.560 Base-Backbone interact. energy: 2.414 local terms energy: -184.376695 where: bonds (distance) C4'-P energy: -44.124 bonds (distance) P-C4' energy: -44.917 flat angles C4'-P-C4' energy: -36.444 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -34.041 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: 7, replica: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -384.951108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.951108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.951108 (E_RNA) where: Base-Base interactions energy: -218.671 where: short stacking energy: -129.126 Base-Backbone interact. energy: -0.269 local terms energy: -166.011889 where: bonds (distance) C4'-P energy: -33.875 bonds (distance) P-C4' energy: -46.286 flat angles C4'-P-C4' energy: -43.545 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -18.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -389.160953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.160953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.160953 (E_RNA) where: Base-Base interactions energy: -213.873 where: short stacking energy: -115.392 Base-Backbone interact. energy: -0.382 local terms energy: -174.906109 where: bonds (distance) C4'-P energy: -39.627 bonds (distance) P-C4' energy: -40.496 flat angles C4'-P-C4' energy: -38.097 flat angles P-C4'-P energy: -30.463 tors. eta vs tors. theta energy: -26.223 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: 6 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -271.279107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.279107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.279107 (E_RNA) where: Base-Base interactions energy: -123.284 where: short stacking energy: -83.268 Base-Backbone interact. energy: -0.731 local terms energy: -147.264305 where: bonds (distance) C4'-P energy: -38.397 bonds (distance) P-C4' energy: -35.253 flat angles C4'-P-C4' energy: -35.101 flat angles P-C4'-P energy: -30.614 tors. eta vs tors. theta energy: -7.899 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: 3 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -203.034472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.034472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.034472 (E_RNA) where: Base-Base interactions energy: -78.144 where: short stacking energy: -68.398 Base-Backbone interact. energy: -1.192 local terms energy: -123.698826 where: bonds (distance) C4'-P energy: -34.849 bonds (distance) P-C4' energy: -38.360 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -0.348 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: 1, replica: 4 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -759.336516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.336516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.336516 (E_RNA) where: Base-Base interactions energy: -502.037 where: short stacking energy: -236.853 Base-Backbone interact. energy: -1.035 local terms energy: -256.263911 where: bonds (distance) C4'-P energy: -45.247 bonds (distance) P-C4' energy: -47.540 flat angles C4'-P-C4' energy: -53.733 flat angles P-C4'-P energy: -34.899 tors. eta vs tors. theta energy: -74.845 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: 2, replica: 7 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -671.229100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.229100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.229100 (E_RNA) where: Base-Base interactions energy: -447.408 where: short stacking energy: -199.341 Base-Backbone interact. energy: -3.066 local terms energy: -220.755010 where: bonds (distance) C4'-P energy: -37.348 bonds (distance) P-C4' energy: -44.961 flat angles C4'-P-C4' energy: -53.081 flat angles P-C4'-P energy: -32.473 tors. eta vs tors. theta energy: -52.891 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: 3, replica: 8 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -628.811984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.811984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.811984 (E_RNA) where: Base-Base interactions energy: -420.500 where: short stacking energy: -192.075 Base-Backbone interact. energy: -2.616 local terms energy: -205.696192 where: bonds (distance) C4'-P energy: -43.533 bonds (distance) P-C4' energy: -45.584 flat angles C4'-P-C4' energy: -44.675 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -49.079 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: 2 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -616.334182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.334182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.334182 (E_RNA) where: Base-Base interactions energy: -386.348 where: short stacking energy: -183.286 Base-Backbone interact. energy: -2.046 local terms energy: -227.939631 where: bonds (distance) C4'-P energy: -46.309 bonds (distance) P-C4' energy: -48.855 flat angles C4'-P-C4' energy: -46.608 flat angles P-C4'-P energy: -33.416 tors. eta vs tors. theta energy: -52.752 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: 5, replica: 1 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -513.542996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.542996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.542996 (E_RNA) where: Base-Base interactions energy: -313.150 where: short stacking energy: -159.106 Base-Backbone interact. energy: 0.126 local terms energy: -200.518512 where: bonds (distance) C4'-P energy: -38.752 bonds (distance) P-C4' energy: -42.356 flat angles C4'-P-C4' energy: -41.797 flat angles P-C4'-P energy: -32.731 tors. eta vs tors. theta energy: -44.883 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: 6, replica: 9 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -494.940575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.940575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.940575 (E_RNA) where: Base-Base interactions energy: -324.141 where: short stacking energy: -163.186 Base-Backbone interact. energy: 0.306 local terms energy: -171.105541 where: bonds (distance) C4'-P energy: -34.281 bonds (distance) P-C4' energy: -38.377 flat angles C4'-P-C4' energy: -38.523 flat angles P-C4'-P energy: -27.977 tors. eta vs tors. theta energy: -31.947 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: 7, replica: 5 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -413.723424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.723424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.723424 (E_RNA) where: Base-Base interactions energy: -253.220 where: short stacking energy: -135.515 Base-Backbone interact. energy: -0.224 local terms energy: -160.279040 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -41.343 flat angles C4'-P-C4' energy: -47.056 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -18.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -369.048998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.048998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.048998 (E_RNA) where: Base-Base interactions energy: -223.080 where: short stacking energy: -119.042 Base-Backbone interact. energy: 1.580 local terms energy: -147.549203 where: bonds (distance) C4'-P energy: -40.186 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -38.733 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -17.572 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: 9, replica: 6 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -303.605699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.605699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.605699 (E_RNA) where: Base-Base interactions energy: -148.111 where: short stacking energy: -96.779 Base-Backbone interact. energy: -0.523 local terms energy: -154.971442 where: bonds (distance) C4'-P energy: -42.981 bonds (distance) P-C4' energy: -45.046 flat angles C4'-P-C4' energy: -38.400 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -7.249 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: 10, replica: 3 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -211.545416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.545416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.545416 (E_RNA) where: Base-Base interactions energy: -78.102 where: short stacking energy: -69.446 Base-Backbone interact. energy: -1.198 local terms energy: -132.246053 where: bonds (distance) C4'-P energy: -34.285 bonds (distance) P-C4' energy: -40.001 flat angles C4'-P-C4' energy: -40.625 flat angles P-C4'-P energy: -19.832 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: 1, replica: 4 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -764.475848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.475848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.475848 (E_RNA) where: Base-Base interactions energy: -508.770 where: short stacking energy: -232.500 Base-Backbone interact. energy: -0.719 local terms energy: -254.985908 where: bonds (distance) C4'-P energy: -46.040 bonds (distance) P-C4' energy: -51.024 flat angles C4'-P-C4' energy: -54.229 flat angles P-C4'-P energy: -35.837 tors. eta vs tors. theta energy: -67.855 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: 2, replica: 8 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -651.184301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.184301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.184301 (E_RNA) where: Base-Base interactions energy: -440.325 where: short stacking energy: -201.660 Base-Backbone interact. energy: -2.077 local terms energy: -208.782104 where: bonds (distance) C4'-P energy: -40.078 bonds (distance) P-C4' energy: -45.456 flat angles C4'-P-C4' energy: -45.278 flat angles P-C4'-P energy: -29.729 tors. eta vs tors. theta energy: -48.241 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: 7 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -658.092470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.092470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.092470 (E_RNA) where: Base-Base interactions energy: -426.284 where: short stacking energy: -211.589 Base-Backbone interact. energy: -0.787 local terms energy: -231.022213 where: bonds (distance) C4'-P energy: -45.626 bonds (distance) P-C4' energy: -43.773 flat angles C4'-P-C4' energy: -46.605 flat angles P-C4'-P energy: -39.658 tors. eta vs tors. theta energy: -55.361 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: 4, replica: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -601.693100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.693100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.693100 (E_RNA) where: Base-Base interactions energy: -387.479 where: short stacking energy: -185.302 Base-Backbone interact. energy: -1.955 local terms energy: -212.259549 where: bonds (distance) C4'-P energy: -43.589 bonds (distance) P-C4' energy: -42.498 flat angles C4'-P-C4' energy: -36.913 flat angles P-C4'-P energy: -34.028 tors. eta vs tors. theta energy: -55.231 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: 1 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -497.835486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.835486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.835486 (E_RNA) where: Base-Base interactions energy: -308.418 where: short stacking energy: -153.383 Base-Backbone interact. energy: -1.009 local terms energy: -188.408710 where: bonds (distance) C4'-P energy: -42.460 bonds (distance) P-C4' energy: -40.024 flat angles C4'-P-C4' energy: -47.520 flat angles P-C4'-P energy: -30.509 tors. eta vs tors. theta energy: -27.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -531.302603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.302603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.302603 (E_RNA) where: Base-Base interactions energy: -338.713 where: short stacking energy: -154.691 Base-Backbone interact. energy: -1.606 local terms energy: -190.984255 where: bonds (distance) C4'-P energy: -43.418 bonds (distance) P-C4' energy: -36.506 flat angles C4'-P-C4' energy: -41.658 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -44.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -448.150530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.150530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.150530 (E_RNA) where: Base-Base interactions energy: -277.353 where: short stacking energy: -147.666 Base-Backbone interact. energy: 0.865 local terms energy: -171.662823 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -47.137 flat angles C4'-P-C4' energy: -38.864 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -29.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -389.550497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.550497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.550497 (E_RNA) where: Base-Base interactions energy: -223.148 where: short stacking energy: -115.263 Base-Backbone interact. energy: -3.179 local terms energy: -163.223499 where: bonds (distance) C4'-P energy: -43.028 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -43.025 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -23.619 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: 6 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -273.149188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.149188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.149188 (E_RNA) where: Base-Base interactions energy: -134.431 where: short stacking energy: -94.528 Base-Backbone interact. energy: 0.453 local terms energy: -139.170860 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -38.930 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -11.775 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: 3 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -208.317719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.317719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.317719 (E_RNA) where: Base-Base interactions energy: -74.157 where: short stacking energy: -69.342 Base-Backbone interact. energy: -1.265 local terms energy: -132.895716 where: bonds (distance) C4'-P energy: -40.443 bonds (distance) P-C4' energy: -38.209 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -0.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -763.569879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.569879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.569879 (E_RNA) where: Base-Base interactions energy: -511.133 where: short stacking energy: -234.739 Base-Backbone interact. energy: -1.734 local terms energy: -250.702748 where: bonds (distance) C4'-P energy: -47.713 bonds (distance) P-C4' energy: -43.140 flat angles C4'-P-C4' energy: -54.647 flat angles P-C4'-P energy: -35.071 tors. eta vs tors. theta energy: -70.133 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: 2, replica: 8 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -649.533894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.533894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.533894 (E_RNA) where: Base-Base interactions energy: -421.312 where: short stacking energy: -199.950 Base-Backbone interact. energy: 3.033 local terms energy: -231.254671 where: bonds (distance) C4'-P energy: -43.982 bonds (distance) P-C4' energy: -50.133 flat angles C4'-P-C4' energy: -48.560 flat angles P-C4'-P energy: -35.100 tors. eta vs tors. theta energy: -53.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -645.883426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.883426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.883426 (E_RNA) where: Base-Base interactions energy: -411.672 where: short stacking energy: -200.385 Base-Backbone interact. energy: -1.230 local terms energy: -232.980992 where: bonds (distance) C4'-P energy: -46.596 bonds (distance) P-C4' energy: -47.672 flat angles C4'-P-C4' energy: -43.397 flat angles P-C4'-P energy: -37.225 tors. eta vs tors. theta energy: -58.092 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: 4, replica: 2 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -577.579580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.579580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.579580 (E_RNA) where: Base-Base interactions energy: -369.484 where: short stacking energy: -164.447 Base-Backbone interact. energy: -1.711 local terms energy: -206.384533 where: bonds (distance) C4'-P energy: -35.269 bonds (distance) P-C4' energy: -46.708 flat angles C4'-P-C4' energy: -43.529 flat angles P-C4'-P energy: -38.031 tors. eta vs tors. theta energy: -42.848 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: 9 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -568.196377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.196377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.196377 (E_RNA) where: Base-Base interactions energy: -364.313 where: short stacking energy: -179.242 Base-Backbone interact. energy: -0.215 local terms energy: -203.668499 where: bonds (distance) C4'-P energy: -43.183 bonds (distance) P-C4' energy: -46.516 flat angles C4'-P-C4' energy: -40.011 flat angles P-C4'-P energy: -33.481 tors. eta vs tors. theta energy: -40.477 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: 1 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -558.616046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.616046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.616046 (E_RNA) where: Base-Base interactions energy: -355.981 where: short stacking energy: -176.301 Base-Backbone interact. energy: 0.185 local terms energy: -202.820495 where: bonds (distance) C4'-P energy: -45.502 bonds (distance) P-C4' energy: -33.154 flat angles C4'-P-C4' energy: -41.762 flat angles P-C4'-P energy: -35.814 tors. eta vs tors. theta energy: -46.590 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: 7, replica: 5 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -453.863282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.863282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.863282 (E_RNA) where: Base-Base interactions energy: -271.901 where: short stacking energy: -135.259 Base-Backbone interact. energy: -1.624 local terms energy: -180.338116 where: bonds (distance) C4'-P energy: -40.658 bonds (distance) P-C4' energy: -43.157 flat angles C4'-P-C4' energy: -41.291 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -28.074 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: 8, replica: 10 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -407.354837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.354837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.354837 (E_RNA) where: Base-Base interactions energy: -241.541 where: short stacking energy: -127.743 Base-Backbone interact. energy: -1.272 local terms energy: -164.542112 where: bonds (distance) C4'-P energy: -38.830 bonds (distance) P-C4' energy: -38.887 flat angles C4'-P-C4' energy: -36.627 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -28.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -220.254821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.254821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.254821 (E_RNA) where: Base-Base interactions energy: -84.022 where: short stacking energy: -76.617 Base-Backbone interact. energy: -0.578 local terms energy: -135.654579 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -48.417 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -4.143 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: 6 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -262.143468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.143468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.143468 (E_RNA) where: Base-Base interactions energy: -125.794 where: short stacking energy: -79.712 Base-Backbone interact. energy: 0.634 local terms energy: -136.982899 where: bonds (distance) C4'-P energy: -41.635 bonds (distance) P-C4' energy: -40.012 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -1.971 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: 4 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -772.974378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.974378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.974378 (E_RNA) where: Base-Base interactions energy: -520.108 where: short stacking energy: -241.080 Base-Backbone interact. energy: -1.349 local terms energy: -251.517540 where: bonds (distance) C4'-P energy: -52.259 bonds (distance) P-C4' energy: -44.216 flat angles C4'-P-C4' energy: -50.182 flat angles P-C4'-P energy: -34.182 tors. eta vs tors. theta energy: -70.679 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: 7 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -675.486690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.486690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.486690 (E_RNA) where: Base-Base interactions energy: -442.642 where: short stacking energy: -202.281 Base-Backbone interact. energy: -1.255 local terms energy: -231.589220 where: bonds (distance) C4'-P energy: -34.894 bonds (distance) P-C4' energy: -53.461 flat angles C4'-P-C4' energy: -53.859 flat angles P-C4'-P energy: -32.237 tors. eta vs tors. theta energy: -57.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -659.054198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.054198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.054198 (E_RNA) where: Base-Base interactions energy: -436.170 where: short stacking energy: -200.752 Base-Backbone interact. energy: -0.233 local terms energy: -222.651587 where: bonds (distance) C4'-P energy: -41.961 bonds (distance) P-C4' energy: -45.063 flat angles C4'-P-C4' energy: -51.061 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -57.122 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: 4, replica: 2 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -568.469401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.469401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.469401 (E_RNA) where: Base-Base interactions energy: -348.121 where: short stacking energy: -174.000 Base-Backbone interact. energy: -1.977 local terms energy: -218.371626 where: bonds (distance) C4'-P energy: -44.059 bonds (distance) P-C4' energy: -47.931 flat angles C4'-P-C4' energy: -42.492 flat angles P-C4'-P energy: -32.276 tors. eta vs tors. theta energy: -51.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -537.159023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.159023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.159023 (E_RNA) where: Base-Base interactions energy: -341.467 where: short stacking energy: -163.766 Base-Backbone interact. energy: -0.107 local terms energy: -195.584789 where: bonds (distance) C4'-P energy: -41.859 bonds (distance) P-C4' energy: -40.838 flat angles C4'-P-C4' energy: -42.468 flat angles P-C4'-P energy: -28.850 tors. eta vs tors. theta energy: -41.570 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: 6, replica: 1 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -555.827271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.827271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.827271 (E_RNA) where: Base-Base interactions energy: -363.218 where: short stacking energy: -180.651 Base-Backbone interact. energy: -0.300 local terms energy: -192.309476 where: bonds (distance) C4'-P energy: -34.922 bonds (distance) P-C4' energy: -46.550 flat angles C4'-P-C4' energy: -41.023 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -51.486 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: 7, replica: 5 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -463.515231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.515231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.515231 (E_RNA) where: Base-Base interactions energy: -293.523 where: short stacking energy: -138.465 Base-Backbone interact. energy: -1.144 local terms energy: -168.847736 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -36.497 flat angles C4'-P-C4' energy: -42.184 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -37.624 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: 8, replica: 10 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -373.831585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.831585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.831585 (E_RNA) where: Base-Base interactions energy: -219.933 where: short stacking energy: -114.784 Base-Backbone interact. energy: -1.868 local terms energy: -152.031144 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -35.087 flat angles C4'-P-C4' energy: -42.700 flat angles P-C4'-P energy: -29.758 tors. eta vs tors. theta energy: -18.963 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: 9, replica: 3 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -217.868105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.868105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.868105 (E_RNA) where: Base-Base interactions energy: -80.407 where: short stacking energy: -65.697 Base-Backbone interact. energy: -0.356 local terms energy: -137.104724 where: bonds (distance) C4'-P energy: -37.075 bonds (distance) P-C4' energy: -39.444 flat angles C4'-P-C4' energy: -38.055 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -8.717 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: 6 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -235.749590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.749590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.749590 (E_RNA) where: Base-Base interactions energy: -112.910 where: short stacking energy: -69.750 Base-Backbone interact. energy: -1.575 local terms energy: -121.264761 where: bonds (distance) C4'-P energy: -50.004 bonds (distance) P-C4' energy: -32.757 flat angles C4'-P-C4' energy: -21.887 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -1.551 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: 1, replica: 4 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -783.712627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.712627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.712627 (E_RNA) where: Base-Base interactions energy: -533.290 where: short stacking energy: -249.467 Base-Backbone interact. energy: -0.576 local terms energy: -249.846305 where: bonds (distance) C4'-P energy: -38.232 bonds (distance) P-C4' energy: -51.572 flat angles C4'-P-C4' energy: -51.302 flat angles P-C4'-P energy: -38.711 tors. eta vs tors. theta energy: -70.028 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: 7 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -677.888400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.888400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.888400 (E_RNA) where: Base-Base interactions energy: -440.886 where: short stacking energy: -214.572 Base-Backbone interact. energy: -1.614 local terms energy: -235.388447 where: bonds (distance) C4'-P energy: -46.958 bonds (distance) P-C4' energy: -41.560 flat angles C4'-P-C4' energy: -51.651 flat angles P-C4'-P energy: -34.380 tors. eta vs tors. theta energy: -60.840 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: 3, replica: 8 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -670.004855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.004855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.004855 (E_RNA) where: Base-Base interactions energy: -442.040 where: short stacking energy: -202.943 Base-Backbone interact. energy: -0.787 local terms energy: -227.177616 where: bonds (distance) C4'-P energy: -47.016 bonds (distance) P-C4' energy: -40.496 flat angles C4'-P-C4' energy: -48.731 flat angles P-C4'-P energy: -31.863 tors. eta vs tors. theta energy: -59.071 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: 4, replica: 2 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -583.638897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.638897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.638897 (E_RNA) where: Base-Base interactions energy: -363.959 where: short stacking energy: -192.528 Base-Backbone interact. energy: -3.253 local terms energy: -216.426160 where: bonds (distance) C4'-P energy: -46.198 bonds (distance) P-C4' energy: -41.176 flat angles C4'-P-C4' energy: -49.379 flat angles P-C4'-P energy: -28.967 tors. eta vs tors. theta energy: -50.706 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: 1 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -585.433361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.433361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.433361 (E_RNA) where: Base-Base interactions energy: -382.770 where: short stacking energy: -189.141 Base-Backbone interact. energy: -0.318 local terms energy: -202.345616 where: bonds (distance) C4'-P energy: -40.582 bonds (distance) P-C4' energy: -48.820 flat angles C4'-P-C4' energy: -44.653 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -44.984 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: 6, replica: 9 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -488.979634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.979634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.979634 (E_RNA) where: Base-Base interactions energy: -304.241 where: short stacking energy: -158.880 Base-Backbone interact. energy: 4.491 local terms energy: -189.229827 where: bonds (distance) C4'-P energy: -42.580 bonds (distance) P-C4' energy: -38.558 flat angles C4'-P-C4' energy: -42.592 flat angles P-C4'-P energy: -30.530 tors. eta vs tors. theta energy: -34.969 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: 7, replica: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -484.718546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.718546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.718546 (E_RNA) where: Base-Base interactions energy: -304.210 where: short stacking energy: -146.507 Base-Backbone interact. energy: -0.570 local terms energy: -179.938325 where: bonds (distance) C4'-P energy: -40.969 bonds (distance) P-C4' energy: -40.805 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -29.531 tors. eta vs tors. theta energy: -34.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -400.612040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.612040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.612040 (E_RNA) where: Base-Base interactions energy: -246.073 where: short stacking energy: -116.599 Base-Backbone interact. energy: -0.727 local terms energy: -153.811804 where: bonds (distance) C4'-P energy: -35.250 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -41.072 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -22.208 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: 3 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -232.993517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.993517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.993517 (E_RNA) where: Base-Base interactions energy: -105.619 where: short stacking energy: -79.015 Base-Backbone interact. energy: 0.459 local terms energy: -127.833192 where: bonds (distance) C4'-P energy: -33.207 bonds (distance) P-C4' energy: -43.698 flat angles C4'-P-C4' energy: -36.047 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: 8.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -204.048056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.048056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.048056 (E_RNA) where: Base-Base interactions energy: -67.463 where: short stacking energy: -52.204 Base-Backbone interact. energy: -0.788 local terms energy: -135.796949 where: bonds (distance) C4'-P energy: -33.220 bonds (distance) P-C4' energy: -50.156 flat angles C4'-P-C4' energy: -36.061 flat angles P-C4'-P energy: -28.286 tors. eta vs tors. theta energy: 11.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -770.723723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.723723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.723723 (E_RNA) where: Base-Base interactions energy: -514.908 where: short stacking energy: -241.461 Base-Backbone interact. energy: 0.768 local terms energy: -256.583929 where: bonds (distance) C4'-P energy: -48.376 bonds (distance) P-C4' energy: -43.499 flat angles C4'-P-C4' energy: -52.768 flat angles P-C4'-P energy: -39.927 tors. eta vs tors. theta energy: -72.014 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: 2, replica: 8 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -680.863256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.863256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.863256 (E_RNA) where: Base-Base interactions energy: -445.296 where: short stacking energy: -224.579 Base-Backbone interact. energy: -1.651 local terms energy: -233.915925 where: bonds (distance) C4'-P energy: -40.636 bonds (distance) P-C4' energy: -46.579 flat angles C4'-P-C4' energy: -52.559 flat angles P-C4'-P energy: -34.668 tors. eta vs tors. theta energy: -59.476 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: 3, replica: 7 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -644.433490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.433490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.433490 (E_RNA) where: Base-Base interactions energy: -427.673 where: short stacking energy: -186.171 Base-Backbone interact. energy: -2.381 local terms energy: -214.379572 where: bonds (distance) C4'-P energy: -37.637 bonds (distance) P-C4' energy: -40.500 flat angles C4'-P-C4' energy: -50.391 flat angles P-C4'-P energy: -31.725 tors. eta vs tors. theta energy: -54.127 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: 4, replica: 1 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -632.349421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.349421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.349421 (E_RNA) where: Base-Base interactions energy: -397.710 where: short stacking energy: -194.893 Base-Backbone interact. energy: -1.141 local terms energy: -233.498184 where: bonds (distance) C4'-P energy: -45.569 bonds (distance) P-C4' energy: -48.054 flat angles C4'-P-C4' energy: -49.174 flat angles P-C4'-P energy: -35.187 tors. eta vs tors. theta energy: -55.514 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: 2 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -555.633986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.633986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.633986 (E_RNA) where: Base-Base interactions energy: -357.961 where: short stacking energy: -189.636 Base-Backbone interact. energy: 0.501 local terms energy: -198.173931 where: bonds (distance) C4'-P energy: -36.905 bonds (distance) P-C4' energy: -46.864 flat angles C4'-P-C4' energy: -38.689 flat angles P-C4'-P energy: -29.075 tors. eta vs tors. theta energy: -46.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -522.289561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.289561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.289561 (E_RNA) where: Base-Base interactions energy: -328.956 where: short stacking energy: -161.224 Base-Backbone interact. energy: -1.119 local terms energy: -192.214948 where: bonds (distance) C4'-P energy: -46.687 bonds (distance) P-C4' energy: -41.470 flat angles C4'-P-C4' energy: -38.008 flat angles P-C4'-P energy: -28.628 tors. eta vs tors. theta energy: -37.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -482.887879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.887879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.887879 (E_RNA) where: Base-Base interactions energy: -302.216 where: short stacking energy: -138.654 Base-Backbone interact. energy: -1.218 local terms energy: -179.454048 where: bonds (distance) C4'-P energy: -40.287 bonds (distance) P-C4' energy: -40.540 flat angles C4'-P-C4' energy: -42.503 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -33.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -379.777251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.777251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.777251 (E_RNA) where: Base-Base interactions energy: -216.300 where: short stacking energy: -118.688 Base-Backbone interact. energy: -0.892 local terms energy: -162.585414 where: bonds (distance) C4'-P energy: -36.918 bonds (distance) P-C4' energy: -43.695 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -24.929 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: 9, replica: 3 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -273.634189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.634189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.634189 (E_RNA) where: Base-Base interactions energy: -139.959 where: short stacking energy: -90.429 Base-Backbone interact. energy: 0.665 local terms energy: -134.340921 where: bonds (distance) C4'-P energy: -35.492 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -35.477 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -6.820 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: 10, replica: 6 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -209.764010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.764010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.764010 (E_RNA) where: Base-Base interactions energy: -73.159 where: short stacking energy: -64.809 Base-Backbone interact. energy: -0.256 local terms energy: -136.348936 where: bonds (distance) C4'-P energy: -33.962 bonds (distance) P-C4' energy: -39.476 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -35.604 tors. eta vs tors. theta energy: 5.566 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: 1, replica: 4 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -771.874055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.874055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.874055 (E_RNA) where: Base-Base interactions energy: -517.323 where: short stacking energy: -241.486 Base-Backbone interact. energy: -1.422 local terms energy: -253.129341 where: bonds (distance) C4'-P energy: -43.559 bonds (distance) P-C4' energy: -45.947 flat angles C4'-P-C4' energy: -52.842 flat angles P-C4'-P energy: -36.901 tors. eta vs tors. theta energy: -73.880 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: 2, replica: 8 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -680.014765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.014765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.014765 (E_RNA) where: Base-Base interactions energy: -445.035 where: short stacking energy: -222.257 Base-Backbone interact. energy: 0.272 local terms energy: -235.251408 where: bonds (distance) C4'-P energy: -45.999 bonds (distance) P-C4' energy: -40.005 flat angles C4'-P-C4' energy: -49.155 flat angles P-C4'-P energy: -36.613 tors. eta vs tors. theta energy: -63.479 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: 3, replica: 7 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -657.739365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.739365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.739365 (E_RNA) where: Base-Base interactions energy: -424.812 where: short stacking energy: -202.024 Base-Backbone interact. energy: -0.649 local terms energy: -232.278455 where: bonds (distance) C4'-P energy: -43.190 bonds (distance) P-C4' energy: -51.445 flat angles C4'-P-C4' energy: -44.152 flat angles P-C4'-P energy: -35.550 tors. eta vs tors. theta energy: -57.942 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: 1 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -629.846936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.846936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.846936 (E_RNA) where: Base-Base interactions energy: -414.641 where: short stacking energy: -199.039 Base-Backbone interact. energy: -0.549 local terms energy: -214.656475 where: bonds (distance) C4'-P energy: -39.345 bonds (distance) P-C4' energy: -39.884 flat angles C4'-P-C4' energy: -50.547 flat angles P-C4'-P energy: -27.657 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: 5, replica: 2 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -535.235226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.235226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.235226 (E_RNA) where: Base-Base interactions energy: -326.031 where: short stacking energy: -173.396 Base-Backbone interact. energy: -1.984 local terms energy: -207.220685 where: bonds (distance) C4'-P energy: -42.804 bonds (distance) P-C4' energy: -51.183 flat angles C4'-P-C4' energy: -35.566 flat angles P-C4'-P energy: -32.072 tors. eta vs tors. theta energy: -45.595 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: 5 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -513.686615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.686615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.686615 (E_RNA) where: Base-Base interactions energy: -343.618 where: short stacking energy: -161.108 Base-Backbone interact. energy: -0.735 local terms energy: -169.332676 where: bonds (distance) C4'-P energy: -31.363 bonds (distance) P-C4' energy: -36.473 flat angles C4'-P-C4' energy: -42.759 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -35.065 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: 7, replica: 9 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -470.104228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.104228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.104228 (E_RNA) where: Base-Base interactions energy: -284.463 where: short stacking energy: -135.678 Base-Backbone interact. energy: 0.740 local terms energy: -186.381344 where: bonds (distance) C4'-P energy: -38.428 bonds (distance) P-C4' energy: -40.414 flat angles C4'-P-C4' energy: -42.654 flat angles P-C4'-P energy: -29.905 tors. eta vs tors. theta energy: -34.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -416.891786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.891786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.891786 (E_RNA) where: Base-Base interactions energy: -241.045 where: short stacking energy: -134.402 Base-Backbone interact. energy: -0.392 local terms energy: -175.454646 where: bonds (distance) C4'-P energy: -44.565 bonds (distance) P-C4' energy: -38.465 flat angles C4'-P-C4' energy: -38.148 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -28.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -302.662625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.662625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.662625 (E_RNA) where: Base-Base interactions energy: -178.532 where: short stacking energy: -80.425 Base-Backbone interact. energy: -0.927 local terms energy: -123.202908 where: bonds (distance) C4'-P energy: -38.617 bonds (distance) P-C4' energy: -33.996 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: 1.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -195.580566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.580566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.580566 (E_RNA) where: Base-Base interactions energy: -68.489 where: short stacking energy: -44.913 Base-Backbone interact. energy: 0.319 local terms energy: -127.410271 where: bonds (distance) C4'-P energy: -42.120 bonds (distance) P-C4' energy: -43.355 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: 9.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -766.816744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.816744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.816744 (E_RNA) where: Base-Base interactions energy: -518.009 where: short stacking energy: -255.448 Base-Backbone interact. energy: -1.511 local terms energy: -247.297229 where: bonds (distance) C4'-P energy: -43.392 bonds (distance) P-C4' energy: -41.218 flat angles C4'-P-C4' energy: -52.043 flat angles P-C4'-P energy: -34.384 tors. eta vs tors. theta energy: -76.260 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: 2, replica: 7 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -682.098079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.098079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.098079 (E_RNA) where: Base-Base interactions energy: -454.101 where: short stacking energy: -225.122 Base-Backbone interact. energy: -0.281 local terms energy: -227.716926 where: bonds (distance) C4'-P energy: -40.403 bonds (distance) P-C4' energy: -47.106 flat angles C4'-P-C4' energy: -48.421 flat angles P-C4'-P energy: -34.454 tors. eta vs tors. theta energy: -57.333 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: 3, replica: 8 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -660.564365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.564365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.564365 (E_RNA) where: Base-Base interactions energy: -429.404 where: short stacking energy: -204.165 Base-Backbone interact. energy: -0.981 local terms energy: -230.180108 where: bonds (distance) C4'-P energy: -48.460 bonds (distance) P-C4' energy: -50.210 flat angles C4'-P-C4' energy: -48.547 flat angles P-C4'-P energy: -34.100 tors. eta vs tors. theta energy: -48.863 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: 155 Temperature: 1.050000 Total energy: -664.351581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.351581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.351581 (E_RNA) where: Base-Base interactions energy: -435.880 where: short stacking energy: -200.425 Base-Backbone interact. energy: 0.678 local terms energy: -229.149561 where: bonds (distance) C4'-P energy: -41.838 bonds (distance) P-C4' energy: -45.960 flat angles C4'-P-C4' energy: -50.140 flat angles P-C4'-P energy: -34.625 tors. eta vs tors. theta energy: -56.586 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: 5, replica: 2 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -526.585428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.585428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.585428 (E_RNA) where: Base-Base interactions energy: -324.616 where: short stacking energy: -162.037 Base-Backbone interact. energy: -0.161 local terms energy: -201.809009 where: bonds (distance) C4'-P energy: -37.273 bonds (distance) P-C4' energy: -45.208 flat angles C4'-P-C4' energy: -48.365 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -45.504 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: 5 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -565.924934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.924934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.924934 (E_RNA) where: Base-Base interactions energy: -370.172 where: short stacking energy: -181.453 Base-Backbone interact. energy: -1.605 local terms energy: -194.148129 where: bonds (distance) C4'-P energy: -38.161 bonds (distance) P-C4' energy: -42.684 flat angles C4'-P-C4' energy: -46.782 flat angles P-C4'-P energy: -28.005 tors. eta vs tors. theta energy: -38.516 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: 7, replica: 9 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -439.673565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.673565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.673565 (E_RNA) where: Base-Base interactions energy: -267.695 where: short stacking energy: -160.616 Base-Backbone interact. energy: 0.940 local terms energy: -172.919397 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -41.598 flat angles C4'-P-C4' energy: -41.743 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -36.206 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: 8, replica: 10 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -401.994252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.994252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.994252 (E_RNA) where: Base-Base interactions energy: -241.684 where: short stacking energy: -114.739 Base-Backbone interact. energy: -1.217 local terms energy: -159.092744 where: bonds (distance) C4'-P energy: -44.723 bonds (distance) P-C4' energy: -34.052 flat angles C4'-P-C4' energy: -45.530 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -17.104 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: 9, replica: 3 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -312.456210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.456210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.456210 (E_RNA) where: Base-Base interactions energy: -164.975 where: short stacking energy: -101.326 Base-Backbone interact. energy: -1.532 local terms energy: -145.949005 where: bonds (distance) C4'-P energy: -43.818 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -21.578 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: 10, replica: 6 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -214.726030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.726030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.726030 (E_RNA) where: Base-Base interactions energy: -78.623 where: short stacking energy: -73.706 Base-Backbone interact. energy: -1.304 local terms energy: -134.798960 where: bonds (distance) C4'-P energy: -33.779 bonds (distance) P-C4' energy: -34.899 flat angles C4'-P-C4' energy: -38.976 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -7.632 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: 1, replica: 4 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -767.239458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.239458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.239458 (E_RNA) where: Base-Base interactions energy: -513.448 where: short stacking energy: -245.665 Base-Backbone interact. energy: -0.115 local terms energy: -253.676667 where: bonds (distance) C4'-P energy: -44.501 bonds (distance) P-C4' energy: -42.842 flat angles C4'-P-C4' energy: -48.987 flat angles P-C4'-P energy: -41.022 tors. eta vs tors. theta energy: -76.324 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: 7 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -685.210278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.210278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.210278 (E_RNA) where: Base-Base interactions energy: -460.519 where: short stacking energy: -214.056 Base-Backbone interact. energy: -0.605 local terms energy: -224.086477 where: bonds (distance) C4'-P energy: -40.246 bonds (distance) P-C4' energy: -47.885 flat angles C4'-P-C4' energy: -46.583 flat angles P-C4'-P energy: -27.985 tors. eta vs tors. theta energy: -61.389 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: 3, replica: 1 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -701.246911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.246911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.246911 (E_RNA) where: Base-Base interactions energy: -464.771 where: short stacking energy: -205.468 Base-Backbone interact. energy: -2.164 local terms energy: -234.311569 where: bonds (distance) C4'-P energy: -40.443 bonds (distance) P-C4' energy: -45.222 flat angles C4'-P-C4' energy: -53.056 flat angles P-C4'-P energy: -31.338 tors. eta vs tors. theta energy: -64.253 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: 8 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -629.352103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.352103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.352103 (E_RNA) where: Base-Base interactions energy: -400.429 where: short stacking energy: -201.190 Base-Backbone interact. energy: -2.138 local terms energy: -226.784593 where: bonds (distance) C4'-P energy: -46.844 bonds (distance) P-C4' energy: -49.673 flat angles C4'-P-C4' energy: -40.575 flat angles P-C4'-P energy: -35.272 tors. eta vs tors. theta energy: -54.421 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: 5 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -550.652935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.652935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.652935 (E_RNA) where: Base-Base interactions energy: -359.214 where: short stacking energy: -156.726 Base-Backbone interact. energy: -0.983 local terms energy: -190.456027 where: bonds (distance) C4'-P energy: -38.400 bonds (distance) P-C4' energy: -48.930 flat angles C4'-P-C4' energy: -41.343 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -43.205 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: 6, replica: 2 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -497.505721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.505721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.505721 (E_RNA) where: Base-Base interactions energy: -295.950 where: short stacking energy: -146.690 Base-Backbone interact. energy: -0.779 local terms energy: -200.776672 where: bonds (distance) C4'-P energy: -46.989 bonds (distance) P-C4' energy: -45.013 flat angles C4'-P-C4' energy: -44.700 flat angles P-C4'-P energy: -30.018 tors. eta vs tors. theta energy: -34.057 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: 7, replica: 9 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -438.249265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.249265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.249265 (E_RNA) where: Base-Base interactions energy: -265.481 where: short stacking energy: -140.375 Base-Backbone interact. energy: -2.283 local terms energy: -170.485233 where: bonds (distance) C4'-P energy: -33.965 bonds (distance) P-C4' energy: -47.411 flat angles C4'-P-C4' energy: -37.106 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -26.827 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: 156 Temperature: 1.250000 Total energy: -321.898425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.898425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.898425 (E_RNA) where: Base-Base interactions energy: -158.542 where: short stacking energy: -95.345 Base-Backbone interact. energy: -0.464 local terms energy: -162.892325 where: bonds (distance) C4'-P energy: -42.854 bonds (distance) P-C4' energy: -46.394 flat angles C4'-P-C4' energy: -38.701 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -17.814 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: 156 Temperature: 1.300000 Total energy: -291.991857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.991857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.991857 (E_RNA) where: Base-Base interactions energy: -155.557 where: short stacking energy: -85.735 Base-Backbone interact. energy: -2.239 local terms energy: -134.196010 where: bonds (distance) C4'-P energy: -33.924 bonds (distance) P-C4' energy: -39.716 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -8.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -220.479490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.479490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.479490 (E_RNA) where: Base-Base interactions energy: -97.372 where: short stacking energy: -82.333 Base-Backbone interact. energy: 0.195 local terms energy: -123.302543 where: bonds (distance) C4'-P energy: -35.287 bonds (distance) P-C4' energy: -38.187 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -27.987 tors. eta vs tors. theta energy: 10.169 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: 1, replica: 4 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -774.408364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.408364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.408364 (E_RNA) where: Base-Base interactions energy: -527.208 where: short stacking energy: -246.766 Base-Backbone interact. energy: -1.968 local terms energy: -245.232231 where: bonds (distance) C4'-P energy: -40.761 bonds (distance) P-C4' energy: -41.607 flat angles C4'-P-C4' energy: -51.190 flat angles P-C4'-P energy: -36.852 tors. eta vs tors. theta energy: -74.822 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: 2, replica: 1 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -721.394265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.394265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.394265 (E_RNA) where: Base-Base interactions energy: -481.606 where: short stacking energy: -210.137 Base-Backbone interact. energy: -0.474 local terms energy: -239.314295 where: bonds (distance) C4'-P energy: -44.032 bonds (distance) P-C4' energy: -42.823 flat angles C4'-P-C4' energy: -49.796 flat angles P-C4'-P energy: -36.000 tors. eta vs tors. theta energy: -66.664 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: 7 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -662.668056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.668056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.668056 (E_RNA) where: Base-Base interactions energy: -458.928 where: short stacking energy: -210.114 Base-Backbone interact. energy: -2.081 local terms energy: -201.658579 where: bonds (distance) C4'-P energy: -36.760 bonds (distance) P-C4' energy: -45.678 flat angles C4'-P-C4' energy: -44.563 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -48.626 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: 5 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -564.732857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.732857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.732857 (E_RNA) where: Base-Base interactions energy: -358.800 where: short stacking energy: -159.365 Base-Backbone interact. energy: 0.434 local terms energy: -206.367651 where: bonds (distance) C4'-P energy: -46.796 bonds (distance) P-C4' energy: -43.856 flat angles C4'-P-C4' energy: -40.645 flat angles P-C4'-P energy: -35.927 tors. eta vs tors. theta energy: -39.143 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: 8 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -604.543165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.543165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.543165 (E_RNA) where: Base-Base interactions energy: -392.289 where: short stacking energy: -184.670 Base-Backbone interact. energy: 0.670 local terms energy: -212.924873 where: bonds (distance) C4'-P energy: -41.781 bonds (distance) P-C4' energy: -45.383 flat angles C4'-P-C4' energy: -44.049 flat angles P-C4'-P energy: -31.275 tors. eta vs tors. theta energy: -50.437 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: 6, replica: 2 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -550.060926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.060926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.060926 (E_RNA) where: Base-Base interactions energy: -361.875 where: short stacking energy: -166.470 Base-Backbone interact. energy: -0.851 local terms energy: -187.335343 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -39.188 flat angles C4'-P-C4' energy: -40.847 flat angles P-C4'-P energy: -30.809 tors. eta vs tors. theta energy: -48.245 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: 9 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -436.746348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.746348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.746348 (E_RNA) where: Base-Base interactions energy: -268.253 where: short stacking energy: -143.899 Base-Backbone interact. energy: -1.468 local terms energy: -167.025027 where: bonds (distance) C4'-P energy: -40.049 bonds (distance) P-C4' energy: -37.250 flat angles C4'-P-C4' energy: -42.500 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -28.275 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: 10 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -306.073810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.073810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.073810 (E_RNA) where: Base-Base interactions energy: -165.371 where: short stacking energy: -98.661 Base-Backbone interact. energy: -1.617 local terms energy: -139.085946 where: bonds (distance) C4'-P energy: -37.475 bonds (distance) P-C4' energy: -36.175 flat angles C4'-P-C4' energy: -41.790 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -5.694 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: 3 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -288.581420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.581420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.581420 (E_RNA) where: Base-Base interactions energy: -151.337 where: short stacking energy: -85.683 Base-Backbone interact. energy: -0.966 local terms energy: -136.277763 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -41.029 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -10.673 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: 10, replica: 6 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -208.170258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.170258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.170258 (E_RNA) where: Base-Base interactions energy: -60.292 where: short stacking energy: -62.392 Base-Backbone interact. energy: -0.548 local terms energy: -147.329609 where: bonds (distance) C4'-P energy: -42.000 bonds (distance) P-C4' energy: -43.936 flat angles C4'-P-C4' energy: -46.180 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -0.768 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: 1, replica: 4 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -778.113270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.113270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.113270 (E_RNA) where: Base-Base interactions energy: -523.574 where: short stacking energy: -239.025 Base-Backbone interact. energy: -0.054 local terms energy: -254.484652 where: bonds (distance) C4'-P energy: -42.927 bonds (distance) P-C4' energy: -49.147 flat angles C4'-P-C4' energy: -59.388 flat angles P-C4'-P energy: -30.385 tors. eta vs tors. theta energy: -72.638 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: 2, replica: 1 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -707.369451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.369451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.369451 (E_RNA) where: Base-Base interactions energy: -457.407 where: short stacking energy: -219.122 Base-Backbone interact. energy: 0.007 local terms energy: -249.968978 where: bonds (distance) C4'-P energy: -46.128 bonds (distance) P-C4' energy: -47.463 flat angles C4'-P-C4' energy: -53.096 flat angles P-C4'-P energy: -38.855 tors. eta vs tors. theta energy: -64.427 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: 7 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -674.900449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.900449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.900449 (E_RNA) where: Base-Base interactions energy: -443.087 where: short stacking energy: -210.742 Base-Backbone interact. energy: -3.044 local terms energy: -228.768546 where: bonds (distance) C4'-P energy: -44.235 bonds (distance) P-C4' energy: -47.571 flat angles C4'-P-C4' energy: -46.302 flat angles P-C4'-P energy: -33.265 tors. eta vs tors. theta energy: -57.395 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: 4, replica: 5 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -563.304979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.304979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.304979 (E_RNA) where: Base-Base interactions energy: -358.057 where: short stacking energy: -175.098 Base-Backbone interact. energy: -0.578 local terms energy: -204.670268 where: bonds (distance) C4'-P energy: -42.536 bonds (distance) P-C4' energy: -44.358 flat angles C4'-P-C4' energy: -48.104 flat angles P-C4'-P energy: -28.343 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: 5, replica: 2 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -549.712710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.712710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.712710 (E_RNA) where: Base-Base interactions energy: -366.139 where: short stacking energy: -152.249 Base-Backbone interact. energy: 1.469 local terms energy: -185.042342 where: bonds (distance) C4'-P energy: -34.860 bonds (distance) P-C4' energy: -37.139 flat angles C4'-P-C4' energy: -45.107 flat angles P-C4'-P energy: -33.427 tors. eta vs tors. theta energy: -34.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -578.441506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.441506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.441506 (E_RNA) where: Base-Base interactions energy: -384.823 where: short stacking energy: -189.651 Base-Backbone interact. energy: -1.267 local terms energy: -192.352170 where: bonds (distance) C4'-P energy: -37.083 bonds (distance) P-C4' energy: -42.628 flat angles C4'-P-C4' energy: -34.782 flat angles P-C4'-P energy: -32.773 tors. eta vs tors. theta energy: -45.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -447.230410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.230410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.230410 (E_RNA) where: Base-Base interactions energy: -260.763 where: short stacking energy: -120.155 Base-Backbone interact. energy: -1.006 local terms energy: -185.461781 where: bonds (distance) C4'-P energy: -32.114 bonds (distance) P-C4' energy: -42.994 flat angles C4'-P-C4' energy: -48.312 flat angles P-C4'-P energy: -36.988 tors. eta vs tors. theta energy: -25.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -302.884810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.884810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.884810 (E_RNA) where: Base-Base interactions energy: -144.681 where: short stacking energy: -89.146 Base-Backbone interact. energy: -1.051 local terms energy: -157.153184 where: bonds (distance) C4'-P energy: -45.755 bonds (distance) P-C4' energy: -34.309 flat angles C4'-P-C4' energy: -39.301 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -11.950 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: 3 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -302.676518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.676518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.676518 (E_RNA) where: Base-Base interactions energy: -156.757 where: short stacking energy: -98.015 Base-Backbone interact. energy: -0.412 local terms energy: -145.507557 where: bonds (distance) C4'-P energy: -34.287 bonds (distance) P-C4' energy: -36.019 flat angles C4'-P-C4' energy: -36.637 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -16.381 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: 6 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -215.070109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.070109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.070109 (E_RNA) where: Base-Base interactions energy: -84.744 where: short stacking energy: -59.941 Base-Backbone interact. energy: -0.203 local terms energy: -130.123202 where: bonds (distance) C4'-P energy: -45.001 bonds (distance) P-C4' energy: -39.438 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: 0.888 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: 1, replica: 4 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -753.650130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.650130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.650130 (E_RNA) where: Base-Base interactions energy: -511.991 where: short stacking energy: -242.736 Base-Backbone interact. energy: -0.406 local terms energy: -241.253482 where: bonds (distance) C4'-P energy: -46.761 bonds (distance) P-C4' energy: -46.324 flat angles C4'-P-C4' energy: -46.282 flat angles P-C4'-P energy: -29.140 tors. eta vs tors. theta energy: -72.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -715.229336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.229336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.229336 (E_RNA) where: Base-Base interactions energy: -474.983 where: short stacking energy: -220.338 Base-Backbone interact. energy: -0.910 local terms energy: -239.336044 where: bonds (distance) C4'-P energy: -43.893 bonds (distance) P-C4' energy: -48.963 flat angles C4'-P-C4' energy: -48.705 flat angles P-C4'-P energy: -34.899 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: 3, replica: 7 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -670.332698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.332698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.332698 (E_RNA) where: Base-Base interactions energy: -456.651 where: short stacking energy: -199.251 Base-Backbone interact. energy: -0.942 local terms energy: -212.739673 where: bonds (distance) C4'-P energy: -35.547 bonds (distance) P-C4' energy: -42.847 flat angles C4'-P-C4' energy: -46.597 flat angles P-C4'-P energy: -34.299 tors. eta vs tors. theta energy: -53.450 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: 2 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -591.949623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.949623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.949623 (E_RNA) where: Base-Base interactions energy: -384.521 where: short stacking energy: -177.451 Base-Backbone interact. energy: -1.640 local terms energy: -205.788513 where: bonds (distance) C4'-P energy: -44.125 bonds (distance) P-C4' energy: -39.289 flat angles C4'-P-C4' energy: -46.286 flat angles P-C4'-P energy: -30.345 tors. eta vs tors. theta energy: -45.743 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: 5, replica: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -594.923522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.923522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.923522 (E_RNA) where: Base-Base interactions energy: -393.032 where: short stacking energy: -182.738 Base-Backbone interact. energy: -0.716 local terms energy: -201.175161 where: bonds (distance) C4'-P energy: -38.929 bonds (distance) P-C4' energy: -41.966 flat angles C4'-P-C4' energy: -42.835 flat angles P-C4'-P energy: -27.736 tors. eta vs tors. theta energy: -49.710 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: 8 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -594.240140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.240140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.240140 (E_RNA) where: Base-Base interactions energy: -387.610 where: short stacking energy: -187.169 Base-Backbone interact. energy: -1.441 local terms energy: -205.189645 where: bonds (distance) C4'-P energy: -42.405 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -45.279 flat angles P-C4'-P energy: -37.980 tors. eta vs tors. theta energy: -47.935 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: 7, replica: 9 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -458.756764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.756764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.756764 (E_RNA) where: Base-Base interactions energy: -280.757 where: short stacking energy: -139.429 Base-Backbone interact. energy: 0.827 local terms energy: -178.826913 where: bonds (distance) C4'-P energy: -37.313 bonds (distance) P-C4' energy: -37.207 flat angles C4'-P-C4' energy: -44.381 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -35.971 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: 8, replica: 3 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -329.518628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.518628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.518628 (E_RNA) where: Base-Base interactions energy: -169.063 where: short stacking energy: -101.496 Base-Backbone interact. energy: 0.285 local terms energy: -160.740110 where: bonds (distance) C4'-P energy: -41.140 bonds (distance) P-C4' energy: -39.222 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -20.194 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: 10 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -218.795879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.795879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.795879 (E_RNA) where: Base-Base interactions energy: -77.969 where: short stacking energy: -77.660 Base-Backbone interact. energy: -0.294 local terms energy: -140.532627 where: bonds (distance) C4'-P energy: -36.929 bonds (distance) P-C4' energy: -38.200 flat angles C4'-P-C4' energy: -44.115 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -7.280 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: 6 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -209.585402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.585402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.585402 (E_RNA) where: Base-Base interactions energy: -82.442 where: short stacking energy: -66.848 Base-Backbone interact. energy: -1.031 local terms energy: -126.111628 where: bonds (distance) C4'-P energy: -46.158 bonds (distance) P-C4' energy: -33.689 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: 1.717 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: 1, replica: 4 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -764.334314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.334314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.334314 (E_RNA) where: Base-Base interactions energy: -518.895 where: short stacking energy: -245.359 Base-Backbone interact. energy: -1.563 local terms energy: -243.876716 where: bonds (distance) C4'-P energy: -41.239 bonds (distance) P-C4' energy: -39.908 flat angles C4'-P-C4' energy: -47.583 flat angles P-C4'-P energy: -41.144 tors. eta vs tors. theta energy: -74.003 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: 2, replica: 1 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -720.236721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.236721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.236721 (E_RNA) where: Base-Base interactions energy: -474.502 where: short stacking energy: -229.706 Base-Backbone interact. energy: 0.366 local terms energy: -246.101021 where: bonds (distance) C4'-P energy: -46.482 bonds (distance) P-C4' energy: -46.687 flat angles C4'-P-C4' energy: -52.585 flat angles P-C4'-P energy: -33.975 tors. eta vs tors. theta energy: -66.372 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: 3, replica: 7 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -670.754545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.754545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.754545 (E_RNA) where: Base-Base interactions energy: -451.243 where: short stacking energy: -216.221 Base-Backbone interact. energy: -0.397 local terms energy: -219.114825 where: bonds (distance) C4'-P energy: -43.362 bonds (distance) P-C4' energy: -39.283 flat angles C4'-P-C4' energy: -51.117 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -63.199 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: 4, replica: 2 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -644.865665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.865665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.865665 (E_RNA) where: Base-Base interactions energy: -436.988 where: short stacking energy: -199.774 Base-Backbone interact. energy: -0.976 local terms energy: -206.901408 where: bonds (distance) C4'-P energy: -46.125 bonds (distance) P-C4' energy: -43.008 flat angles C4'-P-C4' energy: -44.534 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -48.672 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: 5, replica: 8 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -619.204793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.204793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.204793 (E_RNA) where: Base-Base interactions energy: -408.917 where: short stacking energy: -194.400 Base-Backbone interact. energy: -1.025 local terms energy: -209.262927 where: bonds (distance) C4'-P energy: -39.783 bonds (distance) P-C4' energy: -45.446 flat angles C4'-P-C4' energy: -46.695 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -52.537 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: 6, replica: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -566.291555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.291555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.291555 (E_RNA) where: Base-Base interactions energy: -359.705 where: short stacking energy: -164.762 Base-Backbone interact. energy: -0.896 local terms energy: -205.690933 where: bonds (distance) C4'-P energy: -45.256 bonds (distance) P-C4' energy: -36.443 flat angles C4'-P-C4' energy: -49.872 flat angles P-C4'-P energy: -33.436 tors. eta vs tors. theta energy: -40.684 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: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -479.187840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.187840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.187840 (E_RNA) where: Base-Base interactions energy: -306.866 where: short stacking energy: -153.219 Base-Backbone interact. energy: -0.197 local terms energy: -172.124736 where: bonds (distance) C4'-P energy: -46.640 bonds (distance) P-C4' energy: -40.642 flat angles C4'-P-C4' energy: -35.045 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -25.786 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: 8, replica: 3 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -307.539869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.539869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.539869 (E_RNA) where: Base-Base interactions energy: -159.397 where: short stacking energy: -101.971 Base-Backbone interact. energy: -0.874 local terms energy: -147.269107 where: bonds (distance) C4'-P energy: -38.689 bonds (distance) P-C4' energy: -41.657 flat angles C4'-P-C4' energy: -41.867 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -0.501 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: 6 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -224.300647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.300647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.300647 (E_RNA) where: Base-Base interactions energy: -76.159 where: short stacking energy: -55.520 Base-Backbone interact. energy: -3.299 local terms energy: -144.842115 where: bonds (distance) C4'-P energy: -36.515 bonds (distance) P-C4' energy: -47.463 flat angles C4'-P-C4' energy: -36.397 flat angles P-C4'-P energy: -31.250 tors. eta vs tors. theta energy: 6.783 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: 10, replica: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -221.911166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.911166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.911166 (E_RNA) where: Base-Base interactions energy: -81.775 where: short stacking energy: -66.343 Base-Backbone interact. energy: -0.733 local terms energy: -139.403785 where: bonds (distance) C4'-P energy: -31.801 bonds (distance) P-C4' energy: -49.723 flat angles C4'-P-C4' energy: -39.071 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -2.367 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: 4 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -762.777602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.777602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.777602 (E_RNA) where: Base-Base interactions energy: -502.716 where: short stacking energy: -238.436 Base-Backbone interact. energy: -1.600 local terms energy: -258.461487 where: bonds (distance) C4'-P energy: -48.184 bonds (distance) P-C4' energy: -52.612 flat angles C4'-P-C4' energy: -53.044 flat angles P-C4'-P energy: -28.613 tors. eta vs tors. theta energy: -76.009 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: 1 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -713.133098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.133098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.133098 (E_RNA) where: Base-Base interactions energy: -470.410 where: short stacking energy: -209.944 Base-Backbone interact. energy: -1.096 local terms energy: -241.626492 where: bonds (distance) C4'-P energy: -48.781 bonds (distance) P-C4' energy: -44.641 flat angles C4'-P-C4' energy: -50.992 flat angles P-C4'-P energy: -39.188 tors. eta vs tors. theta energy: -58.025 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: 7 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -687.438339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.438339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.438339 (E_RNA) where: Base-Base interactions energy: -448.668 where: short stacking energy: -220.574 Base-Backbone interact. energy: -0.580 local terms energy: -238.191114 where: bonds (distance) C4'-P energy: -46.197 bonds (distance) P-C4' energy: -44.567 flat angles C4'-P-C4' energy: -50.725 flat angles P-C4'-P energy: -36.390 tors. eta vs tors. theta energy: -60.313 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: 161 Temperature: 1.050000 Total energy: -621.253918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.253918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.253918 (E_RNA) where: Base-Base interactions energy: -408.613 where: short stacking energy: -203.381 Base-Backbone interact. energy: -1.114 local terms energy: -211.526173 where: bonds (distance) C4'-P energy: -40.039 bonds (distance) P-C4' energy: -41.742 flat angles C4'-P-C4' energy: -48.250 flat angles P-C4'-P energy: -34.222 tors. eta vs tors. theta energy: -47.272 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: 5, replica: 2 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -640.518114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.518114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.518114 (E_RNA) where: Base-Base interactions energy: -445.308 where: short stacking energy: -192.541 Base-Backbone interact. energy: -0.912 local terms energy: -194.298077 where: bonds (distance) C4'-P energy: -42.407 bonds (distance) P-C4' energy: -44.549 flat angles C4'-P-C4' energy: -44.922 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: -48.365 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: 5 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -553.780488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.780488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.780488 (E_RNA) where: Base-Base interactions energy: -366.812 where: short stacking energy: -181.427 Base-Backbone interact. energy: 0.599 local terms energy: -187.567163 where: bonds (distance) C4'-P energy: -37.496 bonds (distance) P-C4' energy: -41.171 flat angles C4'-P-C4' energy: -42.280 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -42.370 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: 9 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -451.187748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.187748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.187748 (E_RNA) where: Base-Base interactions energy: -275.477 where: short stacking energy: -147.462 Base-Backbone interact. energy: -2.242 local terms energy: -173.469047 where: bonds (distance) C4'-P energy: -37.874 bonds (distance) P-C4' energy: -34.989 flat angles C4'-P-C4' energy: -39.309 flat angles P-C4'-P energy: -30.799 tors. eta vs tors. theta energy: -30.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -312.806970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.806970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.806970 (E_RNA) where: Base-Base interactions energy: -145.803 where: short stacking energy: -91.273 Base-Backbone interact. energy: -0.518 local terms energy: -166.486306 where: bonds (distance) C4'-P energy: -41.877 bonds (distance) P-C4' energy: -50.009 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -13.965 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: 6 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -237.877141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.877141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.877141 (E_RNA) where: Base-Base interactions energy: -94.965 where: short stacking energy: -71.781 Base-Backbone interact. energy: -1.136 local terms energy: -141.776477 where: bonds (distance) C4'-P energy: -35.013 bonds (distance) P-C4' energy: -40.543 flat angles C4'-P-C4' energy: -35.104 flat angles P-C4'-P energy: -27.380 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: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -211.806027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.806027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.806027 (E_RNA) where: Base-Base interactions energy: -71.430 where: short stacking energy: -59.566 Base-Backbone interact. energy: -0.558 local terms energy: -139.818575 where: bonds (distance) C4'-P energy: -45.153 bonds (distance) P-C4' energy: -42.290 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -26.911 tors. eta vs tors. theta energy: 4.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -728.866425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.866425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.866425 (E_RNA) where: Base-Base interactions energy: -492.872 where: short stacking energy: -225.474 Base-Backbone interact. energy: -0.967 local terms energy: -235.027959 where: bonds (distance) C4'-P energy: -40.153 bonds (distance) P-C4' energy: -45.835 flat angles C4'-P-C4' energy: -46.878 flat angles P-C4'-P energy: -37.752 tors. eta vs tors. theta energy: -64.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -746.681087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.681087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.681087 (E_RNA) where: Base-Base interactions energy: -500.752 where: short stacking energy: -243.512 Base-Backbone interact. energy: -1.406 local terms energy: -244.523221 where: bonds (distance) C4'-P energy: -41.167 bonds (distance) P-C4' energy: -45.963 flat angles C4'-P-C4' energy: -53.391 flat angles P-C4'-P energy: -29.576 tors. eta vs tors. theta energy: -74.426 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: 7 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -656.496212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.496212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.496212 (E_RNA) where: Base-Base interactions energy: -432.795 where: short stacking energy: -203.071 Base-Backbone interact. energy: -1.780 local terms energy: -221.921062 where: bonds (distance) C4'-P energy: -46.445 bonds (distance) P-C4' energy: -41.907 flat angles C4'-P-C4' energy: -44.480 flat angles P-C4'-P energy: -33.723 tors. eta vs tors. theta energy: -55.366 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: 4, replica: 8 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -628.973189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.973189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.973189 (E_RNA) where: Base-Base interactions energy: -414.082 where: short stacking energy: -204.712 Base-Backbone interact. energy: -0.523 local terms energy: -214.367837 where: bonds (distance) C4'-P energy: -42.250 bonds (distance) P-C4' energy: -42.181 flat angles C4'-P-C4' energy: -44.242 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -59.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -635.438572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.438572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.438572 (E_RNA) where: Base-Base interactions energy: -421.464 where: short stacking energy: -189.389 Base-Backbone interact. energy: -0.074 local terms energy: -213.900123 where: bonds (distance) C4'-P energy: -43.648 bonds (distance) P-C4' energy: -42.014 flat angles C4'-P-C4' energy: -49.511 flat angles P-C4'-P energy: -29.546 tors. eta vs tors. theta energy: -49.180 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: 6, replica: 5 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -583.791324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.791324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.791324 (E_RNA) where: Base-Base interactions energy: -388.448 where: short stacking energy: -179.512 Base-Backbone interact. energy: -0.034 local terms energy: -195.309450 where: bonds (distance) C4'-P energy: -37.300 bonds (distance) P-C4' energy: -39.456 flat angles C4'-P-C4' energy: -45.065 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -46.365 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: 9 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -425.281334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.281334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.281334 (E_RNA) where: Base-Base interactions energy: -256.868 where: short stacking energy: -128.010 Base-Backbone interact. energy: -0.896 local terms energy: -167.517842 where: bonds (distance) C4'-P energy: -44.694 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -37.224 flat angles P-C4'-P energy: -31.103 tors. eta vs tors. theta energy: -22.719 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: 3 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -317.753540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.753540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.753540 (E_RNA) where: Base-Base interactions energy: -156.509 where: short stacking energy: -105.474 Base-Backbone interact. energy: -1.069 local terms energy: -160.175375 where: bonds (distance) C4'-P energy: -36.652 bonds (distance) P-C4' energy: -46.738 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -27.588 tors. eta vs tors. theta energy: -19.293 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: 9, replica: 6 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -241.130305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.130305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.130305 (E_RNA) where: Base-Base interactions energy: -110.639 where: short stacking energy: -101.955 Base-Backbone interact. energy: -1.761 local terms energy: -128.729734 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -39.710 flat angles C4'-P-C4' energy: -37.494 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -8.188 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: 10 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -220.313276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.313276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.313276 (E_RNA) where: Base-Base interactions energy: -97.773 where: short stacking energy: -77.593 Base-Backbone interact. energy: -0.491 local terms energy: -122.049871 where: bonds (distance) C4'-P energy: -32.383 bonds (distance) P-C4' energy: -42.161 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: 4.375 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: 1, replica: 1 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -738.238609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.238609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.238609 (E_RNA) where: Base-Base interactions energy: -504.991 where: short stacking energy: -219.983 Base-Backbone interact. energy: -0.124 local terms energy: -233.122846 where: bonds (distance) C4'-P energy: -41.099 bonds (distance) P-C4' energy: -48.653 flat angles C4'-P-C4' energy: -49.482 flat angles P-C4'-P energy: -29.168 tors. eta vs tors. theta energy: -64.720 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: 4 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -744.754118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.754118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.754118 (E_RNA) where: Base-Base interactions energy: -514.260 where: short stacking energy: -235.218 Base-Backbone interact. energy: -1.851 local terms energy: -228.642901 where: bonds (distance) C4'-P energy: -40.795 bonds (distance) P-C4' energy: -33.091 flat angles C4'-P-C4' energy: -52.584 flat angles P-C4'-P energy: -34.792 tors. eta vs tors. theta energy: -67.380 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: 7 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -656.345324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.345324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.345324 (E_RNA) where: Base-Base interactions energy: -446.012 where: short stacking energy: -205.987 Base-Backbone interact. energy: -1.458 local terms energy: -208.875288 where: bonds (distance) C4'-P energy: -34.618 bonds (distance) P-C4' energy: -49.763 flat angles C4'-P-C4' energy: -45.917 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -53.211 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: 2 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -621.612144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.612144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.612144 (E_RNA) where: Base-Base interactions energy: -419.359 where: short stacking energy: -193.258 Base-Backbone interact. energy: -0.362 local terms energy: -201.890775 where: bonds (distance) C4'-P energy: -39.983 bonds (distance) P-C4' energy: -37.499 flat angles C4'-P-C4' energy: -47.231 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -50.918 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: 5, replica: 8 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -600.285144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.285144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.285144 (E_RNA) where: Base-Base interactions energy: -396.047 where: short stacking energy: -174.534 Base-Backbone interact. energy: -0.556 local terms energy: -203.682686 where: bonds (distance) C4'-P energy: -38.023 bonds (distance) P-C4' energy: -39.511 flat angles C4'-P-C4' energy: -46.409 flat angles P-C4'-P energy: -33.573 tors. eta vs tors. theta energy: -46.167 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: 6, replica: 5 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -609.680273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.680273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.680273 (E_RNA) where: Base-Base interactions energy: -392.124 where: short stacking energy: -196.017 Base-Backbone interact. energy: -0.464 local terms energy: -217.092175 where: bonds (distance) C4'-P energy: -40.450 bonds (distance) P-C4' energy: -45.335 flat angles C4'-P-C4' energy: -45.340 flat angles P-C4'-P energy: -30.301 tors. eta vs tors. theta energy: -55.667 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: 7, replica: 9 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -465.593415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.593415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.593415 (E_RNA) where: Base-Base interactions energy: -300.644 where: short stacking energy: -125.540 Base-Backbone interact. energy: -1.500 local terms energy: -163.449713 where: bonds (distance) C4'-P energy: -36.752 bonds (distance) P-C4' energy: -44.543 flat angles C4'-P-C4' energy: -37.735 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -26.879 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: 8, replica: 6 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -238.399666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.399666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.399666 (E_RNA) where: Base-Base interactions energy: -90.689 where: short stacking energy: -81.121 Base-Backbone interact. energy: -0.166 local terms energy: -147.544187 where: bonds (distance) C4'-P energy: -35.704 bonds (distance) P-C4' energy: -44.196 flat angles C4'-P-C4' energy: -42.038 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -6.084 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: 3 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -285.429710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.429710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.429710 (E_RNA) where: Base-Base interactions energy: -131.762 where: short stacking energy: -70.800 Base-Backbone interact. energy: -1.190 local terms energy: -152.477758 where: bonds (distance) C4'-P energy: -48.762 bonds (distance) P-C4' energy: -44.032 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -28.400 tors. eta vs tors. theta energy: 0.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -196.393859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.393859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.393859 (E_RNA) where: Base-Base interactions energy: -74.709 where: short stacking energy: -75.762 Base-Backbone interact. energy: -1.247 local terms energy: -120.437891 where: bonds (distance) C4'-P energy: -39.190 bonds (distance) P-C4' energy: -33.311 flat angles C4'-P-C4' energy: -22.527 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -2.822 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: 1, replica: 4 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -766.188728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.188728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.188728 (E_RNA) where: Base-Base interactions energy: -525.902 where: short stacking energy: -239.532 Base-Backbone interact. energy: -0.094 local terms energy: -240.192667 where: bonds (distance) C4'-P energy: -47.548 bonds (distance) P-C4' energy: -38.679 flat angles C4'-P-C4' energy: -54.714 flat angles P-C4'-P energy: -35.693 tors. eta vs tors. theta energy: -63.560 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: 2, replica: 1 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -716.886178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.886178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.886178 (E_RNA) where: Base-Base interactions energy: -478.099 where: short stacking energy: -220.858 Base-Backbone interact. energy: -1.185 local terms energy: -237.602168 where: bonds (distance) C4'-P energy: -40.998 bonds (distance) P-C4' energy: -42.620 flat angles C4'-P-C4' energy: -53.429 flat angles P-C4'-P energy: -36.914 tors. eta vs tors. theta energy: -63.642 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: 7 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -694.025101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.025101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.025101 (E_RNA) where: Base-Base interactions energy: -483.162 where: short stacking energy: -191.038 Base-Backbone interact. energy: -2.698 local terms energy: -208.165401 where: bonds (distance) C4'-P energy: -42.063 bonds (distance) P-C4' energy: -41.600 flat angles C4'-P-C4' energy: -49.612 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -51.459 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: 2 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -673.918708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.918708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.918708 (E_RNA) where: Base-Base interactions energy: -449.406 where: short stacking energy: -215.397 Base-Backbone interact. energy: -0.803 local terms energy: -223.709784 where: bonds (distance) C4'-P energy: -37.090 bonds (distance) P-C4' energy: -43.941 flat angles C4'-P-C4' energy: -53.588 flat angles P-C4'-P energy: -30.407 tors. eta vs tors. theta energy: -58.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -607.866750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.866750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.866750 (E_RNA) where: Base-Base interactions energy: -411.773 where: short stacking energy: -192.200 Base-Backbone interact. energy: -1.347 local terms energy: -194.746822 where: bonds (distance) C4'-P energy: -36.220 bonds (distance) P-C4' energy: -45.615 flat angles C4'-P-C4' energy: -37.970 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -51.984 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: 6, replica: 5 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -568.541788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.541788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.541788 (E_RNA) where: Base-Base interactions energy: -367.814 where: short stacking energy: -175.892 Base-Backbone interact. energy: 0.090 local terms energy: -200.817839 where: bonds (distance) C4'-P energy: -37.757 bonds (distance) P-C4' energy: -40.515 flat angles C4'-P-C4' energy: -48.767 flat angles P-C4'-P energy: -31.344 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: 7, replica: 9 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -463.574849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.574849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.574849 (E_RNA) where: Base-Base interactions energy: -286.933 where: short stacking energy: -138.221 Base-Backbone interact. energy: -2.644 local terms energy: -173.997449 where: bonds (distance) C4'-P energy: -31.137 bonds (distance) P-C4' energy: -46.142 flat angles C4'-P-C4' energy: -42.034 flat angles P-C4'-P energy: -27.995 tors. eta vs tors. theta energy: -26.689 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: 8, replica: 6 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -261.094325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.094325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.094325 (E_RNA) where: Base-Base interactions energy: -106.398 where: short stacking energy: -86.755 Base-Backbone interact. energy: 0.961 local terms energy: -155.657677 where: bonds (distance) C4'-P energy: -38.164 bonds (distance) P-C4' energy: -46.319 flat angles C4'-P-C4' energy: -39.047 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -6.070 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: 9, replica: 3 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -329.829500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.829500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.829500 (E_RNA) where: Base-Base interactions energy: -175.780 where: short stacking energy: -96.599 Base-Backbone interact. energy: 1.964 local terms energy: -156.013281 where: bonds (distance) C4'-P energy: -37.704 bonds (distance) P-C4' energy: -41.583 flat angles C4'-P-C4' energy: -39.418 flat angles P-C4'-P energy: -26.648 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: 10, replica: 10 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -215.219714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.219714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.219714 (E_RNA) where: Base-Base interactions energy: -81.340 where: short stacking energy: -65.403 Base-Backbone interact. energy: -0.910 local terms energy: -132.969112 where: bonds (distance) C4'-P energy: -36.680 bonds (distance) P-C4' energy: -39.940 flat angles C4'-P-C4' energy: -36.911 flat angles P-C4'-P energy: -16.383 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: 4 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -760.727510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.727510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.727510 (E_RNA) where: Base-Base interactions energy: -516.303 where: short stacking energy: -229.745 Base-Backbone interact. energy: -0.208 local terms energy: -244.216461 where: bonds (distance) C4'-P energy: -47.884 bonds (distance) P-C4' energy: -42.030 flat angles C4'-P-C4' energy: -52.187 flat angles P-C4'-P energy: -35.679 tors. eta vs tors. theta energy: -66.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -716.368965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.368965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.368965 (E_RNA) where: Base-Base interactions energy: -487.082 where: short stacking energy: -214.661 Base-Backbone interact. energy: 0.587 local terms energy: -229.874054 where: bonds (distance) C4'-P energy: -45.581 bonds (distance) P-C4' energy: -41.476 flat angles C4'-P-C4' energy: -52.527 flat angles P-C4'-P energy: -35.551 tors. eta vs tors. theta energy: -54.740 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: 3, replica: 1 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -693.218075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.218075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.218075 (E_RNA) where: Base-Base interactions energy: -470.034 where: short stacking energy: -209.801 Base-Backbone interact. energy: 1.036 local terms energy: -224.219928 where: bonds (distance) C4'-P energy: -47.644 bonds (distance) P-C4' energy: -38.964 flat angles C4'-P-C4' energy: -44.583 flat angles P-C4'-P energy: -31.979 tors. eta vs tors. theta energy: -61.051 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: 2 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -678.400659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.400659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.400659 (E_RNA) where: Base-Base interactions energy: -456.786 where: short stacking energy: -218.958 Base-Backbone interact. energy: -0.381 local terms energy: -221.233989 where: bonds (distance) C4'-P energy: -36.458 bonds (distance) P-C4' energy: -41.208 flat angles C4'-P-C4' energy: -54.085 flat angles P-C4'-P energy: -36.494 tors. eta vs tors. theta energy: -52.989 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: 5, replica: 8 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -605.974364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.974364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.974364 (E_RNA) where: Base-Base interactions energy: -396.081 where: short stacking energy: -182.241 Base-Backbone interact. energy: -1.754 local terms energy: -208.139926 where: bonds (distance) C4'-P energy: -43.432 bonds (distance) P-C4' energy: -39.945 flat angles C4'-P-C4' energy: -49.542 flat angles P-C4'-P energy: -31.651 tors. eta vs tors. theta energy: -43.570 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: 6, replica: 5 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -576.683845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.683845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.683845 (E_RNA) where: Base-Base interactions energy: -375.283 where: short stacking energy: -180.081 Base-Backbone interact. energy: -1.136 local terms energy: -200.264488 where: bonds (distance) C4'-P energy: -35.145 bonds (distance) P-C4' energy: -50.500 flat angles C4'-P-C4' energy: -44.976 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -47.744 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: 7, replica: 9 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -428.911194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.911194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.911194 (E_RNA) where: Base-Base interactions energy: -269.053 where: short stacking energy: -136.920 Base-Backbone interact. energy: -0.471 local terms energy: -159.387006 where: bonds (distance) C4'-P energy: -37.511 bonds (distance) P-C4' energy: -37.285 flat angles C4'-P-C4' energy: -36.821 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -24.945 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: 8, replica: 3 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -333.140782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.140782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.140782 (E_RNA) where: Base-Base interactions energy: -174.944 where: short stacking energy: -106.905 Base-Backbone interact. energy: -0.345 local terms energy: -157.852310 where: bonds (distance) C4'-P energy: -30.080 bonds (distance) P-C4' energy: -45.374 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -30.140 tors. eta vs tors. theta energy: -20.979 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: 9, replica: 6 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -256.411275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.411275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.411275 (E_RNA) where: Base-Base interactions energy: -108.962 where: short stacking energy: -75.179 Base-Backbone interact. energy: -0.630 local terms energy: -146.818703 where: bonds (distance) C4'-P energy: -39.076 bonds (distance) P-C4' energy: -48.464 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -12.781 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: 10, replica: 10 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -204.291214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.291214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.291214 (E_RNA) where: Base-Base interactions energy: -65.580 where: short stacking energy: -61.754 Base-Backbone interact. energy: 1.412 local terms energy: -140.123509 where: bonds (distance) C4'-P energy: -39.282 bonds (distance) P-C4' energy: -36.382 flat angles C4'-P-C4' energy: -40.698 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -1.198 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: 7 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -734.254707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.254707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.254707 (E_RNA) where: Base-Base interactions energy: -494.661 where: short stacking energy: -210.332 Base-Backbone interact. energy: -2.099 local terms energy: -237.494287 where: bonds (distance) C4'-P energy: -46.795 bonds (distance) P-C4' energy: -46.918 flat angles C4'-P-C4' energy: -50.377 flat angles P-C4'-P energy: -33.431 tors. eta vs tors. theta energy: -59.975 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: 2, replica: 4 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -734.533141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.533141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.533141 (E_RNA) where: Base-Base interactions energy: -495.165 where: short stacking energy: -206.757 Base-Backbone interact. energy: -0.725 local terms energy: -238.643155 where: bonds (distance) C4'-P energy: -41.277 bonds (distance) P-C4' energy: -46.489 flat angles C4'-P-C4' energy: -52.526 flat angles P-C4'-P energy: -39.518 tors. eta vs tors. theta energy: -58.834 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: 3, replica: 1 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -722.117870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.117870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.117870 (E_RNA) where: Base-Base interactions energy: -488.452 where: short stacking energy: -214.407 Base-Backbone interact. energy: -1.387 local terms energy: -232.279789 where: bonds (distance) C4'-P energy: -48.237 bonds (distance) P-C4' energy: -41.933 flat angles C4'-P-C4' energy: -51.279 flat angles P-C4'-P energy: -28.771 tors. eta vs tors. theta energy: -62.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -676.749167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.749167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.749167 (E_RNA) where: Base-Base interactions energy: -449.583 where: short stacking energy: -206.257 Base-Backbone interact. energy: -0.110 local terms energy: -227.056079 where: bonds (distance) C4'-P energy: -42.235 bonds (distance) P-C4' energy: -40.563 flat angles C4'-P-C4' energy: -48.768 flat angles P-C4'-P energy: -33.935 tors. eta vs tors. theta energy: -61.555 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: 5, replica: 8 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -595.793517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.793517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.793517 (E_RNA) where: Base-Base interactions energy: -384.876 where: short stacking energy: -175.858 Base-Backbone interact. energy: -0.860 local terms energy: -210.056950 where: bonds (distance) C4'-P energy: -42.046 bonds (distance) P-C4' energy: -39.711 flat angles C4'-P-C4' energy: -41.820 flat angles P-C4'-P energy: -35.691 tors. eta vs tors. theta energy: -50.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -570.506205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.506205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.506205 (E_RNA) where: Base-Base interactions energy: -355.466 where: short stacking energy: -169.596 Base-Backbone interact. energy: 0.472 local terms energy: -215.512957 where: bonds (distance) C4'-P energy: -45.143 bonds (distance) P-C4' energy: -49.163 flat angles C4'-P-C4' energy: -49.964 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -44.668 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: 7, replica: 9 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -409.677299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.677299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.677299 (E_RNA) where: Base-Base interactions energy: -267.094 where: short stacking energy: -105.046 Base-Backbone interact. energy: -0.753 local terms energy: -141.830377 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -36.351 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -16.525 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: 8, replica: 3 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -351.537205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.537205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.537205 (E_RNA) where: Base-Base interactions energy: -200.651 where: short stacking energy: -109.102 Base-Backbone interact. energy: -0.499 local terms energy: -150.386752 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -46.722 flat angles C4'-P-C4' energy: -36.701 flat angles P-C4'-P energy: -17.286 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: 10 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -210.913286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.913286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.913286 (E_RNA) where: Base-Base interactions energy: -77.352 where: short stacking energy: -76.116 Base-Backbone interact. energy: 0.726 local terms energy: -134.287770 where: bonds (distance) C4'-P energy: -33.200 bonds (distance) P-C4' energy: -48.400 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: 0.222 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: 6 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -195.049150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.049150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.049150 (E_RNA) where: Base-Base interactions energy: -99.752 where: short stacking energy: -64.854 Base-Backbone interact. energy: -0.773 local terms energy: -94.524164 where: bonds (distance) C4'-P energy: -33.044 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: 8.168 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: 1, replica: 7 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -734.291311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.291311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.291311 (E_RNA) where: Base-Base interactions energy: -514.421 where: short stacking energy: -209.620 Base-Backbone interact. energy: -0.660 local terms energy: -219.210205 where: bonds (distance) C4'-P energy: -43.947 bonds (distance) P-C4' energy: -40.085 flat angles C4'-P-C4' energy: -50.523 flat angles P-C4'-P energy: -27.725 tors. eta vs tors. theta energy: -56.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -743.077259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.077259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.077259 (E_RNA) where: Base-Base interactions energy: -496.149 where: short stacking energy: -225.571 Base-Backbone interact. energy: -1.140 local terms energy: -245.787803 where: bonds (distance) C4'-P energy: -43.159 bonds (distance) P-C4' energy: -50.875 flat angles C4'-P-C4' energy: -51.978 flat angles P-C4'-P energy: -33.854 tors. eta vs tors. theta energy: -65.921 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: 3, replica: 1 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -737.107458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.107458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.107458 (E_RNA) where: Base-Base interactions energy: -496.337 where: short stacking energy: -216.712 Base-Backbone interact. energy: -1.589 local terms energy: -239.181168 where: bonds (distance) C4'-P energy: -39.138 bonds (distance) P-C4' energy: -49.718 flat angles C4'-P-C4' energy: -53.736 flat angles P-C4'-P energy: -32.697 tors. eta vs tors. theta energy: -63.892 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: 2 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -685.694382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.694382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.694382 (E_RNA) where: Base-Base interactions energy: -450.454 where: short stacking energy: -211.458 Base-Backbone interact. energy: -1.005 local terms energy: -234.235375 where: bonds (distance) C4'-P energy: -44.535 bonds (distance) P-C4' energy: -38.636 flat angles C4'-P-C4' energy: -52.072 flat angles P-C4'-P energy: -40.455 tors. eta vs tors. theta energy: -58.536 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: 5, replica: 8 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -600.046385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.046385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.046385 (E_RNA) where: Base-Base interactions energy: -399.833 where: short stacking energy: -185.068 Base-Backbone interact. energy: -2.400 local terms energy: -197.813699 where: bonds (distance) C4'-P energy: -37.341 bonds (distance) P-C4' energy: -34.334 flat angles C4'-P-C4' energy: -46.433 flat angles P-C4'-P energy: -33.570 tors. eta vs tors. theta energy: -46.136 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: 6, replica: 5 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -594.653831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.653831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.653831 (E_RNA) where: Base-Base interactions energy: -397.598 where: short stacking energy: -180.948 Base-Backbone interact. energy: -0.307 local terms energy: -196.749256 where: bonds (distance) C4'-P energy: -43.636 bonds (distance) P-C4' energy: -34.509 flat angles C4'-P-C4' energy: -42.288 flat angles P-C4'-P energy: -30.295 tors. eta vs tors. theta energy: -46.022 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: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -458.145898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.145898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.145898 (E_RNA) where: Base-Base interactions energy: -289.723 where: short stacking energy: -143.895 Base-Backbone interact. energy: -1.284 local terms energy: -167.138245 where: bonds (distance) C4'-P energy: -33.670 bonds (distance) P-C4' energy: -35.535 flat angles C4'-P-C4' energy: -40.922 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -31.390 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: 8, replica: 3 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -300.888226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.888226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.888226 (E_RNA) where: Base-Base interactions energy: -171.029 where: short stacking energy: -97.551 Base-Backbone interact. energy: -1.586 local terms energy: -128.273278 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -47.147 flat angles C4'-P-C4' energy: -36.936 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -4.363 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: 9, replica: 10 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -235.520000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.520000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.520000 (E_RNA) where: Base-Base interactions energy: -80.875 where: short stacking energy: -67.788 Base-Backbone interact. energy: 4.114 local terms energy: -158.758937 where: bonds (distance) C4'-P energy: -45.299 bonds (distance) P-C4' energy: -43.518 flat angles C4'-P-C4' energy: -36.253 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -9.156 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: 10, replica: 6 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -205.403930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.403930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.403930 (E_RNA) where: Base-Base interactions energy: -93.016 where: short stacking energy: -66.826 Base-Backbone interact. energy: -1.357 local terms energy: -111.030941 where: bonds (distance) C4'-P energy: -39.380 bonds (distance) P-C4' energy: -35.617 flat angles C4'-P-C4' energy: -19.364 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: 1.172 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: 4 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -758.703106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.703106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.703106 (E_RNA) where: Base-Base interactions energy: -516.027 where: short stacking energy: -234.516 Base-Backbone interact. energy: -1.371 local terms energy: -241.304985 where: bonds (distance) C4'-P energy: -44.302 bonds (distance) P-C4' energy: -48.211 flat angles C4'-P-C4' energy: -49.087 flat angles P-C4'-P energy: -36.325 tors. eta vs tors. theta energy: -63.380 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: 2, replica: 7 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -723.595648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.595648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.595648 (E_RNA) where: Base-Base interactions energy: -492.007 where: short stacking energy: -202.971 Base-Backbone interact. energy: -1.176 local terms energy: -230.412554 where: bonds (distance) C4'-P energy: -46.520 bonds (distance) P-C4' energy: -39.682 flat angles C4'-P-C4' energy: -51.596 flat angles P-C4'-P energy: -31.256 tors. eta vs tors. theta energy: -61.359 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: 3, replica: 1 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -700.148161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.148161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.148161 (E_RNA) where: Base-Base interactions energy: -459.629 where: short stacking energy: -204.384 Base-Backbone interact. energy: -2.021 local terms energy: -238.497919 where: bonds (distance) C4'-P energy: -37.835 bonds (distance) P-C4' energy: -47.521 flat angles C4'-P-C4' energy: -51.620 flat angles P-C4'-P energy: -37.369 tors. eta vs tors. theta energy: -64.153 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: 4, replica: 2 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -675.087103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.087103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.087103 (E_RNA) where: Base-Base interactions energy: -456.536 where: short stacking energy: -208.860 Base-Backbone interact. energy: -0.986 local terms energy: -217.565105 where: bonds (distance) C4'-P energy: -42.542 bonds (distance) P-C4' energy: -41.622 flat angles C4'-P-C4' energy: -39.198 flat angles P-C4'-P energy: -28.391 tors. eta vs tors. theta energy: -65.813 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: 5, replica: 8 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -597.914771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.914771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.914771 (E_RNA) where: Base-Base interactions energy: -396.897 where: short stacking energy: -177.068 Base-Backbone interact. energy: -0.806 local terms energy: -200.211781 where: bonds (distance) C4'-P energy: -44.693 bonds (distance) P-C4' energy: -40.888 flat angles C4'-P-C4' energy: -48.799 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -43.799 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: 168 Temperature: 1.150000 Total energy: -576.129415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.129415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.129415 (E_RNA) where: Base-Base interactions energy: -371.748 where: short stacking energy: -182.241 Base-Backbone interact. energy: -0.154 local terms energy: -204.227236 where: bonds (distance) C4'-P energy: -34.670 bonds (distance) P-C4' energy: -48.437 flat angles C4'-P-C4' energy: -38.887 flat angles P-C4'-P energy: -33.752 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -450.788130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.788130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.788130 (E_RNA) where: Base-Base interactions energy: -280.720 where: short stacking energy: -136.797 Base-Backbone interact. energy: -1.617 local terms energy: -168.451348 where: bonds (distance) C4'-P energy: -41.866 bonds (distance) P-C4' energy: -36.151 flat angles C4'-P-C4' energy: -42.104 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -28.428 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: 3 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -299.811052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.811052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.811052 (E_RNA) where: Base-Base interactions energy: -154.516 where: short stacking energy: -95.697 Base-Backbone interact. energy: -0.056 local terms energy: -145.239274 where: bonds (distance) C4'-P energy: -39.076 bonds (distance) P-C4' energy: -42.963 flat angles C4'-P-C4' energy: -36.144 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -12.226 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: 9, replica: 6 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -248.568316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.568316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.568316 (E_RNA) where: Base-Base interactions energy: -106.277 where: short stacking energy: -82.935 Base-Backbone interact. energy: -0.396 local terms energy: -141.895386 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -38.513 flat angles C4'-P-C4' energy: -40.009 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -8.408 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: 10, replica: 10 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -249.247072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.247072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.247072 (E_RNA) where: Base-Base interactions energy: -112.695 where: short stacking energy: -82.966 Base-Backbone interact. energy: 4.534 local terms energy: -141.085571 where: bonds (distance) C4'-P energy: -39.507 bonds (distance) P-C4' energy: -45.324 flat angles C4'-P-C4' energy: -35.336 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -4.636 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: 4 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -771.445281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.445281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.445281 (E_RNA) where: Base-Base interactions energy: -519.461 where: short stacking energy: -238.948 Base-Backbone interact. energy: -0.723 local terms energy: -251.261200 where: bonds (distance) C4'-P energy: -42.491 bonds (distance) P-C4' energy: -51.541 flat angles C4'-P-C4' energy: -51.693 flat angles P-C4'-P energy: -35.215 tors. eta vs tors. theta energy: -70.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -705.633589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.633589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.633589 (E_RNA) where: Base-Base interactions energy: -467.145 where: short stacking energy: -216.299 Base-Backbone interact. energy: 0.867 local terms energy: -239.355450 where: bonds (distance) C4'-P energy: -48.709 bonds (distance) P-C4' energy: -49.054 flat angles C4'-P-C4' energy: -42.946 flat angles P-C4'-P energy: -38.728 tors. eta vs tors. theta energy: -59.919 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: 7 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -704.869469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.869469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.869469 (E_RNA) where: Base-Base interactions energy: -483.050 where: short stacking energy: -190.806 Base-Backbone interact. energy: -0.537 local terms energy: -221.282755 where: bonds (distance) C4'-P energy: -39.795 bonds (distance) P-C4' energy: -46.364 flat angles C4'-P-C4' energy: -46.243 flat angles P-C4'-P energy: -42.175 tors. eta vs tors. theta energy: -46.706 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: 2 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -678.291420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.291420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.291420 (E_RNA) where: Base-Base interactions energy: -457.903 where: short stacking energy: -218.811 Base-Backbone interact. energy: -0.641 local terms energy: -219.747494 where: bonds (distance) C4'-P energy: -34.560 bonds (distance) P-C4' energy: -45.117 flat angles C4'-P-C4' energy: -47.221 flat angles P-C4'-P energy: -29.155 tors. eta vs tors. theta energy: -63.695 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: 5, replica: 8 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -611.331947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.331947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.331947 (E_RNA) where: Base-Base interactions energy: -408.885 where: short stacking energy: -195.339 Base-Backbone interact. energy: 0.273 local terms energy: -202.720225 where: bonds (distance) C4'-P energy: -33.964 bonds (distance) P-C4' energy: -44.758 flat angles C4'-P-C4' energy: -40.442 flat angles P-C4'-P energy: -30.251 tors. eta vs tors. theta energy: -53.306 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: 6, replica: 5 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -565.479922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.479922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.479922 (E_RNA) where: Base-Base interactions energy: -370.166 where: short stacking energy: -180.812 Base-Backbone interact. energy: -0.051 local terms energy: -195.263370 where: bonds (distance) C4'-P energy: -37.599 bonds (distance) P-C4' energy: -41.892 flat angles C4'-P-C4' energy: -41.610 flat angles P-C4'-P energy: -33.172 tors. eta vs tors. theta energy: -40.989 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: 7, replica: 9 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -444.279403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.279403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.279403 (E_RNA) where: Base-Base interactions energy: -270.907 where: short stacking energy: -126.590 Base-Backbone interact. energy: -3.246 local terms energy: -170.126956 where: bonds (distance) C4'-P energy: -41.497 bonds (distance) P-C4' energy: -45.104 flat angles C4'-P-C4' energy: -42.077 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -16.019 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: 8, replica: 3 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -359.717189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.717189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.717189 (E_RNA) where: Base-Base interactions energy: -222.916 where: short stacking energy: -111.256 Base-Backbone interact. energy: 0.093 local terms energy: -136.893573 where: bonds (distance) C4'-P energy: -31.875 bonds (distance) P-C4' energy: -33.303 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -22.030 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: 6 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -225.636073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.636073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.636073 (E_RNA) where: Base-Base interactions energy: -84.223 where: short stacking energy: -83.421 Base-Backbone interact. energy: 0.595 local terms energy: -142.008292 where: bonds (distance) C4'-P energy: -37.208 bonds (distance) P-C4' energy: -46.342 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -4.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -250.372340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.372340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.372340 (E_RNA) where: Base-Base interactions energy: -119.702 where: short stacking energy: -77.255 Base-Backbone interact. energy: -0.049 local terms energy: -130.621535 where: bonds (distance) C4'-P energy: -45.855 bonds (distance) P-C4' energy: -36.733 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -20.874 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: 1, replica: 4 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -770.865464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.865464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.865464 (E_RNA) where: Base-Base interactions energy: -517.198 where: short stacking energy: -246.073 Base-Backbone interact. energy: -0.460 local terms energy: -253.208010 where: bonds (distance) C4'-P energy: -45.733 bonds (distance) P-C4' energy: -51.622 flat angles C4'-P-C4' energy: -50.245 flat angles P-C4'-P energy: -34.890 tors. eta vs tors. theta energy: -70.718 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: 1 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -716.134861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.134861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.134861 (E_RNA) where: Base-Base interactions energy: -480.472 where: short stacking energy: -220.842 Base-Backbone interact. energy: -1.796 local terms energy: -233.867606 where: bonds (distance) C4'-P energy: -46.141 bonds (distance) P-C4' energy: -45.560 flat angles C4'-P-C4' energy: -50.317 flat angles P-C4'-P energy: -29.908 tors. eta vs tors. theta energy: -61.941 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: 3, replica: 2 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -713.277113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.277113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.277113 (E_RNA) where: Base-Base interactions energy: -484.251 where: short stacking energy: -229.936 Base-Backbone interact. energy: -0.273 local terms energy: -228.752645 where: bonds (distance) C4'-P energy: -46.105 bonds (distance) P-C4' energy: -44.426 flat angles C4'-P-C4' energy: -44.839 flat angles P-C4'-P energy: -32.036 tors. eta vs tors. theta energy: -61.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -688.459893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.459893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.459893 (E_RNA) where: Base-Base interactions energy: -486.370 where: short stacking energy: -184.690 Base-Backbone interact. energy: -1.625 local terms energy: -200.465287 where: bonds (distance) C4'-P energy: -47.276 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -42.412 flat angles P-C4'-P energy: -28.255 tors. eta vs tors. theta energy: -52.794 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: 5, replica: 8 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -607.039874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.039874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.039874 (E_RNA) where: Base-Base interactions energy: -379.186 where: short stacking energy: -178.011 Base-Backbone interact. energy: -0.753 local terms energy: -227.101007 where: bonds (distance) C4'-P energy: -42.460 bonds (distance) P-C4' energy: -39.821 flat angles C4'-P-C4' energy: -52.252 flat angles P-C4'-P energy: -38.380 tors. eta vs tors. theta energy: -54.188 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: 170 Temperature: 1.150000 Total energy: -564.781410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.781410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.781410 (E_RNA) where: Base-Base interactions energy: -360.631 where: short stacking energy: -169.577 Base-Backbone interact. energy: -2.515 local terms energy: -201.635359 where: bonds (distance) C4'-P energy: -41.582 bonds (distance) P-C4' energy: -40.502 flat angles C4'-P-C4' energy: -43.317 flat angles P-C4'-P energy: -32.642 tors. eta vs tors. theta energy: -43.591 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: 9 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -405.274785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.274785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.274785 (E_RNA) where: Base-Base interactions energy: -244.732 where: short stacking energy: -130.392 Base-Backbone interact. energy: -0.008 local terms energy: -160.535131 where: bonds (distance) C4'-P energy: -35.291 bonds (distance) P-C4' energy: -48.171 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -20.265 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: 8, replica: 3 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -348.267829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.267829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.267829 (E_RNA) where: Base-Base interactions energy: -193.184 where: short stacking energy: -105.008 Base-Backbone interact. energy: 0.234 local terms energy: -155.317707 where: bonds (distance) C4'-P energy: -49.638 bonds (distance) P-C4' energy: -42.241 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -28.294 tors. eta vs tors. theta energy: -3.529 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: 10 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -287.213750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.213750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.213750 (E_RNA) where: Base-Base interactions energy: -146.218 where: short stacking energy: -99.809 Base-Backbone interact. energy: -0.866 local terms energy: -140.130422 where: bonds (distance) C4'-P energy: -32.791 bonds (distance) P-C4' energy: -39.378 flat angles C4'-P-C4' energy: -35.944 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -12.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -248.190349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.190349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.190349 (E_RNA) where: Base-Base interactions energy: -117.915 where: short stacking energy: -76.366 Base-Backbone interact. energy: 2.527 local terms energy: -132.802680 where: bonds (distance) C4'-P energy: -40.599 bonds (distance) P-C4' energy: -44.086 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -0.141 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: 4 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -763.827593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.827593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.827593 (E_RNA) where: Base-Base interactions energy: -525.216 where: short stacking energy: -244.493 Base-Backbone interact. energy: 1.165 local terms energy: -239.776196 where: bonds (distance) C4'-P energy: -35.607 bonds (distance) P-C4' energy: -46.346 flat angles C4'-P-C4' energy: -49.197 flat angles P-C4'-P energy: -37.849 tors. eta vs tors. theta energy: -70.777 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: 2, replica: 1 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -707.283194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.283194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.283194 (E_RNA) where: Base-Base interactions energy: -472.521 where: short stacking energy: -214.951 Base-Backbone interact. energy: 2.617 local terms energy: -237.379788 where: bonds (distance) C4'-P energy: -43.281 bonds (distance) P-C4' energy: -43.613 flat angles C4'-P-C4' energy: -50.125 flat angles P-C4'-P energy: -38.178 tors. eta vs tors. theta energy: -62.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -723.603051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.603051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.603051 (E_RNA) where: Base-Base interactions energy: -494.610 where: short stacking energy: -232.400 Base-Backbone interact. energy: -0.355 local terms energy: -228.637564 where: bonds (distance) C4'-P energy: -34.162 bonds (distance) P-C4' energy: -45.303 flat angles C4'-P-C4' energy: -48.316 flat angles P-C4'-P energy: -34.466 tors. eta vs tors. theta energy: -66.391 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: 4, replica: 7 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -683.059447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.059447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.059447 (E_RNA) where: Base-Base interactions energy: -452.556 where: short stacking energy: -201.286 Base-Backbone interact. energy: -1.026 local terms energy: -229.477456 where: bonds (distance) C4'-P energy: -44.155 bonds (distance) P-C4' energy: -42.142 flat angles C4'-P-C4' energy: -47.280 flat angles P-C4'-P energy: -34.200 tors. eta vs tors. theta energy: -61.700 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: 5, replica: 8 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -599.142736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.142736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.142736 (E_RNA) where: Base-Base interactions energy: -384.003 where: short stacking energy: -188.289 Base-Backbone interact. energy: -0.510 local terms energy: -214.630025 where: bonds (distance) C4'-P energy: -37.530 bonds (distance) P-C4' energy: -45.422 flat angles C4'-P-C4' energy: -49.343 flat angles P-C4'-P energy: -31.663 tors. eta vs tors. theta energy: -50.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -558.664521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.664521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.664521 (E_RNA) where: Base-Base interactions energy: -360.664 where: short stacking energy: -160.082 Base-Backbone interact. energy: -1.707 local terms energy: -196.292742 where: bonds (distance) C4'-P energy: -43.586 bonds (distance) P-C4' energy: -40.083 flat angles C4'-P-C4' energy: -45.136 flat angles P-C4'-P energy: -30.170 tors. eta vs tors. theta energy: -37.318 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: 7, replica: 9 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -431.932648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.932648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.932648 (E_RNA) where: Base-Base interactions energy: -264.012 where: short stacking energy: -128.581 Base-Backbone interact. energy: -0.738 local terms energy: -167.182892 where: bonds (distance) C4'-P energy: -42.265 bonds (distance) P-C4' energy: -36.093 flat angles C4'-P-C4' energy: -37.432 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -26.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -322.628413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.628413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.628413 (E_RNA) where: Base-Base interactions energy: -171.524 where: short stacking energy: -109.541 Base-Backbone interact. energy: -0.218 local terms energy: -150.886023 where: bonds (distance) C4'-P energy: -33.842 bonds (distance) P-C4' energy: -48.410 flat angles C4'-P-C4' energy: -40.801 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -9.711 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: 9, replica: 3 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -386.409626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.409626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.409626 (E_RNA) where: Base-Base interactions energy: -244.743 where: short stacking energy: -121.226 Base-Backbone interact. energy: -0.645 local terms energy: -141.021681 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -38.082 flat angles C4'-P-C4' energy: -43.496 flat angles P-C4'-P energy: -7.675 tors. eta vs tors. theta energy: -23.491 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: 10, replica: 6 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -247.646180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.646180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.646180 (E_RNA) where: Base-Base interactions energy: -125.264 where: short stacking energy: -81.028 Base-Backbone interact. energy: -0.534 local terms energy: -121.847470 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -37.063 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -0.104 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: 4 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -769.408786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.408786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.408786 (E_RNA) where: Base-Base interactions energy: -525.900 where: short stacking energy: -239.038 Base-Backbone interact. energy: -0.989 local terms energy: -242.519811 where: bonds (distance) C4'-P energy: -43.635 bonds (distance) P-C4' energy: -45.969 flat angles C4'-P-C4' energy: -51.350 flat angles P-C4'-P energy: -33.091 tors. eta vs tors. theta energy: -68.474 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: 2, replica: 1 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -716.798256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.798256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.798256 (E_RNA) where: Base-Base interactions energy: -476.039 where: short stacking energy: -224.549 Base-Backbone interact. energy: -0.143 local terms energy: -240.615699 where: bonds (distance) C4'-P energy: -41.793 bonds (distance) P-C4' energy: -43.586 flat angles C4'-P-C4' energy: -51.870 flat angles P-C4'-P energy: -35.404 tors. eta vs tors. theta energy: -67.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -702.376538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.376538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.376538 (E_RNA) where: Base-Base interactions energy: -473.802 where: short stacking energy: -221.488 Base-Backbone interact. energy: -0.888 local terms energy: -227.686693 where: bonds (distance) C4'-P energy: -44.677 bonds (distance) P-C4' energy: -43.640 flat angles C4'-P-C4' energy: -46.292 flat angles P-C4'-P energy: -28.932 tors. eta vs tors. theta energy: -64.146 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: 4, replica: 7 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -685.195697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.195697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.195697 (E_RNA) where: Base-Base interactions energy: -476.746 where: short stacking energy: -199.031 Base-Backbone interact. energy: -1.150 local terms energy: -207.299456 where: bonds (distance) C4'-P energy: -42.245 bonds (distance) P-C4' energy: -39.595 flat angles C4'-P-C4' energy: -41.258 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -57.776 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: 5, replica: 8 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -594.214987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.214987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.214987 (E_RNA) where: Base-Base interactions energy: -390.489 where: short stacking energy: -188.032 Base-Backbone interact. energy: -0.874 local terms energy: -202.851866 where: bonds (distance) C4'-P energy: -43.055 bonds (distance) P-C4' energy: -39.941 flat angles C4'-P-C4' energy: -41.259 flat angles P-C4'-P energy: -29.234 tors. eta vs tors. theta energy: -49.363 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: 5 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -558.911716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.911716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.911716 (E_RNA) where: Base-Base interactions energy: -356.962 where: short stacking energy: -181.503 Base-Backbone interact. energy: -0.287 local terms energy: -201.663098 where: bonds (distance) C4'-P energy: -38.888 bonds (distance) P-C4' energy: -44.748 flat angles C4'-P-C4' energy: -45.040 flat angles P-C4'-P energy: -27.970 tors. eta vs tors. theta energy: -45.017 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: 9 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -427.388901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.388901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.388901 (E_RNA) where: Base-Base interactions energy: -246.013 where: short stacking energy: -122.399 Base-Backbone interact. energy: -1.869 local terms energy: -179.506070 where: bonds (distance) C4'-P energy: -32.244 bonds (distance) P-C4' energy: -36.094 flat angles C4'-P-C4' energy: -51.593 flat angles P-C4'-P energy: -33.808 tors. eta vs tors. theta energy: -25.766 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: 10 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -290.945425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.945425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.945425 (E_RNA) where: Base-Base interactions energy: -130.925 where: short stacking energy: -93.555 Base-Backbone interact. energy: 0.003 local terms energy: -160.023639 where: bonds (distance) C4'-P energy: -32.511 bonds (distance) P-C4' energy: -47.890 flat angles C4'-P-C4' energy: -42.035 flat angles P-C4'-P energy: -20.819 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: 3 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -363.967435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.967435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.967435 (E_RNA) where: Base-Base interactions energy: -220.056 where: short stacking energy: -121.519 Base-Backbone interact. energy: 0.804 local terms energy: -144.715983 where: bonds (distance) C4'-P energy: -37.182 bonds (distance) P-C4' energy: -34.013 flat angles C4'-P-C4' energy: -35.952 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -22.589 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: 6 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -191.452470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.452470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.452470 (E_RNA) where: Base-Base interactions energy: -65.434 where: short stacking energy: -58.627 Base-Backbone interact. energy: 2.202 local terms energy: -128.220930 where: bonds (distance) C4'-P energy: -40.360 bonds (distance) P-C4' energy: -33.836 flat angles C4'-P-C4' energy: -35.244 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: 8.647 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: 1, replica: 4 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -766.753706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.753706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.753706 (E_RNA) where: Base-Base interactions energy: -513.881 where: short stacking energy: -240.136 Base-Backbone interact. energy: -0.031 local terms energy: -252.841175 where: bonds (distance) C4'-P energy: -42.904 bonds (distance) P-C4' energy: -47.423 flat angles C4'-P-C4' energy: -51.398 flat angles P-C4'-P energy: -39.443 tors. eta vs tors. theta energy: -71.674 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: 2, replica: 2 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -737.525138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.525138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.525138 (E_RNA) where: Base-Base interactions energy: -493.766 where: short stacking energy: -238.490 Base-Backbone interact. energy: -0.572 local terms energy: -243.187042 where: bonds (distance) C4'-P energy: -44.125 bonds (distance) P-C4' energy: -48.783 flat angles C4'-P-C4' energy: -50.330 flat angles P-C4'-P energy: -30.041 tors. eta vs tors. theta energy: -69.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -694.124099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.124099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.124099 (E_RNA) where: Base-Base interactions energy: -474.198 where: short stacking energy: -211.047 Base-Backbone interact. energy: 3.309 local terms energy: -223.235079 where: bonds (distance) C4'-P energy: -37.387 bonds (distance) P-C4' energy: -44.350 flat angles C4'-P-C4' energy: -52.361 flat angles P-C4'-P energy: -36.657 tors. eta vs tors. theta energy: -52.480 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: 4, replica: 7 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -681.162208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.162208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.162208 (E_RNA) where: Base-Base interactions energy: -464.612 where: short stacking energy: -193.360 Base-Backbone interact. energy: -0.930 local terms energy: -215.620115 where: bonds (distance) C4'-P energy: -41.839 bonds (distance) P-C4' energy: -40.944 flat angles C4'-P-C4' energy: -51.663 flat angles P-C4'-P energy: -29.344 tors. eta vs tors. theta energy: -51.831 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: 8 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -574.117441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.117441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.117441 (E_RNA) where: Base-Base interactions energy: -383.627 where: short stacking energy: -166.187 Base-Backbone interact. energy: -2.138 local terms energy: -188.352469 where: bonds (distance) C4'-P energy: -37.439 bonds (distance) P-C4' energy: -36.855 flat angles C4'-P-C4' energy: -47.854 flat angles P-C4'-P energy: -28.849 tors. eta vs tors. theta energy: -37.355 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: 6, replica: 5 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -569.033339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.033339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.033339 (E_RNA) where: Base-Base interactions energy: -379.564 where: short stacking energy: -182.905 Base-Backbone interact. energy: 1.744 local terms energy: -191.213355 where: bonds (distance) C4'-P energy: -41.201 bonds (distance) P-C4' energy: -32.713 flat angles C4'-P-C4' energy: -45.363 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -48.165 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: 9 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -443.066029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.066029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.066029 (E_RNA) where: Base-Base interactions energy: -281.282 where: short stacking energy: -138.741 Base-Backbone interact. energy: 1.337 local terms energy: -163.120383 where: bonds (distance) C4'-P energy: -37.873 bonds (distance) P-C4' energy: -34.917 flat angles C4'-P-C4' energy: -39.912 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -28.228 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: 8, replica: 3 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -392.495023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.495023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.495023 (E_RNA) where: Base-Base interactions energy: -227.143 where: short stacking energy: -128.119 Base-Backbone interact. energy: -0.718 local terms energy: -164.634030 where: bonds (distance) C4'-P energy: -38.059 bonds (distance) P-C4' energy: -40.993 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -25.109 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: 10 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -287.677301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.677301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.677301 (E_RNA) where: Base-Base interactions energy: -147.087 where: short stacking energy: -68.231 Base-Backbone interact. energy: -0.767 local terms energy: -139.822619 where: bonds (distance) C4'-P energy: -34.432 bonds (distance) P-C4' energy: -39.539 flat angles C4'-P-C4' energy: -38.871 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -8.586 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: 10, replica: 6 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -195.817182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.817182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.817182 (E_RNA) where: Base-Base interactions energy: -70.794 where: short stacking energy: -59.016 Base-Backbone interact. energy: -0.868 local terms energy: -124.155276 where: bonds (distance) C4'-P energy: -35.247 bonds (distance) P-C4' energy: -34.229 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: 2.922 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: 1, replica: 4 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -759.941067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.941067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.941067 (E_RNA) where: Base-Base interactions energy: -503.341 where: short stacking energy: -246.523 Base-Backbone interact. energy: -0.185 local terms energy: -256.415383 where: bonds (distance) C4'-P energy: -43.178 bonds (distance) P-C4' energy: -53.462 flat angles C4'-P-C4' energy: -49.168 flat angles P-C4'-P energy: -36.101 tors. eta vs tors. theta energy: -74.507 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: 2, replica: 2 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -743.606334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.606334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.606334 (E_RNA) where: Base-Base interactions energy: -502.013 where: short stacking energy: -237.192 Base-Backbone interact. energy: -0.940 local terms energy: -240.653276 where: bonds (distance) C4'-P energy: -43.461 bonds (distance) P-C4' energy: -44.592 flat angles C4'-P-C4' energy: -52.517 flat angles P-C4'-P energy: -37.418 tors. eta vs tors. theta energy: -62.665 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: 7 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -703.006855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.006855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.006855 (E_RNA) where: Base-Base interactions energy: -482.574 where: short stacking energy: -199.128 Base-Backbone interact. energy: -1.821 local terms energy: -218.612177 where: bonds (distance) C4'-P energy: -41.738 bonds (distance) P-C4' energy: -45.997 flat angles C4'-P-C4' energy: -44.142 flat angles P-C4'-P energy: -34.275 tors. eta vs tors. theta energy: -52.460 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: 4, replica: 1 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -696.092671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.092671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.092671 (E_RNA) where: Base-Base interactions energy: -472.743 where: short stacking energy: -214.945 Base-Backbone interact. energy: -1.022 local terms energy: -222.328522 where: bonds (distance) C4'-P energy: -46.365 bonds (distance) P-C4' energy: -39.991 flat angles C4'-P-C4' energy: -46.617 flat angles P-C4'-P energy: -28.763 tors. eta vs tors. theta energy: -60.592 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: 5, replica: 8 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -598.431256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.431256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.431256 (E_RNA) where: Base-Base interactions energy: -390.853 where: short stacking energy: -177.778 Base-Backbone interact. energy: -0.876 local terms energy: -206.702572 where: bonds (distance) C4'-P energy: -44.005 bonds (distance) P-C4' energy: -39.262 flat angles C4'-P-C4' energy: -43.146 flat angles P-C4'-P energy: -35.263 tors. eta vs tors. theta energy: -45.027 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: 6, replica: 5 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -537.688901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.688901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.688901 (E_RNA) where: Base-Base interactions energy: -354.239 where: short stacking energy: -162.696 Base-Backbone interact. energy: -1.210 local terms energy: -182.239763 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -42.675 flat angles C4'-P-C4' energy: -40.317 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -45.711 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: 9 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -421.726038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.726038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.726038 (E_RNA) where: Base-Base interactions energy: -250.551 where: short stacking energy: -113.983 Base-Backbone interact. energy: -0.578 local terms energy: -170.597046 where: bonds (distance) C4'-P energy: -40.646 bonds (distance) P-C4' energy: -44.654 flat angles C4'-P-C4' energy: -43.486 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -20.136 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: 8, replica: 3 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -419.451413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.451413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.451413 (E_RNA) where: Base-Base interactions energy: -243.224 where: short stacking energy: -143.556 Base-Backbone interact. energy: -0.783 local terms energy: -175.444269 where: bonds (distance) C4'-P energy: -41.926 bonds (distance) P-C4' energy: -40.052 flat angles C4'-P-C4' energy: -40.696 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -25.807 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: 9, replica: 10 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -266.459445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.459445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.459445 (E_RNA) where: Base-Base interactions energy: -113.316 where: short stacking energy: -69.547 Base-Backbone interact. energy: -0.454 local terms energy: -152.689747 where: bonds (distance) C4'-P energy: -45.701 bonds (distance) P-C4' energy: -42.302 flat angles C4'-P-C4' energy: -41.565 flat angles P-C4'-P energy: -27.932 tors. eta vs tors. theta energy: 4.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -203.157759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.157759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.157759 (E_RNA) where: Base-Base interactions energy: -70.614 where: short stacking energy: -67.507 Base-Backbone interact. energy: 1.228 local terms energy: -133.772387 where: bonds (distance) C4'-P energy: -37.245 bonds (distance) P-C4' energy: -40.694 flat angles C4'-P-C4' energy: -36.728 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -0.563 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: 4 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -756.818178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.818178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.818178 (E_RNA) where: Base-Base interactions energy: -506.172 where: short stacking energy: -246.157 Base-Backbone interact. energy: 0.427 local terms energy: -251.072784 where: bonds (distance) C4'-P energy: -46.842 bonds (distance) P-C4' energy: -44.033 flat angles C4'-P-C4' energy: -56.167 flat angles P-C4'-P energy: -35.837 tors. eta vs tors. theta energy: -68.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -721.874196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.874196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.874196 (E_RNA) where: Base-Base interactions energy: -486.914 where: short stacking energy: -239.121 Base-Backbone interact. energy: -1.014 local terms energy: -233.946455 where: bonds (distance) C4'-P energy: -39.826 bonds (distance) P-C4' energy: -45.146 flat angles C4'-P-C4' energy: -47.563 flat angles P-C4'-P energy: -33.303 tors. eta vs tors. theta energy: -68.109 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: 7 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -704.063371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.063371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.063371 (E_RNA) where: Base-Base interactions energy: -490.943 where: short stacking energy: -206.387 Base-Backbone interact. energy: -0.969 local terms energy: -212.151564 where: bonds (distance) C4'-P energy: -43.866 bonds (distance) P-C4' energy: -37.831 flat angles C4'-P-C4' energy: -47.240 flat angles P-C4'-P energy: -32.567 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: 4, replica: 1 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -677.693098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.693098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.693098 (E_RNA) where: Base-Base interactions energy: -470.315 where: short stacking energy: -205.168 Base-Backbone interact. energy: -1.326 local terms energy: -206.052743 where: bonds (distance) C4'-P energy: -42.577 bonds (distance) P-C4' energy: -37.627 flat angles C4'-P-C4' energy: -39.578 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -63.864 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: 5, replica: 8 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -610.461180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.461180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.461180 (E_RNA) where: Base-Base interactions energy: -390.709 where: short stacking energy: -194.146 Base-Backbone interact. energy: 0.650 local terms energy: -220.402017 where: bonds (distance) C4'-P energy: -31.492 bonds (distance) P-C4' energy: -46.465 flat angles C4'-P-C4' energy: -50.186 flat angles P-C4'-P energy: -33.906 tors. eta vs tors. theta energy: -58.354 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: 5 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -543.194788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.194788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.194788 (E_RNA) where: Base-Base interactions energy: -351.104 where: short stacking energy: -155.427 Base-Backbone interact. energy: -0.324 local terms energy: -191.766667 where: bonds (distance) C4'-P energy: -38.693 bonds (distance) P-C4' energy: -48.557 flat angles C4'-P-C4' energy: -40.590 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -36.514 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: 9 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -463.256068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.256068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.256068 (E_RNA) where: Base-Base interactions energy: -289.508 where: short stacking energy: -144.782 Base-Backbone interact. energy: 0.350 local terms energy: -174.098020 where: bonds (distance) C4'-P energy: -39.628 bonds (distance) P-C4' energy: -48.164 flat angles C4'-P-C4' energy: -35.794 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -32.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -400.251736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.251736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.251736 (E_RNA) where: Base-Base interactions energy: -224.798 where: short stacking energy: -127.871 Base-Backbone interact. energy: 0.272 local terms energy: -175.725133 where: bonds (distance) C4'-P energy: -41.642 bonds (distance) P-C4' energy: -42.422 flat angles C4'-P-C4' energy: -41.889 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -27.043 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: 9, replica: 10 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -287.683817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.683817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.683817 (E_RNA) where: Base-Base interactions energy: -145.946 where: short stacking energy: -89.761 Base-Backbone interact. energy: -1.237 local terms energy: -140.500488 where: bonds (distance) C4'-P energy: -43.342 bonds (distance) P-C4' energy: -37.635 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -7.407 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: 10, replica: 6 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -206.404092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.404092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.404092 (E_RNA) where: Base-Base interactions energy: -77.405 where: short stacking energy: -60.648 Base-Backbone interact. energy: -0.532 local terms energy: -128.466798 where: bonds (distance) C4'-P energy: -36.096 bonds (distance) P-C4' energy: -48.851 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: 4.339 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: 1, replica: 4 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -748.968721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.968721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.968721 (E_RNA) where: Base-Base interactions energy: -509.187 where: short stacking energy: -237.817 Base-Backbone interact. energy: 0.261 local terms energy: -240.042527 where: bonds (distance) C4'-P energy: -42.945 bonds (distance) P-C4' energy: -39.988 flat angles C4'-P-C4' energy: -47.751 flat angles P-C4'-P energy: -37.712 tors. eta vs tors. theta energy: -71.647 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: 2, replica: 2 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -718.586300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.586300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.586300 (E_RNA) where: Base-Base interactions energy: -469.655 where: short stacking energy: -228.260 Base-Backbone interact. energy: -0.095 local terms energy: -248.835644 where: bonds (distance) C4'-P energy: -43.728 bonds (distance) P-C4' energy: -46.773 flat angles C4'-P-C4' energy: -55.829 flat angles P-C4'-P energy: -30.418 tors. eta vs tors. theta energy: -72.088 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: 1 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -677.132856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.132856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.132856 (E_RNA) where: Base-Base interactions energy: -460.171 where: short stacking energy: -212.362 Base-Backbone interact. energy: 0.737 local terms energy: -217.698956 where: bonds (distance) C4'-P energy: -42.372 bonds (distance) P-C4' energy: -39.777 flat angles C4'-P-C4' energy: -45.603 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -63.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -700.500410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.500410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.500410 (E_RNA) where: Base-Base interactions energy: -468.332 where: short stacking energy: -195.498 Base-Backbone interact. energy: -6.420 local terms energy: -225.747942 where: bonds (distance) C4'-P energy: -35.069 bonds (distance) P-C4' energy: -47.780 flat angles C4'-P-C4' energy: -49.920 flat angles P-C4'-P energy: -41.602 tors. eta vs tors. theta energy: -51.376 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: 5, replica: 5 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -579.343963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.343963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.343963 (E_RNA) where: Base-Base interactions energy: -369.994 where: short stacking energy: -178.683 Base-Backbone interact. energy: -0.157 local terms energy: -209.193595 where: bonds (distance) C4'-P energy: -44.000 bonds (distance) P-C4' energy: -45.632 flat angles C4'-P-C4' energy: -38.964 flat angles P-C4'-P energy: -29.846 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: 6, replica: 8 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -575.919024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.919024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.919024 (E_RNA) where: Base-Base interactions energy: -379.454 where: short stacking energy: -185.983 Base-Backbone interact. energy: -0.822 local terms energy: -195.643320 where: bonds (distance) C4'-P energy: -33.776 bonds (distance) P-C4' energy: -42.216 flat angles C4'-P-C4' energy: -48.972 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -44.373 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: 9 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -481.351302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.351302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.351302 (E_RNA) where: Base-Base interactions energy: -303.940 where: short stacking energy: -155.283 Base-Backbone interact. energy: -0.593 local terms energy: -176.817783 where: bonds (distance) C4'-P energy: -37.440 bonds (distance) P-C4' energy: -46.210 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -37.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -381.144305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.144305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.144305 (E_RNA) where: Base-Base interactions energy: -225.208 where: short stacking energy: -116.179 Base-Backbone interact. energy: -0.405 local terms energy: -155.530444 where: bonds (distance) C4'-P energy: -38.723 bonds (distance) P-C4' energy: -39.553 flat angles C4'-P-C4' energy: -36.719 flat angles P-C4'-P energy: -18.904 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: 10 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -259.443706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.443706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.443706 (E_RNA) where: Base-Base interactions energy: -119.522 where: short stacking energy: -74.434 Base-Backbone interact. energy: -0.826 local terms energy: -139.095309 where: bonds (distance) C4'-P energy: -33.438 bonds (distance) P-C4' energy: -36.102 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -11.009 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: 10, replica: 6 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -192.462190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.462190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.462190 (E_RNA) where: Base-Base interactions energy: -74.741 where: short stacking energy: -52.962 Base-Backbone interact. energy: -0.702 local terms energy: -117.018914 where: bonds (distance) C4'-P energy: -40.044 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: 5.629 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: 1, replica: 4 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -741.055242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.055242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.055242 (E_RNA) where: Base-Base interactions energy: -497.979 where: short stacking energy: -228.801 Base-Backbone interact. energy: -0.801 local terms energy: -242.275306 where: bonds (distance) C4'-P energy: -32.269 bonds (distance) P-C4' energy: -51.163 flat angles C4'-P-C4' energy: -52.832 flat angles P-C4'-P energy: -33.785 tors. eta vs tors. theta energy: -72.226 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: 2 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -714.828344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.828344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.828344 (E_RNA) where: Base-Base interactions energy: -472.025 where: short stacking energy: -243.358 Base-Backbone interact. energy: 1.364 local terms energy: -244.167766 where: bonds (distance) C4'-P energy: -49.124 bonds (distance) P-C4' energy: -42.088 flat angles C4'-P-C4' energy: -49.516 flat angles P-C4'-P energy: -34.380 tors. eta vs tors. theta energy: -69.059 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: 3, replica: 1 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -683.040057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.040057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.040057 (E_RNA) where: Base-Base interactions energy: -459.048 where: short stacking energy: -213.926 Base-Backbone interact. energy: -2.944 local terms energy: -221.047833 where: bonds (distance) C4'-P energy: -47.877 bonds (distance) P-C4' energy: -38.354 flat angles C4'-P-C4' energy: -45.507 flat angles P-C4'-P energy: -34.795 tors. eta vs tors. theta energy: -54.515 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: 4, replica: 7 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -684.540149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.540149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.540149 (E_RNA) where: Base-Base interactions energy: -461.248 where: short stacking energy: -194.328 Base-Backbone interact. energy: -3.357 local terms energy: -219.935215 where: bonds (distance) C4'-P energy: -44.934 bonds (distance) P-C4' energy: -45.338 flat angles C4'-P-C4' energy: -46.215 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -57.748 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: 5 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -587.157028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.157028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.157028 (E_RNA) where: Base-Base interactions energy: -379.390 where: short stacking energy: -190.977 Base-Backbone interact. energy: -0.544 local terms energy: -207.222706 where: bonds (distance) C4'-P energy: -37.248 bonds (distance) P-C4' energy: -47.133 flat angles C4'-P-C4' energy: -52.188 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -42.953 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: 8 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -557.814875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.814875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.814875 (E_RNA) where: Base-Base interactions energy: -367.722 where: short stacking energy: -178.295 Base-Backbone interact. energy: -1.424 local terms energy: -188.668605 where: bonds (distance) C4'-P energy: -31.735 bonds (distance) P-C4' energy: -45.135 flat angles C4'-P-C4' energy: -39.775 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -44.602 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: 9 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -445.641425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.641425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.641425 (E_RNA) where: Base-Base interactions energy: -274.971 where: short stacking energy: -119.450 Base-Backbone interact. energy: 1.468 local terms energy: -172.137856 where: bonds (distance) C4'-P energy: -36.652 bonds (distance) P-C4' energy: -44.126 flat angles C4'-P-C4' energy: -40.798 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -23.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -405.325588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.325588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.325588 (E_RNA) where: Base-Base interactions energy: -233.905 where: short stacking energy: -132.429 Base-Backbone interact. energy: -0.458 local terms energy: -170.962340 where: bonds (distance) C4'-P energy: -29.442 bonds (distance) P-C4' energy: -38.819 flat angles C4'-P-C4' energy: -46.653 flat angles P-C4'-P energy: -24.964 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: 10 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -277.052471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.052471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.052471 (E_RNA) where: Base-Base interactions energy: -129.747 where: short stacking energy: -74.566 Base-Backbone interact. energy: 1.052 local terms energy: -148.357259 where: bonds (distance) C4'-P energy: -34.769 bonds (distance) P-C4' energy: -39.275 flat angles C4'-P-C4' energy: -37.451 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -11.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -220.095645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.095645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.095645 (E_RNA) where: Base-Base interactions energy: -89.204 where: short stacking energy: -75.396 Base-Backbone interact. energy: 3.908 local terms energy: -134.800065 where: bonds (distance) C4'-P energy: -38.160 bonds (distance) P-C4' energy: -42.203 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -2.424 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: 2 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -732.216801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.216801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.216801 (E_RNA) where: Base-Base interactions energy: -485.769 where: short stacking energy: -237.547 Base-Backbone interact. energy: -0.581 local terms energy: -245.866345 where: bonds (distance) C4'-P energy: -47.454 bonds (distance) P-C4' energy: -45.933 flat angles C4'-P-C4' energy: -48.939 flat angles P-C4'-P energy: -32.932 tors. eta vs tors. theta energy: -70.608 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: 2, replica: 4 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -726.854041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.854041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.854041 (E_RNA) where: Base-Base interactions energy: -478.186 where: short stacking energy: -234.128 Base-Backbone interact. energy: -0.884 local terms energy: -247.783870 where: bonds (distance) C4'-P energy: -45.413 bonds (distance) P-C4' energy: -50.955 flat angles C4'-P-C4' energy: -47.713 flat angles P-C4'-P energy: -34.127 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: 3, replica: 7 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -708.441867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.441867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.441867 (E_RNA) where: Base-Base interactions energy: -482.129 where: short stacking energy: -201.442 Base-Backbone interact. energy: 0.089 local terms energy: -226.402713 where: bonds (distance) C4'-P energy: -43.486 bonds (distance) P-C4' energy: -43.308 flat angles C4'-P-C4' energy: -50.115 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -63.089 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: 1 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -664.023808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.023808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.023808 (E_RNA) where: Base-Base interactions energy: -442.181 where: short stacking energy: -189.090 Base-Backbone interact. energy: -0.740 local terms energy: -221.102330 where: bonds (distance) C4'-P energy: -44.362 bonds (distance) P-C4' energy: -43.476 flat angles C4'-P-C4' energy: -48.012 flat angles P-C4'-P energy: -29.185 tors. eta vs tors. theta energy: -56.068 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: 5 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -584.560822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.560822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.560822 (E_RNA) where: Base-Base interactions energy: -369.795 where: short stacking energy: -176.581 Base-Backbone interact. energy: -1.946 local terms energy: -212.820359 where: bonds (distance) C4'-P energy: -41.709 bonds (distance) P-C4' energy: -46.127 flat angles C4'-P-C4' energy: -47.001 flat angles P-C4'-P energy: -33.202 tors. eta vs tors. theta energy: -44.781 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: 8 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -590.338166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.338166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.338166 (E_RNA) where: Base-Base interactions energy: -368.649 where: short stacking energy: -181.640 Base-Backbone interact. energy: 0.372 local terms energy: -222.060924 where: bonds (distance) C4'-P energy: -51.174 bonds (distance) P-C4' energy: -47.119 flat angles C4'-P-C4' energy: -47.095 flat angles P-C4'-P energy: -30.999 tors. eta vs tors. theta energy: -45.673 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: 7, replica: 9 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -424.764038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.764038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.764038 (E_RNA) where: Base-Base interactions energy: -271.347 where: short stacking energy: -135.667 Base-Backbone interact. energy: -0.768 local terms energy: -152.649533 where: bonds (distance) C4'-P energy: -39.783 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -38.515 flat angles P-C4'-P energy: -31.334 tors. eta vs tors. theta energy: -24.044 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: 3 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -388.681278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.681278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.681278 (E_RNA) where: Base-Base interactions energy: -227.690 where: short stacking energy: -121.467 Base-Backbone interact. energy: -1.039 local terms energy: -159.951949 where: bonds (distance) C4'-P energy: -30.104 bonds (distance) P-C4' energy: -50.494 flat angles C4'-P-C4' energy: -34.849 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -21.464 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: 9, replica: 6 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -250.193861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.193861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.193861 (E_RNA) where: Base-Base interactions energy: -108.763 where: short stacking energy: -91.149 Base-Backbone interact. energy: -0.660 local terms energy: -140.770823 where: bonds (distance) C4'-P energy: -44.240 bonds (distance) P-C4' energy: -42.262 flat angles C4'-P-C4' energy: -21.706 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -9.242 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: 10, replica: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -278.818314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.818314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.818314 (E_RNA) where: Base-Base interactions energy: -141.763 where: short stacking energy: -71.446 Base-Backbone interact. energy: 1.378 local terms energy: -138.433652 where: bonds (distance) C4'-P energy: -37.537 bonds (distance) P-C4' energy: -39.806 flat angles C4'-P-C4' energy: -41.635 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: 0.797 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: 2 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -758.240522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.240522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.240522 (E_RNA) where: Base-Base interactions energy: -493.372 where: short stacking energy: -236.355 Base-Backbone interact. energy: -0.730 local terms energy: -264.138446 where: bonds (distance) C4'-P energy: -50.001 bonds (distance) P-C4' energy: -52.230 flat angles C4'-P-C4' energy: -51.873 flat angles P-C4'-P energy: -40.493 tors. eta vs tors. theta energy: -69.541 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: 4 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -737.147908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.147908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.147908 (E_RNA) where: Base-Base interactions energy: -499.339 where: short stacking energy: -219.251 Base-Backbone interact. energy: 2.671 local terms energy: -240.480105 where: bonds (distance) C4'-P energy: -46.567 bonds (distance) P-C4' energy: -43.192 flat angles C4'-P-C4' energy: -55.173 flat angles P-C4'-P energy: -35.588 tors. eta vs tors. theta energy: -59.960 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: 7 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -691.431921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.431921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.431921 (E_RNA) where: Base-Base interactions energy: -474.760 where: short stacking energy: -202.284 Base-Backbone interact. energy: 1.965 local terms energy: -218.636963 where: bonds (distance) C4'-P energy: -41.784 bonds (distance) P-C4' energy: -44.421 flat angles C4'-P-C4' energy: -49.575 flat angles P-C4'-P energy: -30.362 tors. eta vs tors. theta energy: -52.495 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: 4, replica: 1 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -676.295242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.295242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.295242 (E_RNA) where: Base-Base interactions energy: -448.415 where: short stacking energy: -198.736 Base-Backbone interact. energy: 0.018 local terms energy: -227.898839 where: bonds (distance) C4'-P energy: -36.314 bonds (distance) P-C4' energy: -52.003 flat angles C4'-P-C4' energy: -49.738 flat angles P-C4'-P energy: -32.150 tors. eta vs tors. theta energy: -57.694 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: 5 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -588.186542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.186542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.186542 (E_RNA) where: Base-Base interactions energy: -380.032 where: short stacking energy: -180.856 Base-Backbone interact. energy: -1.378 local terms energy: -206.776479 where: bonds (distance) C4'-P energy: -35.641 bonds (distance) P-C4' energy: -48.819 flat angles C4'-P-C4' energy: -45.568 flat angles P-C4'-P energy: -29.541 tors. eta vs tors. theta energy: -47.208 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: 6, replica: 8 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -575.107504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.107504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.107504 (E_RNA) where: Base-Base interactions energy: -380.420 where: short stacking energy: -171.683 Base-Backbone interact. energy: 0.674 local terms energy: -195.361166 where: bonds (distance) C4'-P energy: -34.156 bonds (distance) P-C4' energy: -36.964 flat angles C4'-P-C4' energy: -42.919 flat angles P-C4'-P energy: -34.719 tors. eta vs tors. theta energy: -46.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -421.796893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.796893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.796893 (E_RNA) where: Base-Base interactions energy: -269.730 where: short stacking energy: -139.125 Base-Backbone interact. energy: 0.638 local terms energy: -152.704362 where: bonds (distance) C4'-P energy: -30.311 bonds (distance) P-C4' energy: -43.188 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -22.958 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: 3 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -397.303773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.303773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.303773 (E_RNA) where: Base-Base interactions energy: -234.598 where: short stacking energy: -125.434 Base-Backbone interact. energy: 2.459 local terms energy: -165.164160 where: bonds (distance) C4'-P energy: -39.874 bonds (distance) P-C4' energy: -32.922 flat angles C4'-P-C4' energy: -43.233 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -26.345 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: 9, replica: 6 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -235.320055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.320055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.320055 (E_RNA) where: Base-Base interactions energy: -100.974 where: short stacking energy: -83.763 Base-Backbone interact. energy: -1.364 local terms energy: -132.982620 where: bonds (distance) C4'-P energy: -45.793 bonds (distance) P-C4' energy: -42.920 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -8.365 tors. eta vs tors. theta energy: -4.708 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: 10, replica: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -255.197535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.197535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.197535 (E_RNA) where: Base-Base interactions energy: -119.258 where: short stacking energy: -64.547 Base-Backbone interact. energy: 0.040 local terms energy: -135.979882 where: bonds (distance) C4'-P energy: -38.028 bonds (distance) P-C4' energy: -36.055 flat angles C4'-P-C4' energy: -37.894 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: 1.053 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: 4 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -762.379430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.379430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.379430 (E_RNA) where: Base-Base interactions energy: -521.377 where: short stacking energy: -251.173 Base-Backbone interact. energy: -0.306 local terms energy: -240.696762 where: bonds (distance) C4'-P energy: -41.789 bonds (distance) P-C4' energy: -49.583 flat angles C4'-P-C4' energy: -53.642 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -70.116 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: 2 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -737.624746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.624746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.624746 (E_RNA) where: Base-Base interactions energy: -498.401 where: short stacking energy: -254.965 Base-Backbone interact. energy: -0.028 local terms energy: -239.195339 where: bonds (distance) C4'-P energy: -42.330 bonds (distance) P-C4' energy: -48.119 flat angles C4'-P-C4' energy: -48.444 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -72.654 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: 7 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -689.601373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.601373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.601373 (E_RNA) where: Base-Base interactions energy: -462.924 where: short stacking energy: -215.388 Base-Backbone interact. energy: -1.752 local terms energy: -224.925709 where: bonds (distance) C4'-P energy: -41.241 bonds (distance) P-C4' energy: -42.759 flat angles C4'-P-C4' energy: -49.641 flat angles P-C4'-P energy: -38.439 tors. eta vs tors. theta energy: -52.846 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: 180 Temperature: 1.050000 Total energy: -630.413468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.413468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.413468 (E_RNA) where: Base-Base interactions energy: -403.108 where: short stacking energy: -192.525 Base-Backbone interact. energy: -0.370 local terms energy: -226.934921 where: bonds (distance) C4'-P energy: -45.689 bonds (distance) P-C4' energy: -44.674 flat angles C4'-P-C4' energy: -43.225 flat angles P-C4'-P energy: -36.208 tors. eta vs tors. theta energy: -57.139 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: 5, replica: 8 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -593.555909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.555909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.555909 (E_RNA) where: Base-Base interactions energy: -397.801 where: short stacking energy: -180.329 Base-Backbone interact. energy: 0.623 local terms energy: -196.377303 where: bonds (distance) C4'-P energy: -36.749 bonds (distance) P-C4' energy: -45.889 flat angles C4'-P-C4' energy: -42.254 flat angles P-C4'-P energy: -29.382 tors. eta vs tors. theta energy: -42.103 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: 6, replica: 5 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -555.475934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.475934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.475934 (E_RNA) where: Base-Base interactions energy: -373.656 where: short stacking energy: -179.745 Base-Backbone interact. energy: 0.452 local terms energy: -182.272819 where: bonds (distance) C4'-P energy: -33.086 bonds (distance) P-C4' energy: -39.001 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -29.184 tors. eta vs tors. theta energy: -47.958 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: 7, replica: 3 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -409.263445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.263445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.263445 (E_RNA) where: Base-Base interactions energy: -245.621 where: short stacking energy: -141.137 Base-Backbone interact. energy: -2.497 local terms energy: -161.145281 where: bonds (distance) C4'-P energy: -34.198 bonds (distance) P-C4' energy: -36.492 flat angles C4'-P-C4' energy: -36.850 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -36.870 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: 9 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -419.216159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.216159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.216159 (E_RNA) where: Base-Base interactions energy: -252.032 where: short stacking energy: -122.900 Base-Backbone interact. energy: -1.398 local terms energy: -165.786689 where: bonds (distance) C4'-P energy: -32.606 bonds (distance) P-C4' energy: -45.506 flat angles C4'-P-C4' energy: -38.943 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -24.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -219.596618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.596618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.596618 (E_RNA) where: Base-Base interactions energy: -81.239 where: short stacking energy: -72.962 Base-Backbone interact. energy: -0.753 local terms energy: -137.605475 where: bonds (distance) C4'-P energy: -30.994 bonds (distance) P-C4' energy: -42.664 flat angles C4'-P-C4' energy: -37.847 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -4.210 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: 10, replica: 6 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -193.380741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.380741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.380741 (E_RNA) where: Base-Base interactions energy: -66.673 where: short stacking energy: -60.913 Base-Backbone interact. energy: -0.725 local terms energy: -125.982424 where: bonds (distance) C4'-P energy: -32.941 bonds (distance) P-C4' energy: -40.334 flat angles C4'-P-C4' energy: -35.844 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: 9.327 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: 1, replica: 4 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -785.255323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.255323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.255323 (E_RNA) where: Base-Base interactions energy: -530.882 where: short stacking energy: -259.453 Base-Backbone interact. energy: -0.045 local terms energy: -254.327945 where: bonds (distance) C4'-P energy: -37.776 bonds (distance) P-C4' energy: -52.614 flat angles C4'-P-C4' energy: -54.726 flat angles P-C4'-P energy: -39.358 tors. eta vs tors. theta energy: -69.854 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: 2, replica: 2 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -743.713863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.713863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.713863 (E_RNA) where: Base-Base interactions energy: -494.556 where: short stacking energy: -249.222 Base-Backbone interact. energy: -0.632 local terms energy: -248.525071 where: bonds (distance) C4'-P energy: -40.455 bonds (distance) P-C4' energy: -47.914 flat angles C4'-P-C4' energy: -50.889 flat angles P-C4'-P energy: -37.268 tors. eta vs tors. theta energy: -71.999 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: 3, replica: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -682.013474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.013474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.013474 (E_RNA) where: Base-Base interactions energy: -457.830 where: short stacking energy: -200.320 Base-Backbone interact. energy: -2.252 local terms energy: -221.931837 where: bonds (distance) C4'-P energy: -43.502 bonds (distance) P-C4' energy: -43.448 flat angles C4'-P-C4' energy: -50.172 flat angles P-C4'-P energy: -31.353 tors. eta vs tors. theta energy: -53.457 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: 1 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -673.753569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.753569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.753569 (E_RNA) where: Base-Base interactions energy: -444.073 where: short stacking energy: -204.448 Base-Backbone interact. energy: -0.319 local terms energy: -229.361501 where: bonds (distance) C4'-P energy: -40.614 bonds (distance) P-C4' energy: -44.968 flat angles C4'-P-C4' energy: -44.974 flat angles P-C4'-P energy: -37.270 tors. eta vs tors. theta energy: -61.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -594.574734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.574734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.574734 (E_RNA) where: Base-Base interactions energy: -399.901 where: short stacking energy: -188.836 Base-Backbone interact. energy: -1.078 local terms energy: -193.595431 where: bonds (distance) C4'-P energy: -35.252 bonds (distance) P-C4' energy: -43.849 flat angles C4'-P-C4' energy: -49.092 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -48.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -575.499225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.499225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.499225 (E_RNA) where: Base-Base interactions energy: -385.076 where: short stacking energy: -185.126 Base-Backbone interact. energy: -0.616 local terms energy: -189.806897 where: bonds (distance) C4'-P energy: -42.482 bonds (distance) P-C4' energy: -35.141 flat angles C4'-P-C4' energy: -48.969 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -37.590 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: 7, replica: 3 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -448.136037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.136037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.136037 (E_RNA) where: Base-Base interactions energy: -269.233 where: short stacking energy: -145.167 Base-Backbone interact. energy: -0.725 local terms energy: -178.177631 where: bonds (distance) C4'-P energy: -42.117 bonds (distance) P-C4' energy: -42.536 flat angles C4'-P-C4' energy: -36.155 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -31.377 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: 8, replica: 9 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -355.182465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.182465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.182465 (E_RNA) where: Base-Base interactions energy: -214.063 where: short stacking energy: -130.760 Base-Backbone interact. energy: 3.443 local terms energy: -144.561600 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -37.500 flat angles C4'-P-C4' energy: -44.355 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -17.879 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: 10 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -239.200732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.200732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.200732 (E_RNA) where: Base-Base interactions energy: -110.396 where: short stacking energy: -80.004 Base-Backbone interact. energy: 0.816 local terms energy: -129.620767 where: bonds (distance) C4'-P energy: -39.249 bonds (distance) P-C4' energy: -36.149 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -3.161 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: 10, replica: 6 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -227.064650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.064650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.064650 (E_RNA) where: Base-Base interactions energy: -107.258 where: short stacking energy: -67.609 Base-Backbone interact. energy: 2.172 local terms energy: -121.979106 where: bonds (distance) C4'-P energy: -40.852 bonds (distance) P-C4' energy: -36.176 flat angles C4'-P-C4' energy: -23.973 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: 2.210 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: 1, replica: 4 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -783.629092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.629092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.629092 (E_RNA) where: Base-Base interactions energy: -519.531 where: short stacking energy: -242.717 Base-Backbone interact. energy: -0.475 local terms energy: -263.623450 where: bonds (distance) C4'-P energy: -47.639 bonds (distance) P-C4' energy: -51.141 flat angles C4'-P-C4' energy: -51.350 flat angles P-C4'-P energy: -39.881 tors. eta vs tors. theta energy: -73.613 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: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -746.162843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.162843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.162843 (E_RNA) where: Base-Base interactions energy: -495.959 where: short stacking energy: -236.880 Base-Backbone interact. energy: -1.629 local terms energy: -248.574894 where: bonds (distance) C4'-P energy: -40.096 bonds (distance) P-C4' energy: -47.418 flat angles C4'-P-C4' energy: -51.105 flat angles P-C4'-P energy: -35.511 tors. eta vs tors. theta energy: -74.446 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: 3, replica: 1 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -693.722664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.722664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.722664 (E_RNA) where: Base-Base interactions energy: -466.637 where: short stacking energy: -226.277 Base-Backbone interact. energy: -0.950 local terms energy: -226.135270 where: bonds (distance) C4'-P energy: -31.848 bonds (distance) P-C4' energy: -49.822 flat angles C4'-P-C4' energy: -48.535 flat angles P-C4'-P energy: -28.985 tors. eta vs tors. theta energy: -66.946 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: 4, replica: 7 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -650.046171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.046171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.046171 (E_RNA) where: Base-Base interactions energy: -444.704 where: short stacking energy: -189.379 Base-Backbone interact. energy: -0.957 local terms energy: -204.385448 where: bonds (distance) C4'-P energy: -44.221 bonds (distance) P-C4' energy: -37.757 flat angles C4'-P-C4' energy: -45.528 flat angles P-C4'-P energy: -33.327 tors. eta vs tors. theta energy: -43.553 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: 8 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -598.601369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.601369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.601369 (E_RNA) where: Base-Base interactions energy: -388.080 where: short stacking energy: -180.676 Base-Backbone interact. energy: -0.684 local terms energy: -209.837352 where: bonds (distance) C4'-P energy: -43.212 bonds (distance) P-C4' energy: -43.225 flat angles C4'-P-C4' energy: -42.767 flat angles P-C4'-P energy: -29.921 tors. eta vs tors. theta energy: -50.713 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: 6, replica: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -570.453494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.453494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.453494 (E_RNA) where: Base-Base interactions energy: -373.139 where: short stacking energy: -167.244 Base-Backbone interact. energy: 0.074 local terms energy: -197.388775 where: bonds (distance) C4'-P energy: -38.607 bonds (distance) P-C4' energy: -35.792 flat angles C4'-P-C4' energy: -47.959 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -48.529 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: 7, replica: 3 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -418.018102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.018102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.018102 (E_RNA) where: Base-Base interactions energy: -257.541 where: short stacking energy: -133.354 Base-Backbone interact. energy: -1.121 local terms energy: -159.355842 where: bonds (distance) C4'-P energy: -39.735 bonds (distance) P-C4' energy: -34.999 flat angles C4'-P-C4' energy: -40.552 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -17.483 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: 8, replica: 9 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -280.080528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.080528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.080528 (E_RNA) where: Base-Base interactions energy: -137.427 where: short stacking energy: -59.034 Base-Backbone interact. energy: -0.478 local terms energy: -142.175454 where: bonds (distance) C4'-P energy: -39.762 bonds (distance) P-C4' energy: -46.687 flat angles C4'-P-C4' energy: -39.644 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: 7.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -245.315160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.315160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.315160 (E_RNA) where: Base-Base interactions energy: -98.698 where: short stacking energy: -95.101 Base-Backbone interact. energy: 0.878 local terms energy: -147.494321 where: bonds (distance) C4'-P energy: -43.752 bonds (distance) P-C4' energy: -39.234 flat angles C4'-P-C4' energy: -45.173 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -3.266 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: 10 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -189.678514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.678514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.678514 (E_RNA) where: Base-Base interactions energy: -61.212 where: short stacking energy: -55.450 Base-Backbone interact. energy: 0.432 local terms energy: -128.899136 where: bonds (distance) C4'-P energy: -46.874 bonds (distance) P-C4' energy: -38.206 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: 6.973 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: 1, replica: 4 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -762.042801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.042801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.042801 (E_RNA) where: Base-Base interactions energy: -515.740 where: short stacking energy: -236.320 Base-Backbone interact. energy: -1.053 local terms energy: -245.250163 where: bonds (distance) C4'-P energy: -42.253 bonds (distance) P-C4' energy: -44.871 flat angles C4'-P-C4' energy: -52.815 flat angles P-C4'-P energy: -36.117 tors. eta vs tors. theta energy: -69.194 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: 2 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -723.582968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.582968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.582968 (E_RNA) where: Base-Base interactions energy: -480.872 where: short stacking energy: -226.777 Base-Backbone interact. energy: 0.414 local terms energy: -243.125097 where: bonds (distance) C4'-P energy: -42.961 bonds (distance) P-C4' energy: -47.215 flat angles C4'-P-C4' energy: -54.502 flat angles P-C4'-P energy: -35.968 tors. eta vs tors. theta energy: -62.479 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: 3, replica: 1 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -684.033107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.033107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.033107 (E_RNA) where: Base-Base interactions energy: -447.461 where: short stacking energy: -207.788 Base-Backbone interact. energy: -2.332 local terms energy: -234.240270 where: bonds (distance) C4'-P energy: -46.070 bonds (distance) P-C4' energy: -49.610 flat angles C4'-P-C4' energy: -48.790 flat angles P-C4'-P energy: -32.686 tors. eta vs tors. theta energy: -57.084 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: 4, replica: 7 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -646.552839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.552839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.552839 (E_RNA) where: Base-Base interactions energy: -430.189 where: short stacking energy: -196.986 Base-Backbone interact. energy: -0.160 local terms energy: -216.204428 where: bonds (distance) C4'-P energy: -44.359 bonds (distance) P-C4' energy: -42.944 flat angles C4'-P-C4' energy: -44.393 flat angles P-C4'-P energy: -32.318 tors. eta vs tors. theta energy: -52.191 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: 8 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -621.619842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.619842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.619842 (E_RNA) where: Base-Base interactions energy: -403.486 where: short stacking energy: -195.240 Base-Backbone interact. energy: 1.875 local terms energy: -220.009015 where: bonds (distance) C4'-P energy: -39.922 bonds (distance) P-C4' energy: -37.791 flat angles C4'-P-C4' energy: -54.924 flat angles P-C4'-P energy: -31.889 tors. eta vs tors. theta energy: -55.483 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: 6, replica: 5 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -554.423734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.423734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.423734 (E_RNA) where: Base-Base interactions energy: -367.364 where: short stacking energy: -159.182 Base-Backbone interact. energy: -0.331 local terms energy: -186.728686 where: bonds (distance) C4'-P energy: -33.954 bonds (distance) P-C4' energy: -42.211 flat angles C4'-P-C4' energy: -41.804 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -44.572 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: 7, replica: 3 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -387.036617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.036617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.036617 (E_RNA) where: Base-Base interactions energy: -196.026 where: short stacking energy: -115.071 Base-Backbone interact. energy: -0.281 local terms energy: -190.728908 where: bonds (distance) C4'-P energy: -40.435 bonds (distance) P-C4' energy: -46.380 flat angles C4'-P-C4' energy: -45.702 flat angles P-C4'-P energy: -29.035 tors. eta vs tors. theta energy: -29.177 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: 6 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -273.131734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.131734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.131734 (E_RNA) where: Base-Base interactions energy: -125.090 where: short stacking energy: -102.053 Base-Backbone interact. energy: -1.723 local terms energy: -146.319026 where: bonds (distance) C4'-P energy: -42.507 bonds (distance) P-C4' energy: -37.783 flat angles C4'-P-C4' energy: -40.992 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -11.542 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: 9 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -303.271203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.271203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.271203 (E_RNA) where: Base-Base interactions energy: -135.536 where: short stacking energy: -90.057 Base-Backbone interact. energy: 0.677 local terms energy: -168.412480 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -53.396 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -22.068 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: 10, replica: 10 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -200.133308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.133308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.133308 (E_RNA) where: Base-Base interactions energy: -68.538 where: short stacking energy: -48.663 Base-Backbone interact. energy: 0.535 local terms energy: -132.130264 where: bonds (distance) C4'-P energy: -39.189 bonds (distance) P-C4' energy: -41.348 flat angles C4'-P-C4' energy: -39.511 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: 11.324 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: 1, replica: 2 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -751.845419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.845419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.845419 (E_RNA) where: Base-Base interactions energy: -516.243 where: short stacking energy: -256.535 Base-Backbone interact. energy: -0.909 local terms energy: -234.693232 where: bonds (distance) C4'-P energy: -41.665 bonds (distance) P-C4' energy: -41.842 flat angles C4'-P-C4' energy: -52.561 flat angles P-C4'-P energy: -32.158 tors. eta vs tors. theta energy: -66.468 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: 4 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -725.005940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.005940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.005940 (E_RNA) where: Base-Base interactions energy: -481.933 where: short stacking energy: -219.315 Base-Backbone interact. energy: -1.150 local terms energy: -241.922191 where: bonds (distance) C4'-P energy: -49.324 bonds (distance) P-C4' energy: -46.350 flat angles C4'-P-C4' energy: -48.968 flat angles P-C4'-P energy: -29.197 tors. eta vs tors. theta energy: -68.084 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: 3, replica: 1 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -688.587099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.587099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.587099 (E_RNA) where: Base-Base interactions energy: -466.289 where: short stacking energy: -208.602 Base-Backbone interact. energy: 1.699 local terms energy: -223.997033 where: bonds (distance) C4'-P energy: -38.228 bonds (distance) P-C4' energy: -50.299 flat angles C4'-P-C4' energy: -53.439 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -56.581 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: 7 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -644.297160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.297160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.297160 (E_RNA) where: Base-Base interactions energy: -424.944 where: short stacking energy: -199.364 Base-Backbone interact. energy: 1.607 local terms energy: -220.960454 where: bonds (distance) C4'-P energy: -44.999 bonds (distance) P-C4' energy: -39.273 flat angles C4'-P-C4' energy: -48.383 flat angles P-C4'-P energy: -32.634 tors. eta vs tors. theta energy: -55.672 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: 5, replica: 8 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -594.227219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.227219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.227219 (E_RNA) where: Base-Base interactions energy: -402.460 where: short stacking energy: -181.327 Base-Backbone interact. energy: -1.697 local terms energy: -190.069717 where: bonds (distance) C4'-P energy: -43.604 bonds (distance) P-C4' energy: -37.233 flat angles C4'-P-C4' energy: -40.986 flat angles P-C4'-P energy: -27.552 tors. eta vs tors. theta energy: -40.695 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: 5 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -583.814993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.814993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.814993 (E_RNA) where: Base-Base interactions energy: -395.452 where: short stacking energy: -172.941 Base-Backbone interact. energy: -0.870 local terms energy: -187.493071 where: bonds (distance) C4'-P energy: -37.441 bonds (distance) P-C4' energy: -37.167 flat angles C4'-P-C4' energy: -44.219 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -43.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -395.045485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.045485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.045485 (E_RNA) where: Base-Base interactions energy: -239.671 where: short stacking energy: -132.689 Base-Backbone interact. energy: -0.262 local terms energy: -155.112193 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -34.298 flat angles C4'-P-C4' energy: -46.691 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -25.286 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: 8, replica: 6 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -273.825285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.825285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.825285 (E_RNA) where: Base-Base interactions energy: -146.635 where: short stacking energy: -107.377 Base-Backbone interact. energy: -0.293 local terms energy: -126.897427 where: bonds (distance) C4'-P energy: -31.421 bonds (distance) P-C4' energy: -37.691 flat angles C4'-P-C4' energy: -20.979 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -14.895 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: 9, replica: 9 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -257.867212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.867212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.867212 (E_RNA) where: Base-Base interactions energy: -135.008 where: short stacking energy: -96.378 Base-Backbone interact. energy: 0.144 local terms energy: -123.003167 where: bonds (distance) C4'-P energy: -32.912 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -39.856 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -0.945 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: 10 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -216.162409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.162409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.162409 (E_RNA) where: Base-Base interactions energy: -93.997 where: short stacking energy: -61.071 Base-Backbone interact. energy: 1.980 local terms energy: -124.145248 where: bonds (distance) C4'-P energy: -35.901 bonds (distance) P-C4' energy: -32.516 flat angles C4'-P-C4' energy: -36.391 flat angles P-C4'-P energy: -27.734 tors. eta vs tors. theta energy: 8.397 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: 2 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -753.274954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.274954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.274954 (E_RNA) where: Base-Base interactions energy: -496.796 where: short stacking energy: -246.582 Base-Backbone interact. energy: -0.608 local terms energy: -255.870976 where: bonds (distance) C4'-P energy: -47.520 bonds (distance) P-C4' energy: -45.289 flat angles C4'-P-C4' energy: -51.701 flat angles P-C4'-P energy: -37.359 tors. eta vs tors. theta energy: -74.002 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: 2, replica: 4 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -720.012147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.012147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.012147 (E_RNA) where: Base-Base interactions energy: -488.757 where: short stacking energy: -221.746 Base-Backbone interact. energy: -1.457 local terms energy: -229.798401 where: bonds (distance) C4'-P energy: -45.233 bonds (distance) P-C4' energy: -47.996 flat angles C4'-P-C4' energy: -47.623 flat angles P-C4'-P energy: -29.884 tors. eta vs tors. theta energy: -59.063 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: 3, replica: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -702.033900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.033900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.033900 (E_RNA) where: Base-Base interactions energy: -471.918 where: short stacking energy: -225.429 Base-Backbone interact. energy: -1.097 local terms energy: -229.019383 where: bonds (distance) C4'-P energy: -41.324 bonds (distance) P-C4' energy: -46.551 flat angles C4'-P-C4' energy: -44.784 flat angles P-C4'-P energy: -35.013 tors. eta vs tors. theta energy: -61.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -616.045577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.045577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.045577 (E_RNA) where: Base-Base interactions energy: -413.559 where: short stacking energy: -185.771 Base-Backbone interact. energy: -2.289 local terms energy: -200.197254 where: bonds (distance) C4'-P energy: -38.365 bonds (distance) P-C4' energy: -41.912 flat angles C4'-P-C4' energy: -48.309 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -45.214 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: 8 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -581.257297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.257297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.257297 (E_RNA) where: Base-Base interactions energy: -378.737 where: short stacking energy: -189.658 Base-Backbone interact. energy: 0.112 local terms energy: -202.632305 where: bonds (distance) C4'-P energy: -42.311 bonds (distance) P-C4' energy: -41.190 flat angles C4'-P-C4' energy: -42.169 flat angles P-C4'-P energy: -33.054 tors. eta vs tors. theta energy: -43.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -572.810080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.810080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.810080 (E_RNA) where: Base-Base interactions energy: -361.374 where: short stacking energy: -190.196 Base-Backbone interact. energy: 0.510 local terms energy: -211.945688 where: bonds (distance) C4'-P energy: -40.696 bonds (distance) P-C4' energy: -44.110 flat angles C4'-P-C4' energy: -45.254 flat angles P-C4'-P energy: -34.482 tors. eta vs tors. theta energy: -47.403 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: 3 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -405.444344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.444344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.444344 (E_RNA) where: Base-Base interactions energy: -236.690 where: short stacking energy: -137.234 Base-Backbone interact. energy: -0.694 local terms energy: -168.060279 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -47.160 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -34.874 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: 6 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -305.131106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.131106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.131106 (E_RNA) where: Base-Base interactions energy: -162.934 where: short stacking energy: -98.115 Base-Backbone interact. energy: 1.138 local terms energy: -143.335679 where: bonds (distance) C4'-P energy: -37.924 bonds (distance) P-C4' energy: -34.644 flat angles C4'-P-C4' energy: -39.200 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -10.828 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: 9 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -252.869502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.869502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.869502 (E_RNA) where: Base-Base interactions energy: -128.401 where: short stacking energy: -90.107 Base-Backbone interact. energy: -1.358 local terms energy: -123.110667 where: bonds (distance) C4'-P energy: -39.331 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -34.736 flat angles P-C4'-P energy: -20.502 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: 10, replica: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -205.004912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.004912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.004912 (E_RNA) where: Base-Base interactions energy: -69.641 where: short stacking energy: -65.242 Base-Backbone interact. energy: 0.091 local terms energy: -135.454553 where: bonds (distance) C4'-P energy: -38.321 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -6.550 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: 2 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -778.515898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.515898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.515898 (E_RNA) where: Base-Base interactions energy: -527.283 where: short stacking energy: -247.169 Base-Backbone interact. energy: -0.644 local terms energy: -250.588703 where: bonds (distance) C4'-P energy: -43.298 bonds (distance) P-C4' energy: -46.651 flat angles C4'-P-C4' energy: -46.709 flat angles P-C4'-P energy: -39.152 tors. eta vs tors. theta energy: -74.779 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: 2, replica: 4 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -726.802501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.802501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.802501 (E_RNA) where: Base-Base interactions energy: -485.976 where: short stacking energy: -222.585 Base-Backbone interact. energy: -0.551 local terms energy: -240.275985 where: bonds (distance) C4'-P energy: -36.428 bonds (distance) P-C4' energy: -43.046 flat angles C4'-P-C4' energy: -55.471 flat angles P-C4'-P energy: -42.711 tors. eta vs tors. theta energy: -62.621 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: 1 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -710.397806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.397806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.397806 (E_RNA) where: Base-Base interactions energy: -465.012 where: short stacking energy: -217.622 Base-Backbone interact. energy: 0.163 local terms energy: -245.549089 where: bonds (distance) C4'-P energy: -46.238 bonds (distance) P-C4' energy: -43.150 flat angles C4'-P-C4' energy: -52.743 flat angles P-C4'-P energy: -37.852 tors. eta vs tors. theta energy: -65.566 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: 4, replica: 7 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -606.683351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.683351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.683351 (E_RNA) where: Base-Base interactions energy: -410.886 where: short stacking energy: -173.841 Base-Backbone interact. energy: 0.374 local terms energy: -196.171087 where: bonds (distance) C4'-P energy: -45.680 bonds (distance) P-C4' energy: -41.663 flat angles C4'-P-C4' energy: -41.584 flat angles P-C4'-P energy: -28.266 tors. eta vs tors. theta energy: -38.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -590.488292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.488292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.488292 (E_RNA) where: Base-Base interactions energy: -387.894 where: short stacking energy: -179.738 Base-Backbone interact. energy: -0.923 local terms energy: -201.670861 where: bonds (distance) C4'-P energy: -42.041 bonds (distance) P-C4' energy: -36.766 flat angles C4'-P-C4' energy: -45.703 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -51.780 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: 8 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -549.638942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.638942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.638942 (E_RNA) where: Base-Base interactions energy: -365.841 where: short stacking energy: -183.186 Base-Backbone interact. energy: -0.256 local terms energy: -183.541646 where: bonds (distance) C4'-P energy: -36.056 bonds (distance) P-C4' energy: -43.662 flat angles C4'-P-C4' energy: -38.048 flat angles P-C4'-P energy: -28.362 tors. eta vs tors. theta energy: -37.413 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: 3 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -403.122064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.122064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.122064 (E_RNA) where: Base-Base interactions energy: -235.664 where: short stacking energy: -135.239 Base-Backbone interact. energy: 1.147 local terms energy: -168.605025 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -44.462 flat angles C4'-P-C4' energy: -39.344 flat angles P-C4'-P energy: -27.908 tors. eta vs tors. theta energy: -26.176 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: 8, replica: 6 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -291.392192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.392192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.392192 (E_RNA) where: Base-Base interactions energy: -148.841 where: short stacking energy: -86.574 Base-Backbone interact. energy: 3.262 local terms energy: -145.813146 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -41.608 flat angles C4'-P-C4' energy: -38.712 flat angles P-C4'-P energy: -28.823 tors. eta vs tors. theta energy: -8.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -254.200347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.200347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.200347 (E_RNA) where: Base-Base interactions energy: -107.218 where: short stacking energy: -78.479 Base-Backbone interact. energy: 2.361 local terms energy: -149.342842 where: bonds (distance) C4'-P energy: -32.226 bonds (distance) P-C4' energy: -43.982 flat angles C4'-P-C4' energy: -36.945 flat angles P-C4'-P energy: -27.799 tors. eta vs tors. theta energy: -8.391 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: 10, replica: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -225.889739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.889739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.889739 (E_RNA) where: Base-Base interactions energy: -81.432 where: short stacking energy: -78.092 Base-Backbone interact. energy: -0.675 local terms energy: -143.782001 where: bonds (distance) C4'-P energy: -40.341 bonds (distance) P-C4' energy: -34.603 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -13.651 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: 1, replica: 2 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -752.619147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.619147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.619147 (E_RNA) where: Base-Base interactions energy: -508.340 where: short stacking energy: -242.534 Base-Backbone interact. energy: -0.618 local terms energy: -243.661497 where: bonds (distance) C4'-P energy: -49.619 bonds (distance) P-C4' energy: -35.986 flat angles C4'-P-C4' energy: -50.081 flat angles P-C4'-P energy: -40.274 tors. eta vs tors. theta energy: -67.702 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: 2, replica: 4 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -734.400598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.400598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.400598 (E_RNA) where: Base-Base interactions energy: -500.982 where: short stacking energy: -221.353 Base-Backbone interact. energy: -0.341 local terms energy: -233.078077 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -47.415 flat angles C4'-P-C4' energy: -46.583 flat angles P-C4'-P energy: -37.000 tors. eta vs tors. theta energy: -63.056 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: 1 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -689.207163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.207163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.207163 (E_RNA) where: Base-Base interactions energy: -453.863 where: short stacking energy: -202.079 Base-Backbone interact. energy: 0.511 local terms energy: -235.855129 where: bonds (distance) C4'-P energy: -45.307 bonds (distance) P-C4' energy: -50.370 flat angles C4'-P-C4' energy: -46.164 flat angles P-C4'-P energy: -38.581 tors. eta vs tors. theta energy: -55.432 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: 7 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -602.648319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.648319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.648319 (E_RNA) where: Base-Base interactions energy: -403.060 where: short stacking energy: -189.298 Base-Backbone interact. energy: -0.432 local terms energy: -199.156676 where: bonds (distance) C4'-P energy: -41.606 bonds (distance) P-C4' energy: -39.834 flat angles C4'-P-C4' energy: -44.007 flat angles P-C4'-P energy: -30.018 tors. eta vs tors. theta energy: -43.691 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: 5 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -615.262905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.262905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.262905 (E_RNA) where: Base-Base interactions energy: -398.783 where: short stacking energy: -180.673 Base-Backbone interact. energy: -0.685 local terms energy: -215.794950 where: bonds (distance) C4'-P energy: -46.534 bonds (distance) P-C4' energy: -38.899 flat angles C4'-P-C4' energy: -48.584 flat angles P-C4'-P energy: -30.439 tors. eta vs tors. theta energy: -51.338 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: 8 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -561.040968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.040968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.040968 (E_RNA) where: Base-Base interactions energy: -377.363 where: short stacking energy: -157.587 Base-Backbone interact. energy: -1.883 local terms energy: -181.795558 where: bonds (distance) C4'-P energy: -40.783 bonds (distance) P-C4' energy: -45.284 flat angles C4'-P-C4' energy: -39.313 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -34.561 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: 7, replica: 3 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -407.685123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.685123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.685123 (E_RNA) where: Base-Base interactions energy: -248.888 where: short stacking energy: -125.724 Base-Backbone interact. energy: -2.147 local terms energy: -156.649943 where: bonds (distance) C4'-P energy: -36.910 bonds (distance) P-C4' energy: -49.571 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -15.436 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: 8, replica: 9 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -318.928659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.928659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.928659 (E_RNA) where: Base-Base interactions energy: -172.998 where: short stacking energy: -100.651 Base-Backbone interact. energy: -1.072 local terms energy: -144.858669 where: bonds (distance) C4'-P energy: -39.759 bonds (distance) P-C4' energy: -39.803 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -13.558 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: 9, replica: 6 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -277.505898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.505898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.505898 (E_RNA) where: Base-Base interactions energy: -136.693 where: short stacking energy: -78.617 Base-Backbone interact. energy: -1.399 local terms energy: -139.413513 where: bonds (distance) C4'-P energy: -34.263 bonds (distance) P-C4' energy: -41.264 flat angles C4'-P-C4' energy: -35.805 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -6.366 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: 10, replica: 10 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -215.080797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.080797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.080797 (E_RNA) where: Base-Base interactions energy: -95.923 where: short stacking energy: -85.662 Base-Backbone interact. energy: 2.329 local terms energy: -121.486864 where: bonds (distance) C4'-P energy: -41.896 bonds (distance) P-C4' energy: -35.378 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: 1.757 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: 2 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -754.514100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.514100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.514100 (E_RNA) where: Base-Base interactions energy: -513.192 where: short stacking energy: -240.307 Base-Backbone interact. energy: -1.541 local terms energy: -239.781432 where: bonds (distance) C4'-P energy: -43.187 bonds (distance) P-C4' energy: -46.647 flat angles C4'-P-C4' energy: -46.816 flat angles P-C4'-P energy: -32.574 tors. eta vs tors. theta energy: -70.557 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: 2, replica: 4 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -755.533549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.533549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.533549 (E_RNA) where: Base-Base interactions energy: -512.116 where: short stacking energy: -226.570 Base-Backbone interact. energy: -0.137 local terms energy: -243.280467 where: bonds (distance) C4'-P energy: -46.944 bonds (distance) P-C4' energy: -51.469 flat angles C4'-P-C4' energy: -51.828 flat angles P-C4'-P energy: -37.041 tors. eta vs tors. theta energy: -55.997 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: 188 Temperature: 1.000000 Total energy: -696.194052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.194052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.194052 (E_RNA) where: Base-Base interactions energy: -471.089 where: short stacking energy: -204.959 Base-Backbone interact. energy: 1.977 local terms energy: -227.082668 where: bonds (distance) C4'-P energy: -48.467 bonds (distance) P-C4' energy: -43.283 flat angles C4'-P-C4' energy: -51.162 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -56.900 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: 7 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -600.326105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.326105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.326105 (E_RNA) where: Base-Base interactions energy: -403.164 where: short stacking energy: -165.150 Base-Backbone interact. energy: -1.718 local terms energy: -195.444159 where: bonds (distance) C4'-P energy: -36.522 bonds (distance) P-C4' energy: -43.844 flat angles C4'-P-C4' energy: -47.152 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -42.504 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: 5 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -610.135036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.135036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.135036 (E_RNA) where: Base-Base interactions energy: -407.862 where: short stacking energy: -177.045 Base-Backbone interact. energy: -0.337 local terms energy: -201.936037 where: bonds (distance) C4'-P energy: -32.995 bonds (distance) P-C4' energy: -43.789 flat angles C4'-P-C4' energy: -42.172 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -55.484 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: 6, replica: 8 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -557.580267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.580267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.580267 (E_RNA) where: Base-Base interactions energy: -358.051 where: short stacking energy: -176.962 Base-Backbone interact. energy: -1.804 local terms energy: -197.725050 where: bonds (distance) C4'-P energy: -50.833 bonds (distance) P-C4' energy: -34.389 flat angles C4'-P-C4' energy: -44.352 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -43.985 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: 7, replica: 3 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -401.369100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.369100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.369100 (E_RNA) where: Base-Base interactions energy: -229.071 where: short stacking energy: -117.660 Base-Backbone interact. energy: -0.289 local terms energy: -172.008656 where: bonds (distance) C4'-P energy: -36.824 bonds (distance) P-C4' energy: -47.330 flat angles C4'-P-C4' energy: -43.817 flat angles P-C4'-P energy: -28.585 tors. eta vs tors. theta energy: -15.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -296.916545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.916545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.916545 (E_RNA) where: Base-Base interactions energy: -148.727 where: short stacking energy: -113.186 Base-Backbone interact. energy: -1.066 local terms energy: -147.123169 where: bonds (distance) C4'-P energy: -45.704 bonds (distance) P-C4' energy: -35.728 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -26.122 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: 6 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -232.243163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.243163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.243163 (E_RNA) where: Base-Base interactions energy: -100.297 where: short stacking energy: -51.720 Base-Backbone interact. energy: -0.844 local terms energy: -131.102288 where: bonds (distance) C4'-P energy: -33.059 bonds (distance) P-C4' energy: -42.647 flat angles C4'-P-C4' energy: -40.439 flat angles P-C4'-P energy: -28.369 tors. eta vs tors. theta energy: 13.411 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: 10 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -206.287277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.287277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.287277 (E_RNA) where: Base-Base interactions energy: -83.082 where: short stacking energy: -74.922 Base-Backbone interact. energy: 0.968 local terms energy: -124.173458 where: bonds (distance) C4'-P energy: -31.526 bonds (distance) P-C4' energy: -42.991 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -1.920 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: 1, replica: 2 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -762.420735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.420735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.420735 (E_RNA) where: Base-Base interactions energy: -519.397 where: short stacking energy: -233.982 Base-Backbone interact. energy: -1.298 local terms energy: -241.726427 where: bonds (distance) C4'-P energy: -40.149 bonds (distance) P-C4' energy: -48.645 flat angles C4'-P-C4' energy: -54.238 flat angles P-C4'-P energy: -36.757 tors. eta vs tors. theta energy: -61.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -756.370589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.370589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.370589 (E_RNA) where: Base-Base interactions energy: -500.192 where: short stacking energy: -238.188 Base-Backbone interact. energy: -0.510 local terms energy: -255.668716 where: bonds (distance) C4'-P energy: -47.653 bonds (distance) P-C4' energy: -45.102 flat angles C4'-P-C4' energy: -51.472 flat angles P-C4'-P energy: -35.254 tors. eta vs tors. theta energy: -76.188 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: 3, replica: 1 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -703.773314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.773314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.773314 (E_RNA) where: Base-Base interactions energy: -470.178 where: short stacking energy: -219.499 Base-Backbone interact. energy: 0.847 local terms energy: -234.441396 where: bonds (distance) C4'-P energy: -42.333 bonds (distance) P-C4' energy: -49.372 flat angles C4'-P-C4' energy: -48.817 flat angles P-C4'-P energy: -35.952 tors. eta vs tors. theta energy: -57.968 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: 5 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -650.096271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.096271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.096271 (E_RNA) where: Base-Base interactions energy: -432.624 where: short stacking energy: -206.990 Base-Backbone interact. energy: -0.287 local terms energy: -217.185624 where: bonds (distance) C4'-P energy: -41.970 bonds (distance) P-C4' energy: -42.367 flat angles C4'-P-C4' energy: -46.747 flat angles P-C4'-P energy: -29.937 tors. eta vs tors. theta energy: -56.165 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: 7 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -589.320063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.320063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.320063 (E_RNA) where: Base-Base interactions energy: -413.098 where: short stacking energy: -176.537 Base-Backbone interact. energy: -0.779 local terms energy: -175.442713 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -40.311 flat angles C4'-P-C4' energy: -40.811 flat angles P-C4'-P energy: -28.633 tors. eta vs tors. theta energy: -35.730 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: 6, replica: 8 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -539.131879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.131879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.131879 (E_RNA) where: Base-Base interactions energy: -347.797 where: short stacking energy: -167.743 Base-Backbone interact. energy: 0.280 local terms energy: -191.614973 where: bonds (distance) C4'-P energy: -37.643 bonds (distance) P-C4' energy: -41.342 flat angles C4'-P-C4' energy: -43.351 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -43.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -401.007546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.007546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.007546 (E_RNA) where: Base-Base interactions energy: -248.628 where: short stacking energy: -127.305 Base-Backbone interact. energy: -1.654 local terms energy: -150.725690 where: bonds (distance) C4'-P energy: -41.632 bonds (distance) P-C4' energy: -39.559 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -20.160 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: 8, replica: 9 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -303.637931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.637931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.637931 (E_RNA) where: Base-Base interactions energy: -148.095 where: short stacking energy: -100.031 Base-Backbone interact. energy: -1.360 local terms energy: -154.183027 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -37.642 flat angles C4'-P-C4' energy: -50.927 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -10.113 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: 9, replica: 6 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -217.992056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.992056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.992056 (E_RNA) where: Base-Base interactions energy: -88.991 where: short stacking energy: -71.565 Base-Backbone interact. energy: 0.046 local terms energy: -129.047119 where: bonds (distance) C4'-P energy: -37.251 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -41.814 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -3.285 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: 10 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -216.531816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.531816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.531816 (E_RNA) where: Base-Base interactions energy: -73.327 where: short stacking energy: -70.932 Base-Backbone interact. energy: 0.198 local terms energy: -143.402833 where: bonds (distance) C4'-P energy: -44.157 bonds (distance) P-C4' energy: -38.001 flat angles C4'-P-C4' energy: -36.196 flat angles P-C4'-P energy: -29.014 tors. eta vs tors. theta energy: 3.965 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: 4 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -744.524704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.524704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.524704 (E_RNA) where: Base-Base interactions energy: -486.037 where: short stacking energy: -240.154 Base-Backbone interact. energy: -0.633 local terms energy: -257.855220 where: bonds (distance) C4'-P energy: -42.630 bonds (distance) P-C4' energy: -52.114 flat angles C4'-P-C4' energy: -54.157 flat angles P-C4'-P energy: -36.139 tors. eta vs tors. theta energy: -72.814 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: 2, replica: 2 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -743.834376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.834376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.834376 (E_RNA) where: Base-Base interactions energy: -508.888 where: short stacking energy: -234.097 Base-Backbone interact. energy: -0.764 local terms energy: -234.181728 where: bonds (distance) C4'-P energy: -48.947 bonds (distance) P-C4' energy: -38.218 flat angles C4'-P-C4' energy: -48.483 flat angles P-C4'-P energy: -38.145 tors. eta vs tors. theta energy: -60.389 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: 3, replica: 1 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -693.527847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.527847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.527847 (E_RNA) where: Base-Base interactions energy: -461.655 where: short stacking energy: -222.051 Base-Backbone interact. energy: -2.072 local terms energy: -229.801479 where: bonds (distance) C4'-P energy: -35.923 bonds (distance) P-C4' energy: -41.939 flat angles C4'-P-C4' energy: -48.461 flat angles P-C4'-P energy: -38.716 tors. eta vs tors. theta energy: -64.763 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: 4, replica: 5 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -637.364121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.364121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.364121 (E_RNA) where: Base-Base interactions energy: -428.923 where: short stacking energy: -202.583 Base-Backbone interact. energy: -0.791 local terms energy: -207.649725 where: bonds (distance) C4'-P energy: -36.351 bonds (distance) P-C4' energy: -35.606 flat angles C4'-P-C4' energy: -47.800 flat angles P-C4'-P energy: -31.350 tors. eta vs tors. theta energy: -56.543 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: 7 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -557.045361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.045361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.045361 (E_RNA) where: Base-Base interactions energy: -354.207 where: short stacking energy: -156.734 Base-Backbone interact. energy: -0.706 local terms energy: -202.132566 where: bonds (distance) C4'-P energy: -37.291 bonds (distance) P-C4' energy: -49.962 flat angles C4'-P-C4' energy: -48.285 flat angles P-C4'-P energy: -31.125 tors. eta vs tors. theta energy: -35.468 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: 6, replica: 8 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -560.521632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.521632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.521632 (E_RNA) where: Base-Base interactions energy: -364.450 where: short stacking energy: -173.849 Base-Backbone interact. energy: 2.037 local terms energy: -198.108224 where: bonds (distance) C4'-P energy: -33.890 bonds (distance) P-C4' energy: -42.142 flat angles C4'-P-C4' energy: -42.753 flat angles P-C4'-P energy: -31.878 tors. eta vs tors. theta energy: -47.445 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: 7, replica: 3 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -395.364466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.364466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.364466 (E_RNA) where: Base-Base interactions energy: -230.413 where: short stacking energy: -124.175 Base-Backbone interact. energy: -1.050 local terms energy: -163.901036 where: bonds (distance) C4'-P energy: -32.628 bonds (distance) P-C4' energy: -36.540 flat angles C4'-P-C4' energy: -37.534 flat angles P-C4'-P energy: -32.882 tors. eta vs tors. theta energy: -24.318 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: 9 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -269.859637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.859637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.859637 (E_RNA) where: Base-Base interactions energy: -126.822 where: short stacking energy: -84.602 Base-Backbone interact. energy: -0.232 local terms energy: -142.805051 where: bonds (distance) C4'-P energy: -33.396 bonds (distance) P-C4' energy: -43.998 flat angles C4'-P-C4' energy: -44.269 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -2.736 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: 10 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -216.086571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.086571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.086571 (E_RNA) where: Base-Base interactions energy: -92.749 where: short stacking energy: -83.892 Base-Backbone interact. energy: -0.569 local terms energy: -122.768841 where: bonds (distance) C4'-P energy: -37.407 bonds (distance) P-C4' energy: -41.549 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -8.431 tors. eta vs tors. theta energy: -3.978 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: 6 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -207.542035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.542035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.542035 (E_RNA) where: Base-Base interactions energy: -100.197 where: short stacking energy: -69.016 Base-Backbone interact. energy: -0.084 local terms energy: -107.261325 where: bonds (distance) C4'-P energy: -29.776 bonds (distance) P-C4' energy: -44.990 flat angles C4'-P-C4' energy: -35.332 flat angles P-C4'-P energy: -5.362 tors. eta vs tors. theta energy: 8.199 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: 1, replica: 4 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -752.153924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.153924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.153924 (E_RNA) where: Base-Base interactions energy: -492.748 where: short stacking energy: -242.344 Base-Backbone interact. energy: -0.979 local terms energy: -258.426633 where: bonds (distance) C4'-P energy: -44.613 bonds (distance) P-C4' energy: -47.127 flat angles C4'-P-C4' energy: -50.510 flat angles P-C4'-P energy: -37.988 tors. eta vs tors. theta energy: -78.188 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: 2 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -751.964595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.964595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.964595 (E_RNA) where: Base-Base interactions energy: -519.116 where: short stacking energy: -238.645 Base-Backbone interact. energy: -0.815 local terms energy: -232.034131 where: bonds (distance) C4'-P energy: -43.102 bonds (distance) P-C4' energy: -36.136 flat angles C4'-P-C4' energy: -51.335 flat angles P-C4'-P energy: -35.424 tors. eta vs tors. theta energy: -66.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -721.079609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.079609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.079609 (E_RNA) where: Base-Base interactions energy: -488.169 where: short stacking energy: -213.845 Base-Backbone interact. energy: 3.167 local terms energy: -236.076843 where: bonds (distance) C4'-P energy: -42.051 bonds (distance) P-C4' energy: -51.416 flat angles C4'-P-C4' energy: -52.574 flat angles P-C4'-P energy: -27.967 tors. eta vs tors. theta energy: -62.068 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: 5 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -669.048599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.048599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.048599 (E_RNA) where: Base-Base interactions energy: -445.395 where: short stacking energy: -204.034 Base-Backbone interact. energy: 0.074 local terms energy: -223.727735 where: bonds (distance) C4'-P energy: -39.809 bonds (distance) P-C4' energy: -46.812 flat angles C4'-P-C4' energy: -51.086 flat angles P-C4'-P energy: -30.554 tors. eta vs tors. theta energy: -55.467 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: 5, replica: 7 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -583.163493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.163493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.163493 (E_RNA) where: Base-Base interactions energy: -383.532 where: short stacking energy: -165.383 Base-Backbone interact. energy: -0.260 local terms energy: -199.371580 where: bonds (distance) C4'-P energy: -41.972 bonds (distance) P-C4' energy: -47.735 flat angles C4'-P-C4' energy: -41.814 flat angles P-C4'-P energy: -28.263 tors. eta vs tors. theta energy: -39.588 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: 8 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -570.881083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.881083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.881083 (E_RNA) where: Base-Base interactions energy: -368.946 where: short stacking energy: -180.024 Base-Backbone interact. energy: -0.610 local terms energy: -201.324278 where: bonds (distance) C4'-P energy: -38.569 bonds (distance) P-C4' energy: -36.830 flat angles C4'-P-C4' energy: -47.083 flat angles P-C4'-P energy: -32.555 tors. eta vs tors. theta energy: -46.287 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: 191 Temperature: 1.200000 Total energy: -392.157123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.157123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.157123 (E_RNA) where: Base-Base interactions energy: -223.400 where: short stacking energy: -110.046 Base-Backbone interact. energy: -1.038 local terms energy: -167.718922 where: bonds (distance) C4'-P energy: -46.570 bonds (distance) P-C4' energy: -39.043 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -28.124 tors. eta vs tors. theta energy: -26.720 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: 10 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -245.191742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.191742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.191742 (E_RNA) where: Base-Base interactions energy: -110.521 where: short stacking energy: -106.115 Base-Backbone interact. energy: -0.637 local terms energy: -134.033294 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -43.168 flat angles C4'-P-C4' energy: -21.315 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -16.171 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: 9, replica: 9 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -264.301391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.301391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.301391 (E_RNA) where: Base-Base interactions energy: -133.167 where: short stacking energy: -81.316 Base-Backbone interact. energy: -0.426 local terms energy: -130.708594 where: bonds (distance) C4'-P energy: -31.919 bonds (distance) P-C4' energy: -36.215 flat angles C4'-P-C4' energy: -35.265 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -4.579 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: 10, replica: 6 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -221.849322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.849322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.849322 (E_RNA) where: Base-Base interactions energy: -91.899 where: short stacking energy: -69.527 Base-Backbone interact. energy: -1.760 local terms energy: -128.189721 where: bonds (distance) C4'-P energy: -30.138 bonds (distance) P-C4' energy: -36.978 flat angles C4'-P-C4' energy: -38.691 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: 4.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -771.638663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.638663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.638663 (E_RNA) where: Base-Base interactions energy: -533.059 where: short stacking energy: -239.233 Base-Backbone interact. energy: -0.555 local terms energy: -238.024640 where: bonds (distance) C4'-P energy: -41.601 bonds (distance) P-C4' energy: -46.402 flat angles C4'-P-C4' energy: -50.919 flat angles P-C4'-P energy: -37.411 tors. eta vs tors. theta energy: -61.692 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: 4 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -735.170678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.170678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.170678 (E_RNA) where: Base-Base interactions energy: -488.252 where: short stacking energy: -236.992 Base-Backbone interact. energy: -0.156 local terms energy: -246.762924 where: bonds (distance) C4'-P energy: -41.368 bonds (distance) P-C4' energy: -44.391 flat angles C4'-P-C4' energy: -53.773 flat angles P-C4'-P energy: -33.367 tors. eta vs tors. theta energy: -73.863 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: 1 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -728.021164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.021164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.021164 (E_RNA) where: Base-Base interactions energy: -503.970 where: short stacking energy: -215.604 Base-Backbone interact. energy: -0.018 local terms energy: -224.033469 where: bonds (distance) C4'-P energy: -42.456 bonds (distance) P-C4' energy: -36.449 flat angles C4'-P-C4' energy: -46.657 flat angles P-C4'-P energy: -34.813 tors. eta vs tors. theta energy: -63.659 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: 4, replica: 5 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -656.390408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.390408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.390408 (E_RNA) where: Base-Base interactions energy: -435.875 where: short stacking energy: -181.577 Base-Backbone interact. energy: -1.054 local terms energy: -219.461829 where: bonds (distance) C4'-P energy: -45.885 bonds (distance) P-C4' energy: -45.020 flat angles C4'-P-C4' energy: -47.943 flat angles P-C4'-P energy: -33.742 tors. eta vs tors. theta energy: -46.872 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: 5, replica: 8 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -586.255892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.255892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.255892 (E_RNA) where: Base-Base interactions energy: -376.327 where: short stacking energy: -174.985 Base-Backbone interact. energy: -0.104 local terms energy: -209.824699 where: bonds (distance) C4'-P energy: -44.671 bonds (distance) P-C4' energy: -46.757 flat angles C4'-P-C4' energy: -45.930 flat angles P-C4'-P energy: -31.729 tors. eta vs tors. theta energy: -40.738 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: 6, replica: 7 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -587.543094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.543094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.543094 (E_RNA) where: Base-Base interactions energy: -395.145 where: short stacking energy: -180.088 Base-Backbone interact. energy: -0.526 local terms energy: -191.871986 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -37.529 flat angles C4'-P-C4' energy: -44.505 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -44.868 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: 7, replica: 3 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -399.363749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.363749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.363749 (E_RNA) where: Base-Base interactions energy: -232.446 where: short stacking energy: -126.733 Base-Backbone interact. energy: -1.217 local terms energy: -165.699958 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -40.027 flat angles C4'-P-C4' energy: -48.319 flat angles P-C4'-P energy: -34.325 tors. eta vs tors. theta energy: -21.015 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: 8, replica: 10 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -259.126409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.126409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.126409 (E_RNA) where: Base-Base interactions energy: -101.192 where: short stacking energy: -89.174 Base-Backbone interact. energy: -0.157 local terms energy: -157.777324 where: bonds (distance) C4'-P energy: -41.663 bonds (distance) P-C4' energy: -36.432 flat angles C4'-P-C4' energy: -42.076 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -14.898 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: 6 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -211.082574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.082574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.082574 (E_RNA) where: Base-Base interactions energy: -80.147 where: short stacking energy: -66.013 Base-Backbone interact. energy: 1.757 local terms energy: -132.692200 where: bonds (distance) C4'-P energy: -29.553 bonds (distance) P-C4' energy: -38.005 flat angles C4'-P-C4' energy: -39.075 flat angles P-C4'-P energy: -29.995 tors. eta vs tors. theta energy: 3.936 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: 10, replica: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -244.653227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.653227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.653227 (E_RNA) where: Base-Base interactions energy: -112.047 where: short stacking energy: -68.874 Base-Backbone interact. energy: -1.064 local terms energy: -131.543018 where: bonds (distance) C4'-P energy: -39.781 bonds (distance) P-C4' energy: -40.857 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: 5.312 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: 2 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -786.448208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.448208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.448208 (E_RNA) where: Base-Base interactions energy: -536.333 where: short stacking energy: -238.427 Base-Backbone interact. energy: -1.697 local terms energy: -248.418191 where: bonds (distance) C4'-P energy: -46.190 bonds (distance) P-C4' energy: -40.330 flat angles C4'-P-C4' energy: -52.031 flat angles P-C4'-P energy: -38.498 tors. eta vs tors. theta energy: -71.369 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: 2, replica: 1 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -763.241876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.241876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.241876 (E_RNA) where: Base-Base interactions energy: -519.039 where: short stacking energy: -213.625 Base-Backbone interact. energy: -1.506 local terms energy: -242.696787 where: bonds (distance) C4'-P energy: -52.279 bonds (distance) P-C4' energy: -48.818 flat angles C4'-P-C4' energy: -45.792 flat angles P-C4'-P energy: -35.842 tors. eta vs tors. theta energy: -59.967 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: 4 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -712.658904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.658904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.658904 (E_RNA) where: Base-Base interactions energy: -475.819 where: short stacking energy: -236.647 Base-Backbone interact. energy: -0.796 local terms energy: -236.044063 where: bonds (distance) C4'-P energy: -39.304 bonds (distance) P-C4' energy: -42.953 flat angles C4'-P-C4' energy: -50.314 flat angles P-C4'-P energy: -31.087 tors. eta vs tors. theta energy: -72.387 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: 4, replica: 5 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -650.615909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.615909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.615909 (E_RNA) where: Base-Base interactions energy: -428.480 where: short stacking energy: -194.245 Base-Backbone interact. energy: -0.167 local terms energy: -221.968805 where: bonds (distance) C4'-P energy: -42.611 bonds (distance) P-C4' energy: -47.195 flat angles C4'-P-C4' energy: -47.931 flat angles P-C4'-P energy: -32.081 tors. eta vs tors. theta energy: -52.151 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: 5, replica: 8 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -602.464563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.464563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.464563 (E_RNA) where: Base-Base interactions energy: -388.112 where: short stacking energy: -187.519 Base-Backbone interact. energy: 0.377 local terms energy: -214.730020 where: bonds (distance) C4'-P energy: -37.075 bonds (distance) P-C4' energy: -42.918 flat angles C4'-P-C4' energy: -39.878 flat angles P-C4'-P energy: -37.462 tors. eta vs tors. theta energy: -57.397 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: 7 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -584.800839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.800839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.800839 (E_RNA) where: Base-Base interactions energy: -390.872 where: short stacking energy: -186.465 Base-Backbone interact. energy: 3.273 local terms energy: -197.201856 where: bonds (distance) C4'-P energy: -41.975 bonds (distance) P-C4' energy: -39.313 flat angles C4'-P-C4' energy: -47.026 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -44.253 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: 7, replica: 3 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -418.301944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.301944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.301944 (E_RNA) where: Base-Base interactions energy: -248.268 where: short stacking energy: -139.665 Base-Backbone interact. energy: -0.785 local terms energy: -169.249225 where: bonds (distance) C4'-P energy: -44.683 bonds (distance) P-C4' energy: -36.363 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -28.070 tors. eta vs tors. theta energy: -28.241 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: 8, replica: 10 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -273.628766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.628766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.628766 (E_RNA) where: Base-Base interactions energy: -125.967 where: short stacking energy: -80.481 Base-Backbone interact. energy: 2.052 local terms energy: -149.714252 where: bonds (distance) C4'-P energy: -39.602 bonds (distance) P-C4' energy: -45.816 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -29.656 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: 9, replica: 6 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -247.196946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.196946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.196946 (E_RNA) where: Base-Base interactions energy: -113.023 where: short stacking energy: -69.095 Base-Backbone interact. energy: 1.390 local terms energy: -135.563833 where: bonds (distance) C4'-P energy: -41.241 bonds (distance) P-C4' energy: -36.877 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -26.181 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: 10, replica: 9 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -218.994940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.994940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.994940 (E_RNA) where: Base-Base interactions energy: -78.511 where: short stacking energy: -70.915 Base-Backbone interact. energy: 1.164 local terms energy: -141.647644 where: bonds (distance) C4'-P energy: -43.361 bonds (distance) P-C4' energy: -44.964 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -2.641 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: 1, replica: 1 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -760.444512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.444512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.444512 (E_RNA) where: Base-Base interactions energy: -528.879 where: short stacking energy: -217.246 Base-Backbone interact. energy: -1.838 local terms energy: -229.727962 where: bonds (distance) C4'-P energy: -39.869 bonds (distance) P-C4' energy: -48.315 flat angles C4'-P-C4' energy: -47.584 flat angles P-C4'-P energy: -32.453 tors. eta vs tors. theta energy: -61.506 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: 2, replica: 2 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -754.561075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.561075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.561075 (E_RNA) where: Base-Base interactions energy: -514.607 where: short stacking energy: -235.037 Base-Backbone interact. energy: -0.011 local terms energy: -239.942590 where: bonds (distance) C4'-P energy: -47.609 bonds (distance) P-C4' energy: -46.978 flat angles C4'-P-C4' energy: -51.907 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -66.796 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: 3, replica: 5 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -654.679292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.679292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.679292 (E_RNA) where: Base-Base interactions energy: -415.767 where: short stacking energy: -188.854 Base-Backbone interact. energy: -1.437 local terms energy: -237.475045 where: bonds (distance) C4'-P energy: -47.329 bonds (distance) P-C4' energy: -42.332 flat angles C4'-P-C4' energy: -48.876 flat angles P-C4'-P energy: -37.474 tors. eta vs tors. theta energy: -61.464 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: 4 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -685.544023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.544023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.544023 (E_RNA) where: Base-Base interactions energy: -468.635 where: short stacking energy: -222.928 Base-Backbone interact. energy: -1.482 local terms energy: -215.426572 where: bonds (distance) C4'-P energy: -44.735 bonds (distance) P-C4' energy: -36.978 flat angles C4'-P-C4' energy: -46.779 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -63.039 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: 8 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -604.831795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.831795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.831795 (E_RNA) where: Base-Base interactions energy: -402.540 where: short stacking energy: -188.831 Base-Backbone interact. energy: -0.325 local terms energy: -201.966765 where: bonds (distance) C4'-P energy: -33.995 bonds (distance) P-C4' energy: -41.027 flat angles C4'-P-C4' energy: -44.675 flat angles P-C4'-P energy: -31.224 tors. eta vs tors. theta energy: -51.046 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: 6, replica: 7 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -525.751354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.751354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.751354 (E_RNA) where: Base-Base interactions energy: -334.993 where: short stacking energy: -173.305 Base-Backbone interact. energy: 2.248 local terms energy: -193.006495 where: bonds (distance) C4'-P energy: -36.149 bonds (distance) P-C4' energy: -51.305 flat angles C4'-P-C4' energy: -47.104 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -35.436 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: 3 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -394.333120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.333120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.333120 (E_RNA) where: Base-Base interactions energy: -229.903 where: short stacking energy: -125.712 Base-Backbone interact. energy: -0.718 local terms energy: -163.712516 where: bonds (distance) C4'-P energy: -36.309 bonds (distance) P-C4' energy: -39.928 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -30.182 tors. eta vs tors. theta energy: -23.196 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: 8, replica: 10 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -329.658723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.658723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.658723 (E_RNA) where: Base-Base interactions energy: -174.289 where: short stacking energy: -103.589 Base-Backbone interact. energy: 1.560 local terms energy: -156.929735 where: bonds (distance) C4'-P energy: -47.664 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -41.009 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -14.332 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: 9, replica: 6 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -304.592728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.592728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.592728 (E_RNA) where: Base-Base interactions energy: -183.394 where: short stacking energy: -105.927 Base-Backbone interact. energy: -1.123 local terms energy: -120.075760 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -37.938 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -10.952 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: 10, replica: 9 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -205.720311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.720311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.720311 (E_RNA) where: Base-Base interactions energy: -75.270 where: short stacking energy: -64.319 Base-Backbone interact. energy: 0.950 local terms energy: -131.400517 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -37.934 flat angles C4'-P-C4' energy: -46.687 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: 1.041 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: 1, replica: 1 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -766.285504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.285504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.285504 (E_RNA) where: Base-Base interactions energy: -519.434 where: short stacking energy: -222.789 Base-Backbone interact. energy: -1.887 local terms energy: -244.964944 where: bonds (distance) C4'-P energy: -47.466 bonds (distance) P-C4' energy: -52.223 flat angles C4'-P-C4' energy: -48.825 flat angles P-C4'-P energy: -30.714 tors. eta vs tors. theta energy: -65.737 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: 2 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -750.572821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.572821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.572821 (E_RNA) where: Base-Base interactions energy: -514.644 where: short stacking energy: -235.339 Base-Backbone interact. energy: -0.475 local terms energy: -235.453366 where: bonds (distance) C4'-P energy: -45.305 bonds (distance) P-C4' energy: -42.041 flat angles C4'-P-C4' energy: -50.857 flat angles P-C4'-P energy: -29.622 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: 3, replica: 5 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -654.888760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.888760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.888760 (E_RNA) where: Base-Base interactions energy: -445.380 where: short stacking energy: -209.289 Base-Backbone interact. energy: -1.818 local terms energy: -207.690363 where: bonds (distance) C4'-P energy: -45.718 bonds (distance) P-C4' energy: -39.563 flat angles C4'-P-C4' energy: -37.758 flat angles P-C4'-P energy: -29.871 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: 4, replica: 4 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -679.192457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.192457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.192457 (E_RNA) where: Base-Base interactions energy: -454.072 where: short stacking energy: -220.846 Base-Backbone interact. energy: -0.078 local terms energy: -225.042867 where: bonds (distance) C4'-P energy: -39.319 bonds (distance) P-C4' energy: -38.993 flat angles C4'-P-C4' energy: -47.180 flat angles P-C4'-P energy: -35.053 tors. eta vs tors. theta energy: -64.498 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: 5, replica: 8 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -593.009329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.009329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.009329 (E_RNA) where: Base-Base interactions energy: -384.079 where: short stacking energy: -182.261 Base-Backbone interact. energy: -2.542 local terms energy: -206.388670 where: bonds (distance) C4'-P energy: -40.914 bonds (distance) P-C4' energy: -38.893 flat angles C4'-P-C4' energy: -45.895 flat angles P-C4'-P energy: -30.410 tors. eta vs tors. theta energy: -50.277 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: 7 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -516.900964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.900964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.900964 (E_RNA) where: Base-Base interactions energy: -315.203 where: short stacking energy: -145.671 Base-Backbone interact. energy: -0.361 local terms energy: -201.336297 where: bonds (distance) C4'-P energy: -42.493 bonds (distance) P-C4' energy: -44.140 flat angles C4'-P-C4' energy: -46.084 flat angles P-C4'-P energy: -28.400 tors. eta vs tors. theta energy: -40.220 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: 3 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -384.645718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.645718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.645718 (E_RNA) where: Base-Base interactions energy: -218.121 where: short stacking energy: -120.325 Base-Backbone interact. energy: -0.585 local terms energy: -165.939633 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -43.126 flat angles C4'-P-C4' energy: -43.169 flat angles P-C4'-P energy: -29.089 tors. eta vs tors. theta energy: -22.749 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: 8, replica: 6 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -288.196646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.196646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.196646 (E_RNA) where: Base-Base interactions energy: -143.796 where: short stacking energy: -96.920 Base-Backbone interact. energy: 0.502 local terms energy: -144.902587 where: bonds (distance) C4'-P energy: -34.583 bonds (distance) P-C4' energy: -33.061 flat angles C4'-P-C4' energy: -44.152 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -6.229 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: 10 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -303.472034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.472034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.472034 (E_RNA) where: Base-Base interactions energy: -164.471 where: short stacking energy: -83.095 Base-Backbone interact. energy: 0.666 local terms energy: -139.666348 where: bonds (distance) C4'-P energy: -35.374 bonds (distance) P-C4' energy: -43.612 flat angles C4'-P-C4' energy: -36.738 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -0.745 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: 10, replica: 9 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -213.258920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.258920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.258920 (E_RNA) where: Base-Base interactions energy: -75.786 where: short stacking energy: -70.811 Base-Backbone interact. energy: 1.765 local terms energy: -139.238521 where: bonds (distance) C4'-P energy: -40.912 bonds (distance) P-C4' energy: -35.305 flat angles C4'-P-C4' energy: -37.072 flat angles P-C4'-P energy: -25.727 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: 196 Temperature: 0.900000 Total energy: -753.977381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.977381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.977381 (E_RNA) where: Base-Base interactions energy: -514.910 where: short stacking energy: -236.383 Base-Backbone interact. energy: -1.720 local terms energy: -237.347329 where: bonds (distance) C4'-P energy: -44.249 bonds (distance) P-C4' energy: -53.744 flat angles C4'-P-C4' energy: -45.915 flat angles P-C4'-P energy: -28.069 tors. eta vs tors. theta energy: -65.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -758.647391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.647391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.647391 (E_RNA) where: Base-Base interactions energy: -522.217 where: short stacking energy: -232.307 Base-Backbone interact. energy: -0.147 local terms energy: -236.283176 where: bonds (distance) C4'-P energy: -48.099 bonds (distance) P-C4' energy: -39.130 flat angles C4'-P-C4' energy: -44.442 flat angles P-C4'-P energy: -36.352 tors. eta vs tors. theta energy: -68.260 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: 3, replica: 4 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -697.006123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.006123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.006123 (E_RNA) where: Base-Base interactions energy: -440.329 where: short stacking energy: -217.567 Base-Backbone interact. energy: -0.802 local terms energy: -255.875262 where: bonds (distance) C4'-P energy: -43.348 bonds (distance) P-C4' energy: -52.193 flat angles C4'-P-C4' energy: -55.805 flat angles P-C4'-P energy: -37.054 tors. eta vs tors. theta energy: -67.475 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: 4, replica: 5 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -650.554531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.554531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.554531 (E_RNA) where: Base-Base interactions energy: -435.192 where: short stacking energy: -204.382 Base-Backbone interact. energy: -4.139 local terms energy: -211.222938 where: bonds (distance) C4'-P energy: -35.929 bonds (distance) P-C4' energy: -46.265 flat angles C4'-P-C4' energy: -45.251 flat angles P-C4'-P energy: -33.838 tors. eta vs tors. theta energy: -49.940 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: 8 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -604.746428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.746428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.746428 (E_RNA) where: Base-Base interactions energy: -406.457 where: short stacking energy: -180.828 Base-Backbone interact. energy: -2.402 local terms energy: -195.887806 where: bonds (distance) C4'-P energy: -41.199 bonds (distance) P-C4' energy: -41.882 flat angles C4'-P-C4' energy: -46.355 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -43.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -521.500102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.500102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.500102 (E_RNA) where: Base-Base interactions energy: -332.101 where: short stacking energy: -156.633 Base-Backbone interact. energy: -1.878 local terms energy: -187.521284 where: bonds (distance) C4'-P energy: -36.582 bonds (distance) P-C4' energy: -38.829 flat angles C4'-P-C4' energy: -41.521 flat angles P-C4'-P energy: -28.725 tors. eta vs tors. theta energy: -41.864 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: 7, replica: 3 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -425.073383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.073383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.073383 (E_RNA) where: Base-Base interactions energy: -261.274 where: short stacking energy: -142.667 Base-Backbone interact. energy: 2.081 local terms energy: -165.880371 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -43.667 flat angles C4'-P-C4' energy: -38.432 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -30.702 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: 8, replica: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -297.054641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.054641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.054641 (E_RNA) where: Base-Base interactions energy: -138.729 where: short stacking energy: -79.292 Base-Backbone interact. energy: -1.486 local terms energy: -156.839273 where: bonds (distance) C4'-P energy: -36.265 bonds (distance) P-C4' energy: -43.918 flat angles C4'-P-C4' energy: -36.937 flat angles P-C4'-P energy: -29.427 tors. eta vs tors. theta energy: -10.292 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: 9, replica: 10 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -296.103051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.103051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.103051 (E_RNA) where: Base-Base interactions energy: -153.881 where: short stacking energy: -79.687 Base-Backbone interact. energy: 1.542 local terms energy: -143.764253 where: bonds (distance) C4'-P energy: -35.739 bonds (distance) P-C4' energy: -36.070 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -28.109 tors. eta vs tors. theta energy: -9.424 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: 10, replica: 9 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -202.255046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.255046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.255046 (E_RNA) where: Base-Base interactions energy: -70.129 where: short stacking energy: -67.506 Base-Backbone interact. energy: 0.529 local terms energy: -132.655263 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -36.943 flat angles C4'-P-C4' energy: -35.718 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: 1.976 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: 1, replica: 1 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -763.210800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.210800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.210800 (E_RNA) where: Base-Base interactions energy: -518.847 where: short stacking energy: -239.541 Base-Backbone interact. energy: -3.827 local terms energy: -240.537174 where: bonds (distance) C4'-P energy: -42.124 bonds (distance) P-C4' energy: -50.246 flat angles C4'-P-C4' energy: -48.157 flat angles P-C4'-P energy: -35.044 tors. eta vs tors. theta energy: -64.965 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: 2, replica: 2 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -750.522205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.522205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.522205 (E_RNA) where: Base-Base interactions energy: -523.189 where: short stacking energy: -226.808 Base-Backbone interact. energy: -0.516 local terms energy: -226.817491 where: bonds (distance) C4'-P energy: -38.059 bonds (distance) P-C4' energy: -43.924 flat angles C4'-P-C4' energy: -46.565 flat angles P-C4'-P energy: -34.914 tors. eta vs tors. theta energy: -63.355 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: 3, replica: 4 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -695.792099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.792099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.792099 (E_RNA) where: Base-Base interactions energy: -457.377 where: short stacking energy: -215.921 Base-Backbone interact. energy: -0.187 local terms energy: -238.228306 where: bonds (distance) C4'-P energy: -45.526 bonds (distance) P-C4' energy: -45.710 flat angles C4'-P-C4' energy: -41.367 flat angles P-C4'-P energy: -36.039 tors. eta vs tors. theta energy: -69.587 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: 4, replica: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -644.209833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.209833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.209833 (E_RNA) where: Base-Base interactions energy: -432.037 where: short stacking energy: -193.497 Base-Backbone interact. energy: -0.794 local terms energy: -211.378533 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -48.813 flat angles C4'-P-C4' energy: -47.646 flat angles P-C4'-P energy: -31.200 tors. eta vs tors. theta energy: -53.170 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: 8 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -617.170445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.170445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.170445 (E_RNA) where: Base-Base interactions energy: -401.720 where: short stacking energy: -195.030 Base-Backbone interact. energy: -1.372 local terms energy: -214.078062 where: bonds (distance) C4'-P energy: -38.743 bonds (distance) P-C4' energy: -39.141 flat angles C4'-P-C4' energy: -52.814 flat angles P-C4'-P energy: -35.234 tors. eta vs tors. theta energy: -48.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -516.444919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.444919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.444919 (E_RNA) where: Base-Base interactions energy: -330.421 where: short stacking energy: -150.688 Base-Backbone interact. energy: 0.385 local terms energy: -186.408608 where: bonds (distance) C4'-P energy: -46.939 bonds (distance) P-C4' energy: -38.632 flat angles C4'-P-C4' energy: -49.006 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -27.136 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: 7, replica: 3 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -418.835554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.835554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.835554 (E_RNA) where: Base-Base interactions energy: -252.567 where: short stacking energy: -147.292 Base-Backbone interact. energy: 1.834 local terms energy: -168.102810 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -44.785 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -30.853 tors. eta vs tors. theta energy: -35.693 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: 6 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -314.902994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.902994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.902994 (E_RNA) where: Base-Base interactions energy: -193.176 where: short stacking energy: -93.305 Base-Backbone interact. energy: 0.217 local terms energy: -121.943695 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -41.735 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -8.349 tors. eta vs tors. theta energy: -11.197 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: 9, replica: 10 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -305.643585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.643585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.643585 (E_RNA) where: Base-Base interactions energy: -151.610 where: short stacking energy: -95.542 Base-Backbone interact. energy: -2.301 local terms energy: -151.733477 where: bonds (distance) C4'-P energy: -37.483 bonds (distance) P-C4' energy: -36.031 flat angles C4'-P-C4' energy: -40.267 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -21.294 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: 9 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -212.690628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.690628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.690628 (E_RNA) where: Base-Base interactions energy: -92.109 where: short stacking energy: -66.623 Base-Backbone interact. energy: 0.702 local terms energy: -121.284197 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -38.207 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -5.039 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: 1, replica: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -764.340131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.340131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.340131 (E_RNA) where: Base-Base interactions energy: -516.900 where: short stacking energy: -240.475 Base-Backbone interact. energy: -1.065 local terms energy: -246.374918 where: bonds (distance) C4'-P energy: -46.078 bonds (distance) P-C4' energy: -42.525 flat angles C4'-P-C4' energy: -49.113 flat angles P-C4'-P energy: -37.596 tors. eta vs tors. theta energy: -71.064 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: 2, replica: 2 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -756.332141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.332141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.332141 (E_RNA) where: Base-Base interactions energy: -524.241 where: short stacking energy: -254.334 Base-Backbone interact. energy: -0.219 local terms energy: -231.871976 where: bonds (distance) C4'-P energy: -49.205 bonds (distance) P-C4' energy: -42.453 flat angles C4'-P-C4' energy: -47.426 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -67.610 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: 4 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -694.180109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.180109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.180109 (E_RNA) where: Base-Base interactions energy: -464.438 where: short stacking energy: -236.302 Base-Backbone interact. energy: 0.843 local terms energy: -230.584709 where: bonds (distance) C4'-P energy: -38.444 bonds (distance) P-C4' energy: -42.230 flat angles C4'-P-C4' energy: -41.803 flat angles P-C4'-P energy: -35.608 tors. eta vs tors. theta energy: -72.500 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: 4, replica: 5 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -647.422961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.422961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.422961 (E_RNA) where: Base-Base interactions energy: -428.521 where: short stacking energy: -203.855 Base-Backbone interact. energy: -0.009 local terms energy: -218.892635 where: bonds (distance) C4'-P energy: -39.533 bonds (distance) P-C4' energy: -43.694 flat angles C4'-P-C4' energy: -48.015 flat angles P-C4'-P energy: -30.885 tors. eta vs tors. theta energy: -56.766 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: 198 Temperature: 1.100000 Total energy: -605.895701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.895701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.895701 (E_RNA) where: Base-Base interactions energy: -398.278 where: short stacking energy: -189.367 Base-Backbone interact. energy: -1.140 local terms energy: -206.477952 where: bonds (distance) C4'-P energy: -39.856 bonds (distance) P-C4' energy: -33.789 flat angles C4'-P-C4' energy: -43.044 flat angles P-C4'-P energy: -39.763 tors. eta vs tors. theta energy: -50.026 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: 6, replica: 7 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -515.307989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.307989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.307989 (E_RNA) where: Base-Base interactions energy: -322.770 where: short stacking energy: -146.361 Base-Backbone interact. energy: -0.630 local terms energy: -191.908049 where: bonds (distance) C4'-P energy: -39.261 bonds (distance) P-C4' energy: -44.159 flat angles C4'-P-C4' energy: -46.510 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -35.926 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: 7, replica: 3 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -420.311808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.311808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.311808 (E_RNA) where: Base-Base interactions energy: -246.434 where: short stacking energy: -136.755 Base-Backbone interact. energy: -0.196 local terms energy: -173.681485 where: bonds (distance) C4'-P energy: -41.824 bonds (distance) P-C4' energy: -46.781 flat angles C4'-P-C4' energy: -36.396 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -35.532 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: 8, replica: 6 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -303.915887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.915887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.915887 (E_RNA) where: Base-Base interactions energy: -149.747 where: short stacking energy: -100.964 Base-Backbone interact. energy: -0.229 local terms energy: -153.939977 where: bonds (distance) C4'-P energy: -40.508 bonds (distance) P-C4' energy: -39.857 flat angles C4'-P-C4' energy: -35.776 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -19.991 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: 10 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -306.794884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.794884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.794884 (E_RNA) where: Base-Base interactions energy: -175.623 where: short stacking energy: -94.709 Base-Backbone interact. energy: 0.572 local terms energy: -131.744068 where: bonds (distance) C4'-P energy: -36.958 bonds (distance) P-C4' energy: -40.825 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -4.447 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: 10, replica: 9 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -192.398090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.398090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.398090 (E_RNA) where: Base-Base interactions energy: -75.062 where: short stacking energy: -57.780 Base-Backbone interact. energy: 3.074 local terms energy: -120.410204 where: bonds (distance) C4'-P energy: -46.670 bonds (distance) P-C4' energy: -33.877 flat angles C4'-P-C4' energy: -37.082 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: 8.976 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: 1, replica: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -775.431134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.431134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.431134 (E_RNA) where: Base-Base interactions energy: -524.351 where: short stacking energy: -241.315 Base-Backbone interact. energy: -3.337 local terms energy: -247.743575 where: bonds (distance) C4'-P energy: -41.018 bonds (distance) P-C4' energy: -44.347 flat angles C4'-P-C4' energy: -51.988 flat angles P-C4'-P energy: -38.402 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: 2, replica: 2 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -745.712014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.712014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.712014 (E_RNA) where: Base-Base interactions energy: -509.853 where: short stacking energy: -217.775 Base-Backbone interact. energy: -0.964 local terms energy: -234.894659 where: bonds (distance) C4'-P energy: -37.281 bonds (distance) P-C4' energy: -50.833 flat angles C4'-P-C4' energy: -45.976 flat angles P-C4'-P energy: -42.920 tors. eta vs tors. theta energy: -57.886 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: 4 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -706.550127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.550127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.550127 (E_RNA) where: Base-Base interactions energy: -470.021 where: short stacking energy: -225.788 Base-Backbone interact. energy: 0.594 local terms energy: -237.123777 where: bonds (distance) C4'-P energy: -40.857 bonds (distance) P-C4' energy: -41.219 flat angles C4'-P-C4' energy: -46.927 flat angles P-C4'-P energy: -38.408 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: 4, replica: 5 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -662.462460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.462460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.462460 (E_RNA) where: Base-Base interactions energy: -453.267 where: short stacking energy: -194.670 Base-Backbone interact. energy: -1.845 local terms energy: -207.351033 where: bonds (distance) C4'-P energy: -44.561 bonds (distance) P-C4' energy: -42.070 flat angles C4'-P-C4' energy: -46.108 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -49.770 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: 8 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -603.651798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.651798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.651798 (E_RNA) where: Base-Base interactions energy: -394.452 where: short stacking energy: -181.225 Base-Backbone interact. energy: -0.326 local terms energy: -208.874297 where: bonds (distance) C4'-P energy: -44.230 bonds (distance) P-C4' energy: -39.604 flat angles C4'-P-C4' energy: -46.538 flat angles P-C4'-P energy: -30.354 tors. eta vs tors. theta energy: -48.149 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: 6, replica: 7 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -500.123473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.123473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.123473 (E_RNA) where: Base-Base interactions energy: -328.217 where: short stacking energy: -160.937 Base-Backbone interact. energy: -0.874 local terms energy: -171.032585 where: bonds (distance) C4'-P energy: -34.992 bonds (distance) P-C4' energy: -41.963 flat angles C4'-P-C4' energy: -36.461 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -31.183 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: 7, replica: 3 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -416.761251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.761251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.761251 (E_RNA) where: Base-Base interactions energy: -241.452 where: short stacking energy: -140.138 Base-Backbone interact. energy: -0.641 local terms energy: -174.668055 where: bonds (distance) C4'-P energy: -38.208 bonds (distance) P-C4' energy: -43.188 flat angles C4'-P-C4' energy: -39.747 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -28.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -389.174522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.174522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.174522 (E_RNA) where: Base-Base interactions energy: -219.938 where: short stacking energy: -127.072 Base-Backbone interact. energy: 0.611 local terms energy: -169.847288 where: bonds (distance) C4'-P energy: -35.816 bonds (distance) P-C4' energy: -45.807 flat angles C4'-P-C4' energy: -43.114 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -25.728 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: 9, replica: 6 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -273.804299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.804299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.804299 (E_RNA) where: Base-Base interactions energy: -142.310 where: short stacking energy: -84.215 Base-Backbone interact. energy: 0.661 local terms energy: -132.154914 where: bonds (distance) C4'-P energy: -32.160 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -34.596 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -8.658 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: 9 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -229.084032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.084032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.084032 (E_RNA) where: Base-Base interactions energy: -115.858 where: short stacking energy: -75.646 Base-Backbone interact. energy: 2.271 local terms energy: -115.496475 where: bonds (distance) C4'-P energy: -37.052 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -14.298 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: 1, replica: 2 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -755.384858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.384858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.384858 (E_RNA) where: Base-Base interactions energy: -518.928 where: short stacking energy: -219.290 Base-Backbone interact. energy: 0.521 local terms energy: -236.978007 where: bonds (distance) C4'-P energy: -42.623 bonds (distance) P-C4' energy: -42.933 flat angles C4'-P-C4' energy: -51.839 flat angles P-C4'-P energy: -39.126 tors. eta vs tors. theta energy: -60.457 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: 2, replica: 1 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -762.972660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.972660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.972660 (E_RNA) where: Base-Base interactions energy: -520.228 where: short stacking energy: -232.067 Base-Backbone interact. energy: -0.292 local terms energy: -242.452631 where: bonds (distance) C4'-P energy: -41.848 bonds (distance) P-C4' energy: -41.924 flat angles C4'-P-C4' energy: -50.295 flat angles P-C4'-P energy: -38.899 tors. eta vs tors. theta energy: -69.488 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: 4 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -700.478256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.478256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.478256 (E_RNA) where: Base-Base interactions energy: -454.653 where: short stacking energy: -233.540 Base-Backbone interact. energy: -1.500 local terms energy: -244.325447 where: bonds (distance) C4'-P energy: -43.293 bonds (distance) P-C4' energy: -49.392 flat angles C4'-P-C4' energy: -54.084 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -70.744 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: 5 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -653.944669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.944669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.944669 (E_RNA) where: Base-Base interactions energy: -446.125 where: short stacking energy: -216.238 Base-Backbone interact. energy: -0.377 local terms energy: -207.442383 where: bonds (distance) C4'-P energy: -44.196 bonds (distance) P-C4' energy: -32.982 flat angles C4'-P-C4' energy: -51.130 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -54.767 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: -576.257489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.257489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.257489 (E_RNA) where: Base-Base interactions energy: -376.415 where: short stacking energy: -187.256 Base-Backbone interact. energy: -0.001 local terms energy: -199.841384 where: bonds (distance) C4'-P energy: -44.402 bonds (distance) P-C4' energy: -39.446 flat angles C4'-P-C4' energy: -42.053 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -47.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -505.983789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.983789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.983789 (E_RNA) where: Base-Base interactions energy: -316.392 where: short stacking energy: -145.780 Base-Backbone interact. energy: 0.311 local terms energy: -189.902965 where: bonds (distance) C4'-P energy: -37.058 bonds (distance) P-C4' energy: -45.038 flat angles C4'-P-C4' energy: -38.967 flat angles P-C4'-P energy: -31.029 tors. eta vs tors. theta energy: -37.811 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: 7, replica: 3 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -421.857088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.857088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.857088 (E_RNA) where: Base-Base interactions energy: -241.601 where: short stacking energy: -142.662 Base-Backbone interact. energy: -0.599 local terms energy: -179.656850 where: bonds (distance) C4'-P energy: -37.506 bonds (distance) P-C4' energy: -43.648 flat angles C4'-P-C4' energy: -42.857 flat angles P-C4'-P energy: -30.752 tors. eta vs tors. theta energy: -24.894 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: 10 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -379.818159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.818159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.818159 (E_RNA) where: Base-Base interactions energy: -206.576 where: short stacking energy: -110.492 Base-Backbone interact. energy: -1.282 local terms energy: -171.960725 where: bonds (distance) C4'-P energy: -41.164 bonds (distance) P-C4' energy: -45.614 flat angles C4'-P-C4' energy: -37.787 flat angles P-C4'-P energy: -23.413 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: 9 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -281.486619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.486619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.486619 (E_RNA) where: Base-Base interactions energy: -136.745 where: short stacking energy: -77.555 Base-Backbone interact. energy: 2.756 local terms energy: -147.497643 where: bonds (distance) C4'-P energy: -41.326 bonds (distance) P-C4' energy: -47.620 flat angles C4'-P-C4' energy: -37.861 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -4.210 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: 10, replica: 6 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -270.751499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.751499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.751499 (E_RNA) where: Base-Base interactions energy: -108.807 where: short stacking energy: -76.662 Base-Backbone interact. energy: 0.599 local terms energy: -162.543712 where: bonds (distance) C4'-P energy: -36.769 bonds (distance) P-C4' energy: -51.645 flat angles C4'-P-C4' energy: -35.947 flat angles P-C4'-P energy: -28.265 tors. eta vs tors. theta energy: -9.918 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: 2 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -776.837129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.837129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.837129 (E_RNA) where: Base-Base interactions energy: -534.309 where: short stacking energy: -229.824 Base-Backbone interact. energy: -0.174 local terms energy: -242.353361 where: bonds (distance) C4'-P energy: -41.264 bonds (distance) P-C4' energy: -47.197 flat angles C4'-P-C4' energy: -48.614 flat angles P-C4'-P energy: -30.923 tors. eta vs tors. theta energy: -74.355 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: 1 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -747.370556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.370556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.370556 (E_RNA) where: Base-Base interactions energy: -508.377 where: short stacking energy: -230.796 Base-Backbone interact. energy: -1.443 local terms energy: -237.550716 where: bonds (distance) C4'-P energy: -46.202 bonds (distance) P-C4' energy: -43.536 flat angles C4'-P-C4' energy: -45.055 flat angles P-C4'-P energy: -32.249 tors. eta vs tors. theta energy: -70.508 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: 4 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -704.363383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.363383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.363383 (E_RNA) where: Base-Base interactions energy: -467.612 where: short stacking energy: -221.073 Base-Backbone interact. energy: -2.623 local terms energy: -234.128750 where: bonds (distance) C4'-P energy: -42.091 bonds (distance) P-C4' energy: -41.876 flat angles C4'-P-C4' energy: -53.362 flat angles P-C4'-P energy: -35.750 tors. eta vs tors. theta energy: -61.049 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: 5 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -652.531272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.531272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.531272 (E_RNA) where: Base-Base interactions energy: -419.614 where: short stacking energy: -193.290 Base-Backbone interact. energy: -0.770 local terms energy: -232.147600 where: bonds (distance) C4'-P energy: -46.223 bonds (distance) P-C4' energy: -49.743 flat angles C4'-P-C4' energy: -50.321 flat angles P-C4'-P energy: -31.332 tors. eta vs tors. theta energy: -54.529 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: 201 Temperature: 1.100000 Total energy: -598.977257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.977257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.977257 (E_RNA) where: Base-Base interactions energy: -372.861 where: short stacking energy: -195.235 Base-Backbone interact. energy: -1.307 local terms energy: -224.809889 where: bonds (distance) C4'-P energy: -43.086 bonds (distance) P-C4' energy: -46.961 flat angles C4'-P-C4' energy: -48.944 flat angles P-C4'-P energy: -28.474 tors. eta vs tors. theta energy: -57.346 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: 6, replica: 7 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -469.426471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.426471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.426471 (E_RNA) where: Base-Base interactions energy: -281.416 where: short stacking energy: -152.146 Base-Backbone interact. energy: -0.626 local terms energy: -187.384539 where: bonds (distance) C4'-P energy: -38.076 bonds (distance) P-C4' energy: -41.802 flat angles C4'-P-C4' energy: -42.143 flat angles P-C4'-P energy: -29.535 tors. eta vs tors. theta energy: -35.828 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: 3 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -396.970761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.970761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.970761 (E_RNA) where: Base-Base interactions energy: -244.439 where: short stacking energy: -137.841 Base-Backbone interact. energy: 2.132 local terms energy: -154.663843 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -38.613 flat angles C4'-P-C4' energy: -37.137 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -26.304 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: 10 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -385.027014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.027014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.027014 (E_RNA) where: Base-Base interactions energy: -233.004 where: short stacking energy: -110.037 Base-Backbone interact. energy: 0.456 local terms energy: -152.478819 where: bonds (distance) C4'-P energy: -42.993 bonds (distance) P-C4' energy: -40.988 flat angles C4'-P-C4' energy: -38.719 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -14.280 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: 9, replica: 9 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -255.340855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.340855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.340855 (E_RNA) where: Base-Base interactions energy: -128.739 where: short stacking energy: -75.378 Base-Backbone interact. energy: 3.892 local terms energy: -130.493847 where: bonds (distance) C4'-P energy: -44.198 bonds (distance) P-C4' energy: -49.466 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: 0.648 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: 10, replica: 6 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -212.147610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.147610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.147610 (E_RNA) where: Base-Base interactions energy: -83.618 where: short stacking energy: -53.956 Base-Backbone interact. energy: 2.068 local terms energy: -130.597971 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -45.561 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -2.164 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: 1, replica: 1 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -773.341750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.341750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.341750 (E_RNA) where: Base-Base interactions energy: -519.326 where: short stacking energy: -232.716 Base-Backbone interact. energy: -0.492 local terms energy: -253.523215 where: bonds (distance) C4'-P energy: -47.104 bonds (distance) P-C4' energy: -47.498 flat angles C4'-P-C4' energy: -57.442 flat angles P-C4'-P energy: -34.375 tors. eta vs tors. theta energy: -67.103 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: 2, replica: 2 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -758.391826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.391826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.391826 (E_RNA) where: Base-Base interactions energy: -523.460 where: short stacking energy: -228.007 Base-Backbone interact. energy: -0.990 local terms energy: -233.941310 where: bonds (distance) C4'-P energy: -48.373 bonds (distance) P-C4' energy: -39.204 flat angles C4'-P-C4' energy: -47.021 flat angles P-C4'-P energy: -34.525 tors. eta vs tors. theta energy: -64.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -702.016867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.016867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.016867 (E_RNA) where: Base-Base interactions energy: -463.976 where: short stacking energy: -225.068 Base-Backbone interact. energy: -1.357 local terms energy: -236.684003 where: bonds (distance) C4'-P energy: -30.713 bonds (distance) P-C4' energy: -47.636 flat angles C4'-P-C4' energy: -53.161 flat angles P-C4'-P energy: -38.658 tors. eta vs tors. theta energy: -66.516 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: 4, replica: 5 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -666.734014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.734014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.734014 (E_RNA) where: Base-Base interactions energy: -443.707 where: short stacking energy: -208.244 Base-Backbone interact. energy: -0.656 local terms energy: -222.371456 where: bonds (distance) C4'-P energy: -40.800 bonds (distance) P-C4' energy: -36.617 flat angles C4'-P-C4' energy: -46.145 flat angles P-C4'-P energy: -37.267 tors. eta vs tors. theta energy: -61.542 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: 8 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -627.181078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.181078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.181078 (E_RNA) where: Base-Base interactions energy: -416.506 where: short stacking energy: -198.257 Base-Backbone interact. energy: -0.979 local terms energy: -209.696494 where: bonds (distance) C4'-P energy: -46.963 bonds (distance) P-C4' energy: -38.501 flat angles C4'-P-C4' energy: -41.675 flat angles P-C4'-P energy: -23.584 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: 6, replica: 7 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -466.712815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.712815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.712815 (E_RNA) where: Base-Base interactions energy: -276.208 where: short stacking energy: -140.299 Base-Backbone interact. energy: -1.295 local terms energy: -189.210072 where: bonds (distance) C4'-P energy: -47.433 bonds (distance) P-C4' energy: -41.971 flat angles C4'-P-C4' energy: -46.758 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -32.508 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: 10 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -404.517284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.517284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.517284 (E_RNA) where: Base-Base interactions energy: -226.673 where: short stacking energy: -123.599 Base-Backbone interact. energy: 0.709 local terms energy: -178.553250 where: bonds (distance) C4'-P energy: -44.462 bonds (distance) P-C4' energy: -46.446 flat angles C4'-P-C4' energy: -36.222 flat angles P-C4'-P energy: -30.533 tors. eta vs tors. theta energy: -20.890 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: 8, replica: 3 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -372.889819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.889819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.889819 (E_RNA) where: Base-Base interactions energy: -218.131 where: short stacking energy: -111.708 Base-Backbone interact. energy: 1.270 local terms energy: -156.028748 where: bonds (distance) C4'-P energy: -38.359 bonds (distance) P-C4' energy: -45.021 flat angles C4'-P-C4' energy: -37.253 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -9.065 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: 9 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -276.643114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.643114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.643114 (E_RNA) where: Base-Base interactions energy: -142.760 where: short stacking energy: -90.180 Base-Backbone interact. energy: -0.954 local terms energy: -132.929019 where: bonds (distance) C4'-P energy: -39.862 bonds (distance) P-C4' energy: -36.055 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -7.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -199.562930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.562930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.562930 (E_RNA) where: Base-Base interactions energy: -76.213 where: short stacking energy: -60.911 Base-Backbone interact. energy: 0.135 local terms energy: -123.484826 where: bonds (distance) C4'-P energy: -37.313 bonds (distance) P-C4' energy: -36.369 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: 1.362 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: 1 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -774.793031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.793031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.793031 (E_RNA) where: Base-Base interactions energy: -529.255 where: short stacking energy: -245.319 Base-Backbone interact. energy: -0.633 local terms energy: -244.905096 where: bonds (distance) C4'-P energy: -38.243 bonds (distance) P-C4' energy: -49.868 flat angles C4'-P-C4' energy: -53.502 flat angles P-C4'-P energy: -33.051 tors. eta vs tors. theta energy: -70.241 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: 2 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -764.578498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.578498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.578498 (E_RNA) where: Base-Base interactions energy: -517.054 where: short stacking energy: -237.957 Base-Backbone interact. energy: -2.037 local terms energy: -245.487292 where: bonds (distance) C4'-P energy: -49.123 bonds (distance) P-C4' energy: -41.972 flat angles C4'-P-C4' energy: -50.895 flat angles P-C4'-P energy: -35.373 tors. eta vs tors. theta energy: -68.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -694.878698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.878698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.878698 (E_RNA) where: Base-Base interactions energy: -463.319 where: short stacking energy: -226.172 Base-Backbone interact. energy: -0.731 local terms energy: -230.828280 where: bonds (distance) C4'-P energy: -39.382 bonds (distance) P-C4' energy: -41.238 flat angles C4'-P-C4' energy: -57.618 flat angles P-C4'-P energy: -34.254 tors. eta vs tors. theta energy: -58.336 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: 4, replica: 8 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -642.307893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.307893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.307893 (E_RNA) where: Base-Base interactions energy: -439.000 where: short stacking energy: -195.376 Base-Backbone interact. energy: -1.056 local terms energy: -202.252001 where: bonds (distance) C4'-P energy: -34.746 bonds (distance) P-C4' energy: -50.425 flat angles C4'-P-C4' energy: -41.020 flat angles P-C4'-P energy: -29.852 tors. eta vs tors. theta energy: -46.209 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: 5, replica: 5 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -617.647826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.647826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.647826 (E_RNA) where: Base-Base interactions energy: -407.782 where: short stacking energy: -193.082 Base-Backbone interact. energy: 0.382 local terms energy: -210.248651 where: bonds (distance) C4'-P energy: -37.981 bonds (distance) P-C4' energy: -39.639 flat angles C4'-P-C4' energy: -41.709 flat angles P-C4'-P energy: -33.594 tors. eta vs tors. theta energy: -57.326 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: 7 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -445.444802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.444802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.444802 (E_RNA) where: Base-Base interactions energy: -262.946 where: short stacking energy: -134.069 Base-Backbone interact. energy: 0.892 local terms energy: -183.391585 where: bonds (distance) C4'-P energy: -38.199 bonds (distance) P-C4' energy: -43.978 flat angles C4'-P-C4' energy: -43.447 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -30.986 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: 7, replica: 10 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -422.377360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.377360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.377360 (E_RNA) where: Base-Base interactions energy: -232.467 where: short stacking energy: -118.892 Base-Backbone interact. energy: -0.527 local terms energy: -189.383125 where: bonds (distance) C4'-P energy: -45.570 bonds (distance) P-C4' energy: -37.561 flat angles C4'-P-C4' energy: -52.169 flat angles P-C4'-P energy: -35.872 tors. eta vs tors. theta energy: -18.211 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: 3 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -385.131422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.131422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.131422 (E_RNA) where: Base-Base interactions energy: -232.829 where: short stacking energy: -105.615 Base-Backbone interact. energy: -1.167 local terms energy: -151.135969 where: bonds (distance) C4'-P energy: -36.146 bonds (distance) P-C4' energy: -38.594 flat angles C4'-P-C4' energy: -39.584 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -15.896 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: 9 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -279.303799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.303799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.303799 (E_RNA) where: Base-Base interactions energy: -146.681 where: short stacking energy: -88.760 Base-Backbone interact. energy: -0.698 local terms energy: -131.925692 where: bonds (distance) C4'-P energy: -33.340 bonds (distance) P-C4' energy: -41.393 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -19.761 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: 10, replica: 6 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -196.562710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.562710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.562710 (E_RNA) where: Base-Base interactions energy: -71.819 where: short stacking energy: -55.357 Base-Backbone interact. energy: -1.678 local terms energy: -123.066135 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -43.082 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: 3.243 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: 2 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -787.274903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.274903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.274903 (E_RNA) where: Base-Base interactions energy: -545.022 where: short stacking energy: -249.392 Base-Backbone interact. energy: -0.025 local terms energy: -242.227986 where: bonds (distance) C4'-P energy: -48.258 bonds (distance) P-C4' energy: -40.108 flat angles C4'-P-C4' energy: -44.402 flat angles P-C4'-P energy: -38.409 tors. eta vs tors. theta energy: -71.051 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: 1 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -760.616285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.616285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.616285 (E_RNA) where: Base-Base interactions energy: -515.219 where: short stacking energy: -237.364 Base-Backbone interact. energy: -1.015 local terms energy: -244.382338 where: bonds (distance) C4'-P energy: -46.825 bonds (distance) P-C4' energy: -42.953 flat angles C4'-P-C4' energy: -50.995 flat angles P-C4'-P energy: -35.099 tors. eta vs tors. theta energy: -68.510 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: 3, replica: 4 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -704.321734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.321734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.321734 (E_RNA) where: Base-Base interactions energy: -467.436 where: short stacking energy: -223.495 Base-Backbone interact. energy: -1.384 local terms energy: -235.501730 where: bonds (distance) C4'-P energy: -38.571 bonds (distance) P-C4' energy: -43.379 flat angles C4'-P-C4' energy: -49.864 flat angles P-C4'-P energy: -38.444 tors. eta vs tors. theta energy: -65.245 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: 8 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -633.869371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.869371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.869371 (E_RNA) where: Base-Base interactions energy: -420.849 where: short stacking energy: -196.669 Base-Backbone interact. energy: 0.052 local terms energy: -213.072181 where: bonds (distance) C4'-P energy: -41.808 bonds (distance) P-C4' energy: -46.326 flat angles C4'-P-C4' energy: -48.071 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -55.591 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: 5, replica: 5 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -612.110258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.110258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.110258 (E_RNA) where: Base-Base interactions energy: -424.193 where: short stacking energy: -196.180 Base-Backbone interact. energy: 0.279 local terms energy: -188.195871 where: bonds (distance) C4'-P energy: -32.036 bonds (distance) P-C4' energy: -37.091 flat angles C4'-P-C4' energy: -46.901 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -48.861 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: 6, replica: 7 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -447.146881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.146881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.146881 (E_RNA) where: Base-Base interactions energy: -263.845 where: short stacking energy: -143.130 Base-Backbone interact. energy: 0.144 local terms energy: -183.446287 where: bonds (distance) C4'-P energy: -46.091 bonds (distance) P-C4' energy: -41.555 flat angles C4'-P-C4' energy: -46.769 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -27.215 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: 7, replica: 3 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -418.605748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.605748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.605748 (E_RNA) where: Base-Base interactions energy: -235.667 where: short stacking energy: -127.462 Base-Backbone interact. energy: -3.547 local terms energy: -179.392099 where: bonds (distance) C4'-P energy: -36.921 bonds (distance) P-C4' energy: -46.587 flat angles C4'-P-C4' energy: -35.737 flat angles P-C4'-P energy: -29.573 tors. eta vs tors. theta energy: -30.574 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: 8, replica: 10 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -409.310307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.310307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.310307 (E_RNA) where: Base-Base interactions energy: -247.110 where: short stacking energy: -124.450 Base-Backbone interact. energy: -2.878 local terms energy: -159.322015 where: bonds (distance) C4'-P energy: -35.448 bonds (distance) P-C4' energy: -39.155 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -28.555 tors. eta vs tors. theta energy: -26.134 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: 6 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -259.177255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.177255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.177255 (E_RNA) where: Base-Base interactions energy: -120.954 where: short stacking energy: -92.467 Base-Backbone interact. energy: -0.113 local terms energy: -138.110544 where: bonds (distance) C4'-P energy: -42.987 bonds (distance) P-C4' energy: -36.436 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -9.006 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: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -327.822084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.822084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.822084 (E_RNA) where: Base-Base interactions energy: -192.306 where: short stacking energy: -102.802 Base-Backbone interact. energy: 1.086 local terms energy: -136.602250 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -35.472 flat angles P-C4'-P energy: -29.535 tors. eta vs tors. theta energy: -22.050 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: 2 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -798.651388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.651388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.651388 (E_RNA) where: Base-Base interactions energy: -550.505 where: short stacking energy: -254.760 Base-Backbone interact. energy: -0.400 local terms energy: -247.746177 where: bonds (distance) C4'-P energy: -38.761 bonds (distance) P-C4' energy: -44.920 flat angles C4'-P-C4' energy: -51.312 flat angles P-C4'-P energy: -39.430 tors. eta vs tors. theta energy: -73.323 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: 205 Temperature: 0.950000 Total energy: -765.252812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.252812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.252812 (E_RNA) where: Base-Base interactions energy: -520.967 where: short stacking energy: -237.188 Base-Backbone interact. energy: 0.024 local terms energy: -244.309815 where: bonds (distance) C4'-P energy: -45.523 bonds (distance) P-C4' energy: -49.241 flat angles C4'-P-C4' energy: -51.690 flat angles P-C4'-P energy: -29.434 tors. eta vs tors. theta energy: -68.422 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: 4 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -712.287957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.287957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.287957 (E_RNA) where: Base-Base interactions energy: -476.798 where: short stacking energy: -221.580 Base-Backbone interact. energy: -0.621 local terms energy: -234.869256 where: bonds (distance) C4'-P energy: -42.587 bonds (distance) P-C4' energy: -34.801 flat angles C4'-P-C4' energy: -52.160 flat angles P-C4'-P energy: -38.247 tors. eta vs tors. theta energy: -67.074 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: 4, replica: 8 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -633.297557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.297557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.297557 (E_RNA) where: Base-Base interactions energy: -422.390 where: short stacking energy: -170.917 Base-Backbone interact. energy: -2.314 local terms energy: -208.593351 where: bonds (distance) C4'-P energy: -30.415 bonds (distance) P-C4' energy: -43.195 flat angles C4'-P-C4' energy: -47.676 flat angles P-C4'-P energy: -31.194 tors. eta vs tors. theta energy: -56.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -638.446019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.446019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.446019 (E_RNA) where: Base-Base interactions energy: -420.849 where: short stacking energy: -201.597 Base-Backbone interact. energy: -3.041 local terms energy: -214.555921 where: bonds (distance) C4'-P energy: -37.087 bonds (distance) P-C4' energy: -46.125 flat angles C4'-P-C4' energy: -50.397 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -55.516 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: 7 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -472.353430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.353430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.353430 (E_RNA) where: Base-Base interactions energy: -292.203 where: short stacking energy: -152.503 Base-Backbone interact. energy: -1.283 local terms energy: -178.867166 where: bonds (distance) C4'-P energy: -37.873 bonds (distance) P-C4' energy: -34.846 flat angles C4'-P-C4' energy: -40.141 flat angles P-C4'-P energy: -34.367 tors. eta vs tors. theta energy: -31.640 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: 7, replica: 3 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -442.772349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.772349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.772349 (E_RNA) where: Base-Base interactions energy: -247.878 where: short stacking energy: -134.118 Base-Backbone interact. energy: -0.459 local terms energy: -194.435179 where: bonds (distance) C4'-P energy: -45.446 bonds (distance) P-C4' energy: -47.864 flat angles C4'-P-C4' energy: -47.471 flat angles P-C4'-P energy: -28.224 tors. eta vs tors. theta energy: -25.429 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: 8, replica: 10 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -403.385088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.385088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.385088 (E_RNA) where: Base-Base interactions energy: -228.440 where: short stacking energy: -134.174 Base-Backbone interact. energy: -0.844 local terms energy: -174.100382 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -44.555 flat angles C4'-P-C4' energy: -40.902 flat angles P-C4'-P energy: -31.297 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: 9, replica: 6 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -269.366590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.366590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.366590 (E_RNA) where: Base-Base interactions energy: -138.830 where: short stacking energy: -79.553 Base-Backbone interact. energy: -0.152 local terms energy: -130.385042 where: bonds (distance) C4'-P energy: -35.244 bonds (distance) P-C4' energy: -38.669 flat angles C4'-P-C4' energy: -42.460 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: 2.276 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: 9 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -252.567805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.567805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.567805 (E_RNA) where: Base-Base interactions energy: -105.166 where: short stacking energy: -71.398 Base-Backbone interact. energy: 4.603 local terms energy: -152.005265 where: bonds (distance) C4'-P energy: -38.830 bonds (distance) P-C4' energy: -43.373 flat angles C4'-P-C4' energy: -37.616 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -8.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -780.578279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.578279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.578279 (E_RNA) where: Base-Base interactions energy: -519.444 where: short stacking energy: -226.317 Base-Backbone interact. energy: -1.809 local terms energy: -259.325159 where: bonds (distance) C4'-P energy: -49.291 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -54.270 flat angles P-C4'-P energy: -40.623 tors. eta vs tors. theta energy: -70.393 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: 2 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -767.867540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.867540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.867540 (E_RNA) where: Base-Base interactions energy: -523.634 where: short stacking energy: -227.844 Base-Backbone interact. energy: -0.623 local terms energy: -243.610185 where: bonds (distance) C4'-P energy: -39.498 bonds (distance) P-C4' energy: -51.128 flat angles C4'-P-C4' energy: -50.486 flat angles P-C4'-P energy: -35.347 tors. eta vs tors. theta energy: -67.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -708.763680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.763680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.763680 (E_RNA) where: Base-Base interactions energy: -466.365 where: short stacking energy: -226.185 Base-Backbone interact. energy: -1.008 local terms energy: -241.390176 where: bonds (distance) C4'-P energy: -43.630 bonds (distance) P-C4' energy: -47.876 flat angles C4'-P-C4' energy: -50.361 flat angles P-C4'-P energy: -34.369 tors. eta vs tors. theta energy: -65.155 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: 8 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -650.701335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.701335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.701335 (E_RNA) where: Base-Base interactions energy: -439.570 where: short stacking energy: -216.790 Base-Backbone interact. energy: -2.576 local terms energy: -208.555326 where: bonds (distance) C4'-P energy: -39.050 bonds (distance) P-C4' energy: -37.418 flat angles C4'-P-C4' energy: -47.848 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -59.758 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: 5, replica: 5 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -626.682906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.682906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.682906 (E_RNA) where: Base-Base interactions energy: -412.615 where: short stacking energy: -186.153 Base-Backbone interact. energy: -0.913 local terms energy: -213.154843 where: bonds (distance) C4'-P energy: -44.139 bonds (distance) P-C4' energy: -40.914 flat angles C4'-P-C4' energy: -42.205 flat angles P-C4'-P energy: -28.801 tors. eta vs tors. theta energy: -57.096 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: 6, replica: 7 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -492.477415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.477415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.477415 (E_RNA) where: Base-Base interactions energy: -312.151 where: short stacking energy: -157.936 Base-Backbone interact. energy: -2.079 local terms energy: -178.247285 where: bonds (distance) C4'-P energy: -42.132 bonds (distance) P-C4' energy: -44.613 flat angles C4'-P-C4' energy: -37.170 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -27.106 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: 7, replica: 3 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -418.763560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.763560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.763560 (E_RNA) where: Base-Base interactions energy: -249.377 where: short stacking energy: -122.690 Base-Backbone interact. energy: 0.657 local terms energy: -170.042901 where: bonds (distance) C4'-P energy: -31.011 bonds (distance) P-C4' energy: -43.768 flat angles C4'-P-C4' energy: -43.177 flat angles P-C4'-P energy: -27.700 tors. eta vs tors. theta energy: -24.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -393.616924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.616924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.616924 (E_RNA) where: Base-Base interactions energy: -227.007 where: short stacking energy: -120.618 Base-Backbone interact. energy: 0.073 local terms energy: -166.682660 where: bonds (distance) C4'-P energy: -33.233 bonds (distance) P-C4' energy: -51.117 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -23.151 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: 6 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -249.114819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.114819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.114819 (E_RNA) where: Base-Base interactions energy: -121.477 where: short stacking energy: -84.854 Base-Backbone interact. energy: 4.163 local terms energy: -131.800891 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -44.417 flat angles C4'-P-C4' energy: -39.827 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -1.219 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: 9 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -211.676612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.676612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.676612 (E_RNA) where: Base-Base interactions energy: -86.385 where: short stacking energy: -68.146 Base-Backbone interact. energy: -0.028 local terms energy: -125.262911 where: bonds (distance) C4'-P energy: -42.032 bonds (distance) P-C4' energy: -34.481 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -16.243 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: 1, replica: 1 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -775.403892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.403892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.403892 (E_RNA) where: Base-Base interactions energy: -523.621 where: short stacking energy: -244.612 Base-Backbone interact. energy: 0.014 local terms energy: -251.796618 where: bonds (distance) C4'-P energy: -44.000 bonds (distance) P-C4' energy: -40.960 flat angles C4'-P-C4' energy: -54.567 flat angles P-C4'-P energy: -33.798 tors. eta vs tors. theta energy: -78.472 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: 2 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -779.954105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.954105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.954105 (E_RNA) where: Base-Base interactions energy: -527.549 where: short stacking energy: -252.022 Base-Backbone interact. energy: -0.459 local terms energy: -251.945729 where: bonds (distance) C4'-P energy: -39.311 bonds (distance) P-C4' energy: -46.445 flat angles C4'-P-C4' energy: -52.274 flat angles P-C4'-P energy: -38.358 tors. eta vs tors. theta energy: -75.558 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: 3, replica: 4 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -717.303680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.303680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.303680 (E_RNA) where: Base-Base interactions energy: -484.265 where: short stacking energy: -226.698 Base-Backbone interact. energy: -0.345 local terms energy: -232.693570 where: bonds (distance) C4'-P energy: -38.784 bonds (distance) P-C4' energy: -44.298 flat angles C4'-P-C4' energy: -43.274 flat angles P-C4'-P energy: -38.842 tors. eta vs tors. theta energy: -67.496 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: 4, replica: 5 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -667.154438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.154438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.154438 (E_RNA) where: Base-Base interactions energy: -437.901 where: short stacking energy: -196.217 Base-Backbone interact. energy: -0.463 local terms energy: -228.790218 where: bonds (distance) C4'-P energy: -38.691 bonds (distance) P-C4' energy: -43.526 flat angles C4'-P-C4' energy: -50.164 flat angles P-C4'-P energy: -36.911 tors. eta vs tors. theta energy: -59.498 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: 5, replica: 8 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -627.914673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.914673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.914673 (E_RNA) where: Base-Base interactions energy: -424.774 where: short stacking energy: -206.584 Base-Backbone interact. energy: -1.702 local terms energy: -201.438567 where: bonds (distance) C4'-P energy: -39.357 bonds (distance) P-C4' energy: -34.946 flat angles C4'-P-C4' energy: -43.634 flat angles P-C4'-P energy: -30.346 tors. eta vs tors. theta energy: -53.154 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: 6, replica: 7 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -473.631348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.631348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.631348 (E_RNA) where: Base-Base interactions energy: -293.263 where: short stacking energy: -156.369 Base-Backbone interact. energy: 0.663 local terms energy: -181.031270 where: bonds (distance) C4'-P energy: -30.690 bonds (distance) P-C4' energy: -49.070 flat angles C4'-P-C4' energy: -35.317 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -40.499 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: 3 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -412.819743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.819743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.819743 (E_RNA) where: Base-Base interactions energy: -222.880 where: short stacking energy: -121.872 Base-Backbone interact. energy: -1.340 local terms energy: -188.599817 where: bonds (distance) C4'-P energy: -40.388 bonds (distance) P-C4' energy: -48.183 flat angles C4'-P-C4' energy: -35.186 flat angles P-C4'-P energy: -32.839 tors. eta vs tors. theta energy: -32.003 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: 8, replica: 10 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -361.822531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.822531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.822531 (E_RNA) where: Base-Base interactions energy: -195.158 where: short stacking energy: -110.118 Base-Backbone interact. energy: 2.470 local terms energy: -169.134690 where: bonds (distance) C4'-P energy: -48.314 bonds (distance) P-C4' energy: -43.601 flat angles C4'-P-C4' energy: -38.597 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -22.232 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: 6 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -206.909648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.909648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.909648 (E_RNA) where: Base-Base interactions energy: -80.165 where: short stacking energy: -79.305 Base-Backbone interact. energy: -1.519 local terms energy: -125.226130 where: bonds (distance) C4'-P energy: -40.755 bonds (distance) P-C4' energy: -40.858 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -0.868 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: 10, replica: 9 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -219.831132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.831132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.831132 (E_RNA) where: Base-Base interactions energy: -87.371 where: short stacking energy: -82.979 Base-Backbone interact. energy: -0.462 local terms energy: -131.998287 where: bonds (distance) C4'-P energy: -33.938 bonds (distance) P-C4' energy: -45.258 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -8.038 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: 2 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -798.025611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.025611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.025611 (E_RNA) where: Base-Base interactions energy: -547.503 where: short stacking energy: -260.708 Base-Backbone interact. energy: -0.998 local terms energy: -249.524972 where: bonds (distance) C4'-P energy: -45.028 bonds (distance) P-C4' energy: -46.525 flat angles C4'-P-C4' energy: -51.183 flat angles P-C4'-P energy: -32.527 tors. eta vs tors. theta energy: -74.261 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: 2, replica: 1 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -759.304753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.304753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.304753 (E_RNA) where: Base-Base interactions energy: -507.610 where: short stacking energy: -233.753 Base-Backbone interact. energy: -2.199 local terms energy: -249.495802 where: bonds (distance) C4'-P energy: -39.999 bonds (distance) P-C4' energy: -44.339 flat angles C4'-P-C4' energy: -50.100 flat angles P-C4'-P energy: -39.823 tors. eta vs tors. theta energy: -75.235 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: 4 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -718.534602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.534602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.534602 (E_RNA) where: Base-Base interactions energy: -491.639 where: short stacking energy: -218.332 Base-Backbone interact. energy: -0.221 local terms energy: -226.674899 where: bonds (distance) C4'-P energy: -39.599 bonds (distance) P-C4' energy: -43.259 flat angles C4'-P-C4' energy: -46.749 flat angles P-C4'-P energy: -34.371 tors. eta vs tors. theta energy: -62.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -682.918261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.918261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.918261 (E_RNA) where: Base-Base interactions energy: -457.563 where: short stacking energy: -206.338 Base-Backbone interact. energy: -0.756 local terms energy: -224.599182 where: bonds (distance) C4'-P energy: -41.915 bonds (distance) P-C4' energy: -41.394 flat angles C4'-P-C4' energy: -46.298 flat angles P-C4'-P energy: -37.342 tors. eta vs tors. theta energy: -57.651 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: 5, replica: 8 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -627.204817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.204817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.204817 (E_RNA) where: Base-Base interactions energy: -406.628 where: short stacking energy: -198.446 Base-Backbone interact. energy: -1.294 local terms energy: -219.282728 where: bonds (distance) C4'-P energy: -32.909 bonds (distance) P-C4' energy: -45.355 flat angles C4'-P-C4' energy: -47.960 flat angles P-C4'-P energy: -35.710 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: 7 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -478.146170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.146170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.146170 (E_RNA) where: Base-Base interactions energy: -285.944 where: short stacking energy: -143.453 Base-Backbone interact. energy: 0.305 local terms energy: -192.507875 where: bonds (distance) C4'-P energy: -45.715 bonds (distance) P-C4' energy: -34.958 flat angles C4'-P-C4' energy: -46.016 flat angles P-C4'-P energy: -32.484 tors. eta vs tors. theta energy: -33.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -419.942943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.942943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.942943 (E_RNA) where: Base-Base interactions energy: -244.672 where: short stacking energy: -118.717 Base-Backbone interact. energy: -3.591 local terms energy: -171.680472 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -48.560 flat angles C4'-P-C4' energy: -43.293 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -24.392 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: 208 Temperature: 1.250000 Total energy: -370.296893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.296893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.296893 (E_RNA) where: Base-Base interactions energy: -211.855 where: short stacking energy: -102.971 Base-Backbone interact. energy: 0.493 local terms energy: -158.935134 where: bonds (distance) C4'-P energy: -37.472 bonds (distance) P-C4' energy: -49.409 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -27.836 tors. eta vs tors. theta energy: -12.831 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: 9, replica: 9 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -251.323827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.323827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.323827 (E_RNA) where: Base-Base interactions energy: -98.114 where: short stacking energy: -80.153 Base-Backbone interact. energy: 0.034 local terms energy: -153.242925 where: bonds (distance) C4'-P energy: -43.168 bonds (distance) P-C4' energy: -46.121 flat angles C4'-P-C4' energy: -35.759 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -6.506 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: 6 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -205.321402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.321402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.321402 (E_RNA) where: Base-Base interactions energy: -63.698 where: short stacking energy: -61.548 Base-Backbone interact. energy: -1.138 local terms energy: -140.485517 where: bonds (distance) C4'-P energy: -43.060 bonds (distance) P-C4' energy: -36.513 flat angles C4'-P-C4' energy: -36.356 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -6.160 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: 1, replica: 2 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -789.233528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.233528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.233528 (E_RNA) where: Base-Base interactions energy: -539.041 where: short stacking energy: -251.439 Base-Backbone interact. energy: -0.205 local terms energy: -249.987419 where: bonds (distance) C4'-P energy: -41.567 bonds (distance) P-C4' energy: -45.980 flat angles C4'-P-C4' energy: -52.827 flat angles P-C4'-P energy: -34.034 tors. eta vs tors. theta energy: -75.579 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: 2, replica: 4 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -734.692652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.692652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.692652 (E_RNA) where: Base-Base interactions energy: -506.017 where: short stacking energy: -224.587 Base-Backbone interact. energy: -0.378 local terms energy: -228.297772 where: bonds (distance) C4'-P energy: -41.356 bonds (distance) P-C4' energy: -39.349 flat angles C4'-P-C4' energy: -52.355 flat angles P-C4'-P energy: -30.337 tors. eta vs tors. theta energy: -64.901 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: 3, replica: 1 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -734.505429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.505429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.505429 (E_RNA) where: Base-Base interactions energy: -505.472 where: short stacking energy: -230.295 Base-Backbone interact. energy: -1.324 local terms energy: -227.709538 where: bonds (distance) C4'-P energy: -44.372 bonds (distance) P-C4' energy: -37.064 flat angles C4'-P-C4' energy: -46.283 flat angles P-C4'-P energy: -32.629 tors. eta vs tors. theta energy: -67.362 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: 4, replica: 5 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -673.032814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.032814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.032814 (E_RNA) where: Base-Base interactions energy: -451.891 where: short stacking energy: -213.998 Base-Backbone interact. energy: -0.811 local terms energy: -220.331200 where: bonds (distance) C4'-P energy: -37.116 bonds (distance) P-C4' energy: -40.560 flat angles C4'-P-C4' energy: -46.470 flat angles P-C4'-P energy: -35.304 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: 8 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -623.927943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.927943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.927943 (E_RNA) where: Base-Base interactions energy: -409.158 where: short stacking energy: -189.840 Base-Backbone interact. energy: 0.257 local terms energy: -215.026895 where: bonds (distance) C4'-P energy: -40.925 bonds (distance) P-C4' energy: -43.943 flat angles C4'-P-C4' energy: -49.729 flat angles P-C4'-P energy: -31.096 tors. eta vs tors. theta energy: -49.334 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: 6, replica: 3 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -420.781153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.781153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.781153 (E_RNA) where: Base-Base interactions energy: -246.376 where: short stacking energy: -143.548 Base-Backbone interact. energy: 0.220 local terms energy: -174.624720 where: bonds (distance) C4'-P energy: -42.139 bonds (distance) P-C4' energy: -42.616 flat angles C4'-P-C4' energy: -39.706 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -27.973 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: 7, replica: 7 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -420.635486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.635486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.635486 (E_RNA) where: Base-Base interactions energy: -261.506 where: short stacking energy: -122.502 Base-Backbone interact. energy: -0.909 local terms energy: -158.221060 where: bonds (distance) C4'-P energy: -31.643 bonds (distance) P-C4' energy: -40.231 flat angles C4'-P-C4' energy: -35.378 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -27.840 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: 8, replica: 10 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -381.172513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.172513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.172513 (E_RNA) where: Base-Base interactions energy: -236.349 where: short stacking energy: -125.429 Base-Backbone interact. energy: 0.488 local terms energy: -145.310781 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -45.796 flat angles C4'-P-C4' energy: -37.691 flat angles P-C4'-P energy: -10.691 tors. eta vs tors. theta energy: -27.098 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: 9 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -241.617240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.617240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.617240 (E_RNA) where: Base-Base interactions energy: -104.571 where: short stacking energy: -91.649 Base-Backbone interact. energy: -1.734 local terms energy: -135.311984 where: bonds (distance) C4'-P energy: -36.747 bonds (distance) P-C4' energy: -40.504 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -1.635 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: 6 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -225.464434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.464434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.464434 (E_RNA) where: Base-Base interactions energy: -92.580 where: short stacking energy: -85.004 Base-Backbone interact. energy: 0.550 local terms energy: -133.433919 where: bonds (distance) C4'-P energy: -45.044 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -46.221 flat angles P-C4'-P energy: -8.165 tors. eta vs tors. theta energy: -1.961 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: 1, replica: 2 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -792.258121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.258121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.258121 (E_RNA) where: Base-Base interactions energy: -533.000 where: short stacking energy: -244.295 Base-Backbone interact. energy: -0.206 local terms energy: -259.052274 where: bonds (distance) C4'-P energy: -50.877 bonds (distance) P-C4' energy: -47.166 flat angles C4'-P-C4' energy: -53.103 flat angles P-C4'-P energy: -37.826 tors. eta vs tors. theta energy: -70.081 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: 2, replica: 4 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -748.078529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.078529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.078529 (E_RNA) where: Base-Base interactions energy: -498.571 where: short stacking energy: -238.707 Base-Backbone interact. energy: -0.176 local terms energy: -249.330953 where: bonds (distance) C4'-P energy: -43.731 bonds (distance) P-C4' energy: -49.148 flat angles C4'-P-C4' energy: -48.749 flat angles P-C4'-P energy: -36.582 tors. eta vs tors. theta energy: -71.121 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: 1 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -737.845136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.845136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.845136 (E_RNA) where: Base-Base interactions energy: -509.925 where: short stacking energy: -237.942 Base-Backbone interact. energy: -0.541 local terms energy: -227.378701 where: bonds (distance) C4'-P energy: -38.413 bonds (distance) P-C4' energy: -35.603 flat angles C4'-P-C4' energy: -51.228 flat angles P-C4'-P energy: -33.583 tors. eta vs tors. theta energy: -68.552 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: 4, replica: 5 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -663.554057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.554057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.554057 (E_RNA) where: Base-Base interactions energy: -441.763 where: short stacking energy: -197.219 Base-Backbone interact. energy: -2.225 local terms energy: -219.565545 where: bonds (distance) C4'-P energy: -47.346 bonds (distance) P-C4' energy: -41.169 flat angles C4'-P-C4' energy: -41.586 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -64.980 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: 5, replica: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -612.608384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.608384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.608384 (E_RNA) where: Base-Base interactions energy: -404.374 where: short stacking energy: -190.660 Base-Backbone interact. energy: -0.825 local terms energy: -207.410044 where: bonds (distance) C4'-P energy: -42.860 bonds (distance) P-C4' energy: -41.778 flat angles C4'-P-C4' energy: -49.679 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -49.873 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: 6, replica: 3 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -430.034230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.034230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.034230 (E_RNA) where: Base-Base interactions energy: -243.260 where: short stacking energy: -124.743 Base-Backbone interact. energy: -1.632 local terms energy: -185.142506 where: bonds (distance) C4'-P energy: -41.185 bonds (distance) P-C4' energy: -40.380 flat angles C4'-P-C4' energy: -40.989 flat angles P-C4'-P energy: -37.799 tors. eta vs tors. theta energy: -24.790 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: 7 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -467.274513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.274513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.274513 (E_RNA) where: Base-Base interactions energy: -287.150 where: short stacking energy: -131.401 Base-Backbone interact. energy: -1.043 local terms energy: -179.082033 where: bonds (distance) C4'-P energy: -38.807 bonds (distance) P-C4' energy: -44.800 flat angles C4'-P-C4' energy: -41.050 flat angles P-C4'-P energy: -16.246 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: 10 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -394.376249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.376249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.376249 (E_RNA) where: Base-Base interactions energy: -233.680 where: short stacking energy: -117.900 Base-Backbone interact. energy: -1.340 local terms energy: -159.356636 where: bonds (distance) C4'-P energy: -37.752 bonds (distance) P-C4' energy: -41.464 flat angles C4'-P-C4' energy: -34.476 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -27.155 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: 9 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -218.974930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.974930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.974930 (E_RNA) where: Base-Base interactions energy: -86.813 where: short stacking energy: -79.294 Base-Backbone interact. energy: -0.672 local terms energy: -131.489572 where: bonds (distance) C4'-P energy: -30.020 bonds (distance) P-C4' energy: -35.651 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -7.413 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: 10, replica: 6 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -213.662453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.662453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.662453 (E_RNA) where: Base-Base interactions energy: -88.930 where: short stacking energy: -77.739 Base-Backbone interact. energy: -0.064 local terms energy: -124.668728 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -40.150 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -23.330 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: 2 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -784.203534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.203534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.203534 (E_RNA) where: Base-Base interactions energy: -528.278 where: short stacking energy: -242.595 Base-Backbone interact. energy: -0.973 local terms energy: -254.952603 where: bonds (distance) C4'-P energy: -42.546 bonds (distance) P-C4' energy: -49.314 flat angles C4'-P-C4' energy: -51.183 flat angles P-C4'-P energy: -39.826 tors. eta vs tors. theta energy: -72.084 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: 4 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -733.652126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.652126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.652126 (E_RNA) where: Base-Base interactions energy: -487.357 where: short stacking energy: -231.662 Base-Backbone interact. energy: -2.062 local terms energy: -244.233102 where: bonds (distance) C4'-P energy: -44.689 bonds (distance) P-C4' energy: -47.560 flat angles C4'-P-C4' energy: -50.998 flat angles P-C4'-P energy: -34.064 tors. eta vs tors. theta energy: -66.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -739.325369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.325369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.325369 (E_RNA) where: Base-Base interactions energy: -505.081 where: short stacking energy: -226.275 Base-Backbone interact. energy: -0.094 local terms energy: -234.149980 where: bonds (distance) C4'-P energy: -43.401 bonds (distance) P-C4' energy: -38.447 flat angles C4'-P-C4' energy: -50.651 flat angles P-C4'-P energy: -34.413 tors. eta vs tors. theta energy: -67.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -668.911196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.911196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.911196 (E_RNA) where: Base-Base interactions energy: -462.766 where: short stacking energy: -206.072 Base-Backbone interact. energy: -0.420 local terms energy: -205.724274 where: bonds (distance) C4'-P energy: -41.207 bonds (distance) P-C4' energy: -41.348 flat angles C4'-P-C4' energy: -47.796 flat angles P-C4'-P energy: -18.825 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: 5, replica: 8 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -587.008714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.008714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.008714 (E_RNA) where: Base-Base interactions energy: -397.554 where: short stacking energy: -193.012 Base-Backbone interact. energy: -1.109 local terms energy: -188.345207 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -46.873 flat angles C4'-P-C4' energy: -38.958 flat angles P-C4'-P energy: -30.670 tors. eta vs tors. theta energy: -49.077 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: 6, replica: 7 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -483.095539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.095539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.095539 (E_RNA) where: Base-Base interactions energy: -317.814 where: short stacking energy: -151.878 Base-Backbone interact. energy: -0.576 local terms energy: -164.705809 where: bonds (distance) C4'-P energy: -29.962 bonds (distance) P-C4' energy: -33.691 flat angles C4'-P-C4' energy: -41.954 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -37.269 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: 211 Temperature: 1.200000 Total energy: -450.093870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.093870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.093870 (E_RNA) where: Base-Base interactions energy: -279.438 where: short stacking energy: -135.942 Base-Backbone interact. energy: 0.074 local terms energy: -170.730279 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -39.827 flat angles C4'-P-C4' energy: -51.346 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -29.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -386.985581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.985581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.985581 (E_RNA) where: Base-Base interactions energy: -212.423 where: short stacking energy: -116.336 Base-Backbone interact. energy: -0.936 local terms energy: -173.626879 where: bonds (distance) C4'-P energy: -36.465 bonds (distance) P-C4' energy: -45.622 flat angles C4'-P-C4' energy: -42.959 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -22.484 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: 9, replica: 9 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -222.647669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.647669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.647669 (E_RNA) where: Base-Base interactions energy: -88.437 where: short stacking energy: -71.751 Base-Backbone interact. energy: -0.323 local terms energy: -133.887498 where: bonds (distance) C4'-P energy: -40.344 bonds (distance) P-C4' energy: -47.801 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: 5.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -207.293310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.293310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.293310 (E_RNA) where: Base-Base interactions energy: -87.915 where: short stacking energy: -74.228 Base-Backbone interact. energy: -0.131 local terms energy: -119.247429 where: bonds (distance) C4'-P energy: -40.432 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -36.935 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -2.832 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: 2 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -786.347004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.347004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.347004 (E_RNA) where: Base-Base interactions energy: -533.723 where: short stacking energy: -248.325 Base-Backbone interact. energy: -0.949 local terms energy: -251.675334 where: bonds (distance) C4'-P energy: -34.697 bonds (distance) P-C4' energy: -50.559 flat angles C4'-P-C4' energy: -53.559 flat angles P-C4'-P energy: -39.361 tors. eta vs tors. theta energy: -73.500 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: 4 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -722.759434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.759434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.759434 (E_RNA) where: Base-Base interactions energy: -479.293 where: short stacking energy: -223.504 Base-Backbone interact. energy: -0.256 local terms energy: -243.210517 where: bonds (distance) C4'-P energy: -42.080 bonds (distance) P-C4' energy: -51.549 flat angles C4'-P-C4' energy: -45.475 flat angles P-C4'-P energy: -39.306 tors. eta vs tors. theta energy: -64.801 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: 1 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -751.534415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.534415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.534415 (E_RNA) where: Base-Base interactions energy: -505.181 where: short stacking energy: -225.809 Base-Backbone interact. energy: -0.698 local terms energy: -245.656196 where: bonds (distance) C4'-P energy: -46.504 bonds (distance) P-C4' energy: -35.947 flat angles C4'-P-C4' energy: -56.439 flat angles P-C4'-P energy: -37.538 tors. eta vs tors. theta energy: -69.228 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: 5 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -659.332753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.332753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.332753 (E_RNA) where: Base-Base interactions energy: -443.467 where: short stacking energy: -208.539 Base-Backbone interact. energy: 1.657 local terms energy: -217.521956 where: bonds (distance) C4'-P energy: -39.301 bonds (distance) P-C4' energy: -47.883 flat angles C4'-P-C4' energy: -44.012 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -60.137 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: 8 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -594.168213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.168213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.168213 (E_RNA) where: Base-Base interactions energy: -392.093 where: short stacking energy: -178.602 Base-Backbone interact. energy: -0.537 local terms energy: -201.538943 where: bonds (distance) C4'-P energy: -34.319 bonds (distance) P-C4' energy: -51.164 flat angles C4'-P-C4' energy: -44.447 flat angles P-C4'-P energy: -26.508 tors. eta vs tors. theta energy: -45.102 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: 6, replica: 7 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -518.604404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.604404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.604404 (E_RNA) where: Base-Base interactions energy: -338.672 where: short stacking energy: -149.192 Base-Backbone interact. energy: -0.635 local terms energy: -179.297553 where: bonds (distance) C4'-P energy: -44.281 bonds (distance) P-C4' energy: -36.406 flat angles C4'-P-C4' energy: -38.029 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -37.306 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: 10 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -413.676848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.676848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.676848 (E_RNA) where: Base-Base interactions energy: -253.201 where: short stacking energy: -138.065 Base-Backbone interact. energy: 1.746 local terms energy: -162.221826 where: bonds (distance) C4'-P energy: -48.555 bonds (distance) P-C4' energy: -32.029 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: -37.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -364.332282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.332282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.332282 (E_RNA) where: Base-Base interactions energy: -216.571 where: short stacking energy: -103.664 Base-Backbone interact. energy: -0.718 local terms energy: -147.044245 where: bonds (distance) C4'-P energy: -34.399 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -47.035 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -19.420 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: 6 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -240.610152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.610152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.610152 (E_RNA) where: Base-Base interactions energy: -95.462 where: short stacking energy: -93.301 Base-Backbone interact. energy: -0.867 local terms energy: -144.280857 where: bonds (distance) C4'-P energy: -44.432 bonds (distance) P-C4' energy: -39.764 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -2.798 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: 9 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -238.317118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.317118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.317118 (E_RNA) where: Base-Base interactions energy: -111.542 where: short stacking energy: -67.277 Base-Backbone interact. energy: 2.268 local terms energy: -129.043489 where: bonds (distance) C4'-P energy: -46.149 bonds (distance) P-C4' energy: -41.601 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: 4.532 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: 1, replica: 2 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -789.123221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.123221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.123221 (E_RNA) where: Base-Base interactions energy: -537.506 where: short stacking energy: -248.556 Base-Backbone interact. energy: -0.757 local terms energy: -250.860073 where: bonds (distance) C4'-P energy: -42.259 bonds (distance) P-C4' energy: -47.381 flat angles C4'-P-C4' energy: -52.576 flat angles P-C4'-P energy: -36.128 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: 2, replica: 1 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -738.576960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.576960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.576960 (E_RNA) where: Base-Base interactions energy: -507.580 where: short stacking energy: -232.706 Base-Backbone interact. energy: -0.161 local terms energy: -230.836540 where: bonds (distance) C4'-P energy: -45.804 bonds (distance) P-C4' energy: -39.829 flat angles C4'-P-C4' energy: -43.798 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -74.500 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: 3, replica: 4 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -700.684683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.684683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.684683 (E_RNA) where: Base-Base interactions energy: -462.681 where: short stacking energy: -226.600 Base-Backbone interact. energy: -0.383 local terms energy: -237.621228 where: bonds (distance) C4'-P energy: -43.230 bonds (distance) P-C4' energy: -46.084 flat angles C4'-P-C4' energy: -50.931 flat angles P-C4'-P energy: -25.529 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: 4, replica: 5 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -654.586373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.586373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.586373 (E_RNA) where: Base-Base interactions energy: -428.935 where: short stacking energy: -195.696 Base-Backbone interact. energy: -2.025 local terms energy: -223.626980 where: bonds (distance) C4'-P energy: -45.953 bonds (distance) P-C4' energy: -33.347 flat angles C4'-P-C4' energy: -51.690 flat angles P-C4'-P energy: -31.859 tors. eta vs tors. theta energy: -60.778 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: 8 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -594.357854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.357854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.357854 (E_RNA) where: Base-Base interactions energy: -396.667 where: short stacking energy: -171.161 Base-Backbone interact. energy: 1.119 local terms energy: -198.809694 where: bonds (distance) C4'-P energy: -45.170 bonds (distance) P-C4' energy: -47.932 flat angles C4'-P-C4' energy: -38.958 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -41.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -512.254388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.254388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.254388 (E_RNA) where: Base-Base interactions energy: -329.314 where: short stacking energy: -151.354 Base-Backbone interact. energy: -2.324 local terms energy: -180.617171 where: bonds (distance) C4'-P energy: -46.862 bonds (distance) P-C4' energy: -40.321 flat angles C4'-P-C4' energy: -38.806 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -31.167 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: 10 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -426.482499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.482499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.482499 (E_RNA) where: Base-Base interactions energy: -253.643 where: short stacking energy: -137.693 Base-Backbone interact. energy: 1.408 local terms energy: -174.247579 where: bonds (distance) C4'-P energy: -43.064 bonds (distance) P-C4' energy: -34.579 flat angles C4'-P-C4' energy: -36.317 flat angles P-C4'-P energy: -30.533 tors. eta vs tors. theta energy: -29.755 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: 8, replica: 3 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -401.271947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.271947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.271947 (E_RNA) where: Base-Base interactions energy: -233.932 where: short stacking energy: -122.687 Base-Backbone interact. energy: -2.045 local terms energy: -165.294352 where: bonds (distance) C4'-P energy: -38.963 bonds (distance) P-C4' energy: -40.246 flat angles C4'-P-C4' energy: -38.263 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -23.536 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: 6 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -209.898939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.898939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.898939 (E_RNA) where: Base-Base interactions energy: -73.507 where: short stacking energy: -71.932 Base-Backbone interact. energy: -1.334 local terms energy: -135.057949 where: bonds (distance) C4'-P energy: -36.238 bonds (distance) P-C4' energy: -36.347 flat angles C4'-P-C4' energy: -39.207 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -0.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -238.950370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.950370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.950370 (E_RNA) where: Base-Base interactions energy: -116.943 where: short stacking energy: -99.329 Base-Backbone interact. energy: -2.215 local terms energy: -119.792062 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -13.220 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: 2 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -790.780645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.780645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.780645 (E_RNA) where: Base-Base interactions energy: -551.075 where: short stacking energy: -248.530 Base-Backbone interact. energy: 3.230 local terms energy: -242.935846 where: bonds (distance) C4'-P energy: -41.511 bonds (distance) P-C4' energy: -44.697 flat angles C4'-P-C4' energy: -49.057 flat angles P-C4'-P energy: -32.875 tors. eta vs tors. theta energy: -74.795 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: 2, replica: 1 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -749.631165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.631165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.631165 (E_RNA) where: Base-Base interactions energy: -517.102 where: short stacking energy: -231.171 Base-Backbone interact. energy: -0.199 local terms energy: -232.330380 where: bonds (distance) C4'-P energy: -39.821 bonds (distance) P-C4' energy: -39.733 flat angles C4'-P-C4' energy: -45.235 flat angles P-C4'-P energy: -39.362 tors. eta vs tors. theta energy: -68.179 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: 4 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -724.482696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.482696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.482696 (E_RNA) where: Base-Base interactions energy: -483.654 where: short stacking energy: -241.090 Base-Backbone interact. energy: -1.241 local terms energy: -239.588046 where: bonds (distance) C4'-P energy: -43.139 bonds (distance) P-C4' energy: -44.341 flat angles C4'-P-C4' energy: -52.145 flat angles P-C4'-P energy: -29.399 tors. eta vs tors. theta energy: -70.564 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: 4, replica: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -676.416609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.416609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.416609 (E_RNA) where: Base-Base interactions energy: -449.221 where: short stacking energy: -206.388 Base-Backbone interact. energy: -2.253 local terms energy: -224.942833 where: bonds (distance) C4'-P energy: -40.834 bonds (distance) P-C4' energy: -44.587 flat angles C4'-P-C4' energy: -49.139 flat angles P-C4'-P energy: -30.967 tors. eta vs tors. theta energy: -59.415 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: 214 Temperature: 1.100000 Total energy: -601.381700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.381700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.381700 (E_RNA) where: Base-Base interactions energy: -399.984 where: short stacking energy: -186.032 Base-Backbone interact. energy: -1.316 local terms energy: -200.082030 where: bonds (distance) C4'-P energy: -35.872 bonds (distance) P-C4' energy: -37.143 flat angles C4'-P-C4' energy: -42.661 flat angles P-C4'-P energy: -34.047 tors. eta vs tors. theta energy: -50.359 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: 6, replica: 7 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -487.047181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.047181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.047181 (E_RNA) where: Base-Base interactions energy: -302.252 where: short stacking energy: -145.945 Base-Backbone interact. energy: -1.853 local terms energy: -182.941687 where: bonds (distance) C4'-P energy: -33.569 bonds (distance) P-C4' energy: -47.694 flat angles C4'-P-C4' energy: -38.297 flat angles P-C4'-P energy: -30.170 tors. eta vs tors. theta energy: -33.211 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: 7, replica: 10 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -415.031910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.031910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.031910 (E_RNA) where: Base-Base interactions energy: -253.519 where: short stacking energy: -140.981 Base-Backbone interact. energy: -1.511 local terms energy: -160.002664 where: bonds (distance) C4'-P energy: -36.149 bonds (distance) P-C4' energy: -41.531 flat angles C4'-P-C4' energy: -37.524 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -19.603 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: 3 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -389.590495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.590495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.590495 (E_RNA) where: Base-Base interactions energy: -230.022 where: short stacking energy: -119.236 Base-Backbone interact. energy: 0.661 local terms energy: -160.229535 where: bonds (distance) C4'-P energy: -39.807 bonds (distance) P-C4' energy: -37.974 flat angles C4'-P-C4' energy: -42.993 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -13.971 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: 9 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -216.073061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.073061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.073061 (E_RNA) where: Base-Base interactions energy: -81.806 where: short stacking energy: -61.535 Base-Backbone interact. energy: -0.744 local terms energy: -133.523782 where: bonds (distance) C4'-P energy: -31.402 bonds (distance) P-C4' energy: -43.889 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -3.060 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: 6 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -223.912088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.912088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.912088 (E_RNA) where: Base-Base interactions energy: -93.134 where: short stacking energy: -65.297 Base-Backbone interact. energy: 1.445 local terms energy: -132.223134 where: bonds (distance) C4'-P energy: -30.873 bonds (distance) P-C4' energy: -47.252 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: 5.291 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: 2 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -789.997577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.997577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.997577 (E_RNA) where: Base-Base interactions energy: -527.094 where: short stacking energy: -233.703 Base-Backbone interact. energy: -3.136 local terms energy: -259.768084 where: bonds (distance) C4'-P energy: -44.324 bonds (distance) P-C4' energy: -49.567 flat angles C4'-P-C4' energy: -50.827 flat angles P-C4'-P energy: -37.764 tors. eta vs tors. theta energy: -77.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -760.119076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.119076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.119076 (E_RNA) where: Base-Base interactions energy: -512.862 where: short stacking energy: -257.434 Base-Backbone interact. energy: -0.125 local terms energy: -247.131733 where: bonds (distance) C4'-P energy: -43.611 bonds (distance) P-C4' energy: -50.023 flat angles C4'-P-C4' energy: -49.621 flat angles P-C4'-P energy: -29.232 tors. eta vs tors. theta energy: -74.645 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: 3, replica: 1 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -745.811177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.811177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.811177 (E_RNA) where: Base-Base interactions energy: -500.349 where: short stacking energy: -236.186 Base-Backbone interact. energy: -0.893 local terms energy: -244.570045 where: bonds (distance) C4'-P energy: -42.762 bonds (distance) P-C4' energy: -46.976 flat angles C4'-P-C4' energy: -49.024 flat angles P-C4'-P energy: -35.497 tors. eta vs tors. theta energy: -70.312 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: 4, replica: 5 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -665.236087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.236087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.236087 (E_RNA) where: Base-Base interactions energy: -434.335 where: short stacking energy: -203.669 Base-Backbone interact. energy: -2.085 local terms energy: -228.815712 where: bonds (distance) C4'-P energy: -45.466 bonds (distance) P-C4' energy: -38.245 flat angles C4'-P-C4' energy: -48.854 flat angles P-C4'-P energy: -32.176 tors. eta vs tors. theta energy: -64.075 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: 5, replica: 8 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -601.745372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.745372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.745372 (E_RNA) where: Base-Base interactions energy: -394.907 where: short stacking energy: -195.175 Base-Backbone interact. energy: 0.435 local terms energy: -207.273473 where: bonds (distance) C4'-P energy: -32.619 bonds (distance) P-C4' energy: -43.232 flat angles C4'-P-C4' energy: -50.379 flat angles P-C4'-P energy: -28.817 tors. eta vs tors. theta energy: -52.226 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: 6, replica: 7 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -495.116002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.116002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.116002 (E_RNA) where: Base-Base interactions energy: -311.377 where: short stacking energy: -147.257 Base-Backbone interact. energy: -0.407 local terms energy: -183.331734 where: bonds (distance) C4'-P energy: -43.898 bonds (distance) P-C4' energy: -32.282 flat angles C4'-P-C4' energy: -44.401 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -37.442 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: 7, replica: 10 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -409.627643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.627643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.627643 (E_RNA) where: Base-Base interactions energy: -233.530 where: short stacking energy: -145.513 Base-Backbone interact. energy: -0.784 local terms energy: -175.313645 where: bonds (distance) C4'-P energy: -45.685 bonds (distance) P-C4' energy: -39.194 flat angles C4'-P-C4' energy: -41.828 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -27.621 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: 3 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -405.226712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.226712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.226712 (E_RNA) where: Base-Base interactions energy: -253.611 where: short stacking energy: -120.517 Base-Backbone interact. energy: 0.947 local terms energy: -152.562967 where: bonds (distance) C4'-P energy: -33.954 bonds (distance) P-C4' energy: -40.266 flat angles C4'-P-C4' energy: -38.802 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -18.066 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: 9 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -239.417083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.417083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.417083 (E_RNA) where: Base-Base interactions energy: -85.708 where: short stacking energy: -83.448 Base-Backbone interact. energy: -0.450 local terms energy: -153.259290 where: bonds (distance) C4'-P energy: -36.389 bonds (distance) P-C4' energy: -40.751 flat angles C4'-P-C4' energy: -40.226 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -18.733 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: 10, replica: 6 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -194.344078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.344078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.344078 (E_RNA) where: Base-Base interactions energy: -71.568 where: short stacking energy: -68.698 Base-Backbone interact. energy: -1.847 local terms energy: -120.929311 where: bonds (distance) C4'-P energy: -32.247 bonds (distance) P-C4' energy: -45.132 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: 6.338 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: 1, replica: 2 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -781.633962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.633962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.633962 (E_RNA) where: Base-Base interactions energy: -530.400 where: short stacking energy: -234.452 Base-Backbone interact. energy: -0.876 local terms energy: -250.357900 where: bonds (distance) C4'-P energy: -45.978 bonds (distance) P-C4' energy: -46.605 flat angles C4'-P-C4' energy: -50.750 flat angles P-C4'-P energy: -38.785 tors. eta vs tors. theta energy: -68.241 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: 4 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -732.581668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.581668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.581668 (E_RNA) where: Base-Base interactions energy: -492.719 where: short stacking energy: -245.285 Base-Backbone interact. energy: 1.898 local terms energy: -241.760378 where: bonds (distance) C4'-P energy: -45.689 bonds (distance) P-C4' energy: -46.948 flat angles C4'-P-C4' energy: -49.535 flat angles P-C4'-P energy: -32.194 tors. eta vs tors. theta energy: -67.395 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: 1 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -722.076202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.076202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.076202 (E_RNA) where: Base-Base interactions energy: -495.024 where: short stacking energy: -217.254 Base-Backbone interact. energy: -0.227 local terms energy: -226.825416 where: bonds (distance) C4'-P energy: -41.913 bonds (distance) P-C4' energy: -43.098 flat angles C4'-P-C4' energy: -48.793 flat angles P-C4'-P energy: -33.087 tors. eta vs tors. theta energy: -59.933 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: 5 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -670.327756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.327756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.327756 (E_RNA) where: Base-Base interactions energy: -446.960 where: short stacking energy: -205.065 Base-Backbone interact. energy: -0.124 local terms energy: -223.243760 where: bonds (distance) C4'-P energy: -41.717 bonds (distance) P-C4' energy: -45.374 flat angles C4'-P-C4' energy: -44.296 flat angles P-C4'-P energy: -36.569 tors. eta vs tors. theta energy: -55.288 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: 5, replica: 8 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -602.926715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.926715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.926715 (E_RNA) where: Base-Base interactions energy: -402.487 where: short stacking energy: -184.600 Base-Backbone interact. energy: -1.526 local terms energy: -198.914436 where: bonds (distance) C4'-P energy: -35.234 bonds (distance) P-C4' energy: -43.303 flat angles C4'-P-C4' energy: -44.926 flat angles P-C4'-P energy: -29.488 tors. eta vs tors. theta energy: -45.963 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: 7 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -485.985637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.985637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.985637 (E_RNA) where: Base-Base interactions energy: -299.845 where: short stacking energy: -149.102 Base-Backbone interact. energy: -1.300 local terms energy: -184.840471 where: bonds (distance) C4'-P energy: -42.637 bonds (distance) P-C4' energy: -34.650 flat angles C4'-P-C4' energy: -43.279 flat angles P-C4'-P energy: -31.990 tors. eta vs tors. theta energy: -32.284 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: 7, replica: 3 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -417.786020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.786020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.786020 (E_RNA) where: Base-Base interactions energy: -252.894 where: short stacking energy: -138.306 Base-Backbone interact. energy: -0.620 local terms energy: -164.272142 where: bonds (distance) C4'-P energy: -42.385 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -32.557 tors. eta vs tors. theta energy: -29.245 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: 8, replica: 10 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -373.684449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.684449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.684449 (E_RNA) where: Base-Base interactions energy: -206.761 where: short stacking energy: -106.925 Base-Backbone interact. energy: -0.410 local terms energy: -166.513104 where: bonds (distance) C4'-P energy: -36.104 bonds (distance) P-C4' energy: -41.632 flat angles C4'-P-C4' energy: -44.050 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -19.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -214.495644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.495644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.495644 (E_RNA) where: Base-Base interactions energy: -90.124 where: short stacking energy: -67.473 Base-Backbone interact. energy: -0.824 local terms energy: -123.547097 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -35.361 flat angles C4'-P-C4' energy: -36.434 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: 2.974 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: 9 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -201.556538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.556538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.556538 (E_RNA) where: Base-Base interactions energy: -78.959 where: short stacking energy: -59.436 Base-Backbone interact. energy: -0.123 local terms energy: -122.474043 where: bonds (distance) C4'-P energy: -41.125 bonds (distance) P-C4' energy: -38.135 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: 8.313 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: 2 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -781.905455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.905455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.905455 (E_RNA) where: Base-Base interactions energy: -526.981 where: short stacking energy: -240.140 Base-Backbone interact. energy: -0.279 local terms energy: -254.645193 where: bonds (distance) C4'-P energy: -43.618 bonds (distance) P-C4' energy: -46.828 flat angles C4'-P-C4' energy: -53.362 flat angles P-C4'-P energy: -41.491 tors. eta vs tors. theta energy: -69.346 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: 2, replica: 4 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -737.778154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.778154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.778154 (E_RNA) where: Base-Base interactions energy: -481.064 where: short stacking energy: -241.060 Base-Backbone interact. energy: -2.099 local terms energy: -254.614885 where: bonds (distance) C4'-P energy: -46.150 bonds (distance) P-C4' energy: -40.415 flat angles C4'-P-C4' energy: -58.554 flat angles P-C4'-P energy: -33.676 tors. eta vs tors. theta energy: -75.820 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: 217 Temperature: 1.000000 Total energy: -745.875981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.875981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.875981 (E_RNA) where: Base-Base interactions energy: -503.460 where: short stacking energy: -234.297 Base-Backbone interact. energy: -0.040 local terms energy: -242.375177 where: bonds (distance) C4'-P energy: -40.379 bonds (distance) P-C4' energy: -52.360 flat angles C4'-P-C4' energy: -47.828 flat angles P-C4'-P energy: -30.553 tors. eta vs tors. theta energy: -71.256 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: 4, replica: 8 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -644.631845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.631845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.631845 (E_RNA) where: Base-Base interactions energy: -433.725 where: short stacking energy: -205.362 Base-Backbone interact. energy: -1.052 local terms energy: -209.855786 where: bonds (distance) C4'-P energy: -33.248 bonds (distance) P-C4' energy: -36.765 flat angles C4'-P-C4' energy: -46.375 flat angles P-C4'-P energy: -35.107 tors. eta vs tors. theta energy: -58.361 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: 5, replica: 5 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -647.207838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.207838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.207838 (E_RNA) where: Base-Base interactions energy: -431.007 where: short stacking energy: -194.294 Base-Backbone interact. energy: -2.707 local terms energy: -213.493078 where: bonds (distance) C4'-P energy: -44.297 bonds (distance) P-C4' energy: -43.264 flat angles C4'-P-C4' energy: -43.696 flat angles P-C4'-P energy: -34.848 tors. eta vs tors. theta energy: -47.389 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: 6, replica: 7 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -511.759845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.759845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.759845 (E_RNA) where: Base-Base interactions energy: -329.796 where: short stacking energy: -154.360 Base-Backbone interact. energy: -3.011 local terms energy: -178.953389 where: bonds (distance) C4'-P energy: -30.278 bonds (distance) P-C4' energy: -45.408 flat angles C4'-P-C4' energy: -36.757 flat angles P-C4'-P energy: -32.617 tors. eta vs tors. theta energy: -33.893 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: 217 Temperature: 1.200000 Total energy: -416.342076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.342076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.342076 (E_RNA) where: Base-Base interactions energy: -238.276 where: short stacking energy: -126.706 Base-Backbone interact. energy: -0.793 local terms energy: -177.272447 where: bonds (distance) C4'-P energy: -45.131 bonds (distance) P-C4' energy: -34.752 flat angles C4'-P-C4' energy: -38.092 flat angles P-C4'-P energy: -31.398 tors. eta vs tors. theta energy: -27.900 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: 8, replica: 10 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -373.878956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.878956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.878956 (E_RNA) where: Base-Base interactions energy: -205.858 where: short stacking energy: -112.871 Base-Backbone interact. energy: -0.665 local terms energy: -167.355760 where: bonds (distance) C4'-P energy: -35.286 bonds (distance) P-C4' energy: -38.527 flat angles C4'-P-C4' energy: -45.938 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -21.803 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: 9, replica: 6 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -265.468388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.468388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.468388 (E_RNA) where: Base-Base interactions energy: -128.793 where: short stacking energy: -95.473 Base-Backbone interact. energy: -1.024 local terms energy: -135.651418 where: bonds (distance) C4'-P energy: -35.199 bonds (distance) P-C4' energy: -37.336 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -16.405 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: 10, replica: 9 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -206.694055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.694055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.694055 (E_RNA) where: Base-Base interactions energy: -63.174 where: short stacking energy: -61.330 Base-Backbone interact. energy: 0.422 local terms energy: -143.942658 where: bonds (distance) C4'-P energy: -36.390 bonds (distance) P-C4' energy: -44.327 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -27.961 tors. eta vs tors. theta energy: -1.786 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: 1, replica: 2 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -788.435155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.435155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.435155 (E_RNA) where: Base-Base interactions energy: -533.173 where: short stacking energy: -248.976 Base-Backbone interact. energy: -0.049 local terms energy: -255.213234 where: bonds (distance) C4'-P energy: -40.617 bonds (distance) P-C4' energy: -46.221 flat angles C4'-P-C4' energy: -53.832 flat angles P-C4'-P energy: -39.163 tors. eta vs tors. theta energy: -75.379 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: 4 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -727.419875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.419875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.419875 (E_RNA) where: Base-Base interactions energy: -484.647 where: short stacking energy: -227.184 Base-Backbone interact. energy: -1.072 local terms energy: -241.701013 where: bonds (distance) C4'-P energy: -42.367 bonds (distance) P-C4' energy: -50.631 flat angles C4'-P-C4' energy: -48.846 flat angles P-C4'-P energy: -32.350 tors. eta vs tors. theta energy: -67.506 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: 3, replica: 1 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -745.234872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.234872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.234872 (E_RNA) where: Base-Base interactions energy: -491.391 where: short stacking energy: -224.884 Base-Backbone interact. energy: -1.304 local terms energy: -252.540040 where: bonds (distance) C4'-P energy: -42.563 bonds (distance) P-C4' energy: -49.710 flat angles C4'-P-C4' energy: -53.341 flat angles P-C4'-P energy: -36.323 tors. eta vs tors. theta energy: -70.604 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: 218 Temperature: 1.050000 Total energy: -655.516196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.516196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.516196 (E_RNA) where: Base-Base interactions energy: -434.404 where: short stacking energy: -197.624 Base-Backbone interact. energy: -2.232 local terms energy: -218.880341 where: bonds (distance) C4'-P energy: -39.792 bonds (distance) P-C4' energy: -44.457 flat angles C4'-P-C4' energy: -48.149 flat angles P-C4'-P energy: -33.106 tors. eta vs tors. theta energy: -53.376 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: 5, replica: 5 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -656.339593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.339593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.339593 (E_RNA) where: Base-Base interactions energy: -445.354 where: short stacking energy: -222.840 Base-Backbone interact. energy: -0.883 local terms energy: -210.102828 where: bonds (distance) C4'-P energy: -34.102 bonds (distance) P-C4' energy: -33.525 flat angles C4'-P-C4' energy: -46.197 flat angles P-C4'-P energy: -32.305 tors. eta vs tors. theta energy: -63.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -507.768470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.768470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.768470 (E_RNA) where: Base-Base interactions energy: -316.631 where: short stacking energy: -163.633 Base-Backbone interact. energy: -0.443 local terms energy: -190.694551 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -46.948 flat angles C4'-P-C4' energy: -53.365 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -37.736 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: 7, replica: 10 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -407.318069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.318069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.318069 (E_RNA) where: Base-Base interactions energy: -241.247 where: short stacking energy: -120.469 Base-Backbone interact. energy: -0.647 local terms energy: -165.423792 where: bonds (distance) C4'-P energy: -45.255 bonds (distance) P-C4' energy: -47.653 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -14.724 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: 3 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -427.746545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.746545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.746545 (E_RNA) where: Base-Base interactions energy: -260.913 where: short stacking energy: -134.942 Base-Backbone interact. energy: 0.271 local terms energy: -167.104361 where: bonds (distance) C4'-P energy: -37.111 bonds (distance) P-C4' energy: -40.149 flat angles C4'-P-C4' energy: -44.858 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -21.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -284.397624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.397624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.397624 (E_RNA) where: Base-Base interactions energy: -127.537 where: short stacking energy: -74.794 Base-Backbone interact. energy: -0.692 local terms energy: -156.168436 where: bonds (distance) C4'-P energy: -40.355 bonds (distance) P-C4' energy: -39.879 flat angles C4'-P-C4' energy: -44.764 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -10.731 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: 10, replica: 9 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -209.319473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.319473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.319473 (E_RNA) where: Base-Base interactions energy: -74.887 where: short stacking energy: -68.081 Base-Backbone interact. energy: 1.229 local terms energy: -135.661859 where: bonds (distance) C4'-P energy: -42.699 bonds (distance) P-C4' energy: -42.344 flat angles C4'-P-C4' energy: -37.939 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: 0.892 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: 1, replica: 2 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -770.036048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.036048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.036048 (E_RNA) where: Base-Base interactions energy: -532.318 where: short stacking energy: -248.984 Base-Backbone interact. energy: -1.656 local terms energy: -236.062789 where: bonds (distance) C4'-P energy: -44.334 bonds (distance) P-C4' energy: -40.813 flat angles C4'-P-C4' energy: -47.423 flat angles P-C4'-P energy: -33.707 tors. eta vs tors. theta energy: -69.786 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: 2, replica: 1 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -744.833684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.833684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.833684 (E_RNA) where: Base-Base interactions energy: -509.701 where: short stacking energy: -220.342 Base-Backbone interact. energy: -0.775 local terms energy: -234.357417 where: bonds (distance) C4'-P energy: -47.355 bonds (distance) P-C4' energy: -42.016 flat angles C4'-P-C4' energy: -52.871 flat angles P-C4'-P energy: -31.373 tors. eta vs tors. theta energy: -60.744 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: 4 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -717.357036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.357036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.357036 (E_RNA) where: Base-Base interactions energy: -487.374 where: short stacking energy: -222.105 Base-Backbone interact. energy: -1.751 local terms energy: -228.232392 where: bonds (distance) C4'-P energy: -40.073 bonds (distance) P-C4' energy: -33.892 flat angles C4'-P-C4' energy: -53.986 flat angles P-C4'-P energy: -33.416 tors. eta vs tors. theta energy: -66.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -715.511869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.511869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.511869 (E_RNA) where: Base-Base interactions energy: -478.796 where: short stacking energy: -221.435 Base-Backbone interact. energy: -0.321 local terms energy: -236.394692 where: bonds (distance) C4'-P energy: -39.898 bonds (distance) P-C4' energy: -45.797 flat angles C4'-P-C4' energy: -43.424 flat angles P-C4'-P energy: -34.962 tors. eta vs tors. theta energy: -72.312 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: 5, replica: 8 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -624.733947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.733947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.733947 (E_RNA) where: Base-Base interactions energy: -405.545 where: short stacking energy: -196.442 Base-Backbone interact. energy: -2.050 local terms energy: -217.139368 where: bonds (distance) C4'-P energy: -49.445 bonds (distance) P-C4' energy: -37.006 flat angles C4'-P-C4' energy: -43.069 flat angles P-C4'-P energy: -32.931 tors. eta vs tors. theta energy: -54.689 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: 6, replica: 7 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -504.179355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.179355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.179355 (E_RNA) where: Base-Base interactions energy: -321.621 where: short stacking energy: -160.769 Base-Backbone interact. energy: -1.277 local terms energy: -181.281687 where: bonds (distance) C4'-P energy: -41.529 bonds (distance) P-C4' energy: -35.300 flat angles C4'-P-C4' energy: -43.082 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -36.828 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: 10 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -461.867013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.867013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.867013 (E_RNA) where: Base-Base interactions energy: -275.476 where: short stacking energy: -146.229 Base-Backbone interact. energy: -0.509 local terms energy: -185.882345 where: bonds (distance) C4'-P energy: -44.985 bonds (distance) P-C4' energy: -43.630 flat angles C4'-P-C4' energy: -40.598 flat angles P-C4'-P energy: -29.752 tors. eta vs tors. theta energy: -26.918 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: 3 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -348.708433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.708433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.708433 (E_RNA) where: Base-Base interactions energy: -184.058 where: short stacking energy: -110.477 Base-Backbone interact. energy: -1.207 local terms energy: -163.444019 where: bonds (distance) C4'-P energy: -37.840 bonds (distance) P-C4' energy: -42.846 flat angles C4'-P-C4' energy: -40.579 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -15.967 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: 9, replica: 6 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -289.347851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.347851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.347851 (E_RNA) where: Base-Base interactions energy: -149.198 where: short stacking energy: -108.740 Base-Backbone interact. energy: 2.790 local terms energy: -142.939909 where: bonds (distance) C4'-P energy: -32.503 bonds (distance) P-C4' energy: -38.606 flat angles C4'-P-C4' energy: -36.522 flat angles P-C4'-P energy: -27.998 tors. eta vs tors. theta energy: -7.311 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: 9 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -208.160014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.160014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.160014 (E_RNA) where: Base-Base interactions energy: -92.253 where: short stacking energy: -50.836 Base-Backbone interact. energy: 2.554 local terms energy: -118.460936 where: bonds (distance) C4'-P energy: -38.737 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -38.252 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: 12.601 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: 2 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -776.686980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.686980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.686980 (E_RNA) where: Base-Base interactions energy: -512.436 where: short stacking energy: -218.951 Base-Backbone interact. energy: -0.311 local terms energy: -263.939659 where: bonds (distance) C4'-P energy: -46.491 bonds (distance) P-C4' energy: -52.440 flat angles C4'-P-C4' energy: -53.783 flat angles P-C4'-P energy: -39.397 tors. eta vs tors. theta energy: -71.829 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: 1 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -759.795041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.795041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.795041 (E_RNA) where: Base-Base interactions energy: -514.052 where: short stacking energy: -237.931 Base-Backbone interact. energy: -1.017 local terms energy: -244.725349 where: bonds (distance) C4'-P energy: -44.884 bonds (distance) P-C4' energy: -43.458 flat angles C4'-P-C4' energy: -50.054 flat angles P-C4'-P energy: -36.442 tors. eta vs tors. theta energy: -69.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -737.776946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.776946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.776946 (E_RNA) where: Base-Base interactions energy: -511.776 where: short stacking energy: -245.812 Base-Backbone interact. energy: 0.880 local terms energy: -226.880333 where: bonds (distance) C4'-P energy: -37.448 bonds (distance) P-C4' energy: -37.548 flat angles C4'-P-C4' energy: -52.046 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -73.708 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: 4 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -674.901928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.901928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.901928 (E_RNA) where: Base-Base interactions energy: -456.072 where: short stacking energy: -221.760 Base-Backbone interact. energy: -0.202 local terms energy: -218.627720 where: bonds (distance) C4'-P energy: -38.865 bonds (distance) P-C4' energy: -37.149 flat angles C4'-P-C4' energy: -46.081 flat angles P-C4'-P energy: -32.060 tors. eta vs tors. theta energy: -64.472 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: 220 Temperature: 1.100000 Total energy: -622.665992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.665992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.665992 (E_RNA) where: Base-Base interactions energy: -410.014 where: short stacking energy: -199.761 Base-Backbone interact. energy: -2.363 local terms energy: -210.288350 where: bonds (distance) C4'-P energy: -34.199 bonds (distance) P-C4' energy: -43.434 flat angles C4'-P-C4' energy: -48.047 flat angles P-C4'-P energy: -26.324 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: 6, replica: 7 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -489.082109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.082109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.082109 (E_RNA) where: Base-Base interactions energy: -295.352 where: short stacking energy: -122.373 Base-Backbone interact. energy: -0.770 local terms energy: -192.959248 where: bonds (distance) C4'-P energy: -47.575 bonds (distance) P-C4' energy: -43.114 flat angles C4'-P-C4' energy: -39.209 flat angles P-C4'-P energy: -31.597 tors. eta vs tors. theta energy: -31.464 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: 10 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -440.489392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.489392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.489392 (E_RNA) where: Base-Base interactions energy: -262.892 where: short stacking energy: -133.543 Base-Backbone interact. energy: -0.229 local terms energy: -177.369164 where: bonds (distance) C4'-P energy: -35.049 bonds (distance) P-C4' energy: -41.605 flat angles C4'-P-C4' energy: -42.160 flat angles P-C4'-P energy: -32.274 tors. eta vs tors. theta energy: -26.282 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: 3 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -329.326052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.326052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.326052 (E_RNA) where: Base-Base interactions energy: -162.979 where: short stacking energy: -90.447 Base-Backbone interact. energy: 1.387 local terms energy: -167.733229 where: bonds (distance) C4'-P energy: -40.168 bonds (distance) P-C4' energy: -46.052 flat angles C4'-P-C4' energy: -41.991 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -15.047 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: 9, replica: 6 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -295.676890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.676890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.676890 (E_RNA) where: Base-Base interactions energy: -185.496 where: short stacking energy: -94.926 Base-Backbone interact. energy: 3.205 local terms energy: -113.385601 where: bonds (distance) C4'-P energy: -37.263 bonds (distance) P-C4' energy: -34.763 flat angles C4'-P-C4' energy: -17.227 flat angles P-C4'-P energy: -14.355 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: 10, replica: 9 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -263.547869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.547869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.547869 (E_RNA) where: Base-Base interactions energy: -134.228 where: short stacking energy: -82.385 Base-Backbone interact. energy: 0.964 local terms energy: -130.284469 where: bonds (distance) C4'-P energy: -38.722 bonds (distance) P-C4' energy: -35.918 flat angles C4'-P-C4' energy: -38.362 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -4.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -777.294861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.294861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.294861 (E_RNA) where: Base-Base interactions energy: -531.933 where: short stacking energy: -225.268 Base-Backbone interact. energy: -1.466 local terms energy: -243.896238 where: bonds (distance) C4'-P energy: -46.548 bonds (distance) P-C4' energy: -44.725 flat angles C4'-P-C4' energy: -47.292 flat angles P-C4'-P energy: -38.236 tors. eta vs tors. theta energy: -67.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -756.461117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.461117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.461117 (E_RNA) where: Base-Base interactions energy: -506.614 where: short stacking energy: -231.972 Base-Backbone interact. energy: -0.836 local terms energy: -249.010893 where: bonds (distance) C4'-P energy: -42.694 bonds (distance) P-C4' energy: -51.202 flat angles C4'-P-C4' energy: -48.102 flat angles P-C4'-P energy: -39.078 tors. eta vs tors. theta energy: -67.935 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: 5 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -737.243414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.243414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.243414 (E_RNA) where: Base-Base interactions energy: -506.575 where: short stacking energy: -225.804 Base-Backbone interact. energy: -0.740 local terms energy: -229.928557 where: bonds (distance) C4'-P energy: -39.919 bonds (distance) P-C4' energy: -37.884 flat angles C4'-P-C4' energy: -50.667 flat angles P-C4'-P energy: -33.766 tors. eta vs tors. theta energy: -67.692 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: 4, replica: 4 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -680.374837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.374837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.374837 (E_RNA) where: Base-Base interactions energy: -462.546 where: short stacking energy: -210.231 Base-Backbone interact. energy: -1.942 local terms energy: -215.887156 where: bonds (distance) C4'-P energy: -44.733 bonds (distance) P-C4' energy: -45.517 flat angles C4'-P-C4' energy: -43.934 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -55.698 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: 8 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -624.582564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.582564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.582564 (E_RNA) where: Base-Base interactions energy: -411.935 where: short stacking energy: -182.227 Base-Backbone interact. energy: -1.211 local terms energy: -211.437277 where: bonds (distance) C4'-P energy: -48.588 bonds (distance) P-C4' energy: -33.216 flat angles C4'-P-C4' energy: -43.834 flat angles P-C4'-P energy: -36.483 tors. eta vs tors. theta energy: -49.316 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: 10 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -463.007859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.007859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.007859 (E_RNA) where: Base-Base interactions energy: -296.581 where: short stacking energy: -141.415 Base-Backbone interact. energy: -0.314 local terms energy: -166.112761 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -41.241 flat angles C4'-P-C4' energy: -43.693 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -30.123 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: 7 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -417.797119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.797119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.797119 (E_RNA) where: Base-Base interactions energy: -252.575 where: short stacking energy: -118.766 Base-Backbone interact. energy: -1.709 local terms energy: -163.513263 where: bonds (distance) C4'-P energy: -44.921 bonds (distance) P-C4' energy: -43.079 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -18.267 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: 8, replica: 6 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -307.128995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.128995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.128995 (E_RNA) where: Base-Base interactions energy: -159.878 where: short stacking energy: -106.436 Base-Backbone interact. energy: 0.082 local terms energy: -147.332989 where: bonds (distance) C4'-P energy: -31.337 bonds (distance) P-C4' energy: -40.660 flat angles C4'-P-C4' energy: -36.999 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -16.832 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: 3 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -288.235260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.235260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.235260 (E_RNA) where: Base-Base interactions energy: -143.162 where: short stacking energy: -78.198 Base-Backbone interact. energy: -1.104 local terms energy: -143.969157 where: bonds (distance) C4'-P energy: -44.932 bonds (distance) P-C4' energy: -39.205 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -11.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -268.456243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.456243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.456243 (E_RNA) where: Base-Base interactions energy: -120.208 where: short stacking energy: -79.942 Base-Backbone interact. energy: 1.576 local terms energy: -149.823630 where: bonds (distance) C4'-P energy: -37.488 bonds (distance) P-C4' energy: -38.542 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -15.968 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: 1, replica: 1 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -774.361910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.361910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.361910 (E_RNA) where: Base-Base interactions energy: -527.255 where: short stacking energy: -245.405 Base-Backbone interact. energy: 0.299 local terms energy: -247.405635 where: bonds (distance) C4'-P energy: -44.251 bonds (distance) P-C4' energy: -36.885 flat angles C4'-P-C4' energy: -56.041 flat angles P-C4'-P energy: -36.717 tors. eta vs tors. theta energy: -73.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -781.488503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.488503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.488503 (E_RNA) where: Base-Base interactions energy: -530.578 where: short stacking energy: -231.765 Base-Backbone interact. energy: -1.420 local terms energy: -249.490115 where: bonds (distance) C4'-P energy: -42.775 bonds (distance) P-C4' energy: -43.318 flat angles C4'-P-C4' energy: -54.030 flat angles P-C4'-P energy: -37.753 tors. eta vs tors. theta energy: -71.614 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: 5 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -729.173351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.173351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.173351 (E_RNA) where: Base-Base interactions energy: -487.876 where: short stacking energy: -234.841 Base-Backbone interact. energy: 0.498 local terms energy: -241.795151 where: bonds (distance) C4'-P energy: -37.413 bonds (distance) P-C4' energy: -47.758 flat angles C4'-P-C4' energy: -48.945 flat angles P-C4'-P energy: -41.382 tors. eta vs tors. theta energy: -66.296 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: 4, replica: 4 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -652.647327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.647327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.647327 (E_RNA) where: Base-Base interactions energy: -436.759 where: short stacking energy: -209.953 Base-Backbone interact. energy: -1.084 local terms energy: -214.804826 where: bonds (distance) C4'-P energy: -36.749 bonds (distance) P-C4' energy: -44.337 flat angles C4'-P-C4' energy: -40.770 flat angles P-C4'-P energy: -35.900 tors. eta vs tors. theta energy: -57.048 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: 5, replica: 8 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -627.850695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.850695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.850695 (E_RNA) where: Base-Base interactions energy: -421.001 where: short stacking energy: -207.131 Base-Backbone interact. energy: -0.167 local terms energy: -206.682718 where: bonds (distance) C4'-P energy: -30.742 bonds (distance) P-C4' energy: -46.841 flat angles C4'-P-C4' energy: -38.837 flat angles P-C4'-P energy: -34.438 tors. eta vs tors. theta energy: -55.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -499.748729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.748729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.748729 (E_RNA) where: Base-Base interactions energy: -289.716 where: short stacking energy: -153.503 Base-Backbone interact. energy: 2.755 local terms energy: -212.787948 where: bonds (distance) C4'-P energy: -48.037 bonds (distance) P-C4' energy: -43.145 flat angles C4'-P-C4' energy: -43.569 flat angles P-C4'-P energy: -32.257 tors. eta vs tors. theta energy: -45.780 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: 7, replica: 7 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -445.315422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.315422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.315422 (E_RNA) where: Base-Base interactions energy: -268.245 where: short stacking energy: -137.143 Base-Backbone interact. energy: 0.749 local terms energy: -177.818709 where: bonds (distance) C4'-P energy: -41.602 bonds (distance) P-C4' energy: -46.799 flat angles C4'-P-C4' energy: -40.486 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -27.299 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: 8, replica: 6 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -270.165975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.165975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.165975 (E_RNA) where: Base-Base interactions energy: -129.620 where: short stacking energy: -89.356 Base-Backbone interact. energy: -1.333 local terms energy: -139.213754 where: bonds (distance) C4'-P energy: -38.555 bonds (distance) P-C4' energy: -41.310 flat angles C4'-P-C4' energy: -40.070 flat angles P-C4'-P energy: -20.646 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: 9, replica: 9 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -291.092375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.092375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.092375 (E_RNA) where: Base-Base interactions energy: -146.602 where: short stacking energy: -101.837 Base-Backbone interact. energy: 1.082 local terms energy: -145.572212 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -39.951 flat angles C4'-P-C4' energy: -40.310 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -10.037 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: 3 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -292.419757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.419757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.419757 (E_RNA) where: Base-Base interactions energy: -157.664 where: short stacking energy: -92.065 Base-Backbone interact. energy: -0.218 local terms energy: -134.537532 where: bonds (distance) C4'-P energy: -38.342 bonds (distance) P-C4' energy: -35.794 flat angles C4'-P-C4' energy: -35.676 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -10.018 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: 1, replica: 1 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -765.755181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.755181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.755181 (E_RNA) where: Base-Base interactions energy: -527.971 where: short stacking energy: -249.089 Base-Backbone interact. energy: 0.253 local terms energy: -238.036885 where: bonds (distance) C4'-P energy: -41.887 bonds (distance) P-C4' energy: -39.331 flat angles C4'-P-C4' energy: -52.235 flat angles P-C4'-P energy: -30.742 tors. eta vs tors. theta energy: -73.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -767.390740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.390740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.390740 (E_RNA) where: Base-Base interactions energy: -523.382 where: short stacking energy: -230.041 Base-Backbone interact. energy: 0.371 local terms energy: -244.379331 where: bonds (distance) C4'-P energy: -45.053 bonds (distance) P-C4' energy: -43.600 flat angles C4'-P-C4' energy: -51.035 flat angles P-C4'-P energy: -34.993 tors. eta vs tors. theta energy: -69.698 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: 3, replica: 5 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -726.676005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.676005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.676005 (E_RNA) where: Base-Base interactions energy: -498.324 where: short stacking energy: -231.430 Base-Backbone interact. energy: -1.300 local terms energy: -227.051641 where: bonds (distance) C4'-P energy: -35.328 bonds (distance) P-C4' energy: -37.879 flat angles C4'-P-C4' energy: -54.813 flat angles P-C4'-P energy: -30.470 tors. eta vs tors. theta energy: -68.561 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: 4, replica: 8 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -627.395117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.395117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.395117 (E_RNA) where: Base-Base interactions energy: -413.661 where: short stacking energy: -184.031 Base-Backbone interact. energy: -1.057 local terms energy: -212.677641 where: bonds (distance) C4'-P energy: -46.662 bonds (distance) P-C4' energy: -36.398 flat angles C4'-P-C4' energy: -50.751 flat angles P-C4'-P energy: -28.493 tors. eta vs tors. theta energy: -50.374 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: 5, replica: 4 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -619.787774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.787774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.787774 (E_RNA) where: Base-Base interactions energy: -407.804 where: short stacking energy: -199.747 Base-Backbone interact. energy: 1.327 local terms energy: -213.310822 where: bonds (distance) C4'-P energy: -36.812 bonds (distance) P-C4' energy: -41.713 flat angles C4'-P-C4' energy: -49.047 flat angles P-C4'-P energy: -35.746 tors. eta vs tors. theta energy: -49.992 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: 6, replica: 7 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -478.640269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.640269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.640269 (E_RNA) where: Base-Base interactions energy: -302.010 where: short stacking energy: -135.755 Base-Backbone interact. energy: -0.463 local terms energy: -176.167003 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -39.981 flat angles C4'-P-C4' energy: -45.382 flat angles P-C4'-P energy: -30.674 tors. eta vs tors. theta energy: -32.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -468.678022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.678022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.678022 (E_RNA) where: Base-Base interactions energy: -291.172 where: short stacking energy: -130.799 Base-Backbone interact. energy: -0.561 local terms energy: -176.944845 where: bonds (distance) C4'-P energy: -38.200 bonds (distance) P-C4' energy: -45.354 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -34.118 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: 8, replica: 9 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -300.032472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.032472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.032472 (E_RNA) where: Base-Base interactions energy: -142.650 where: short stacking energy: -108.602 Base-Backbone interact. energy: 1.780 local terms energy: -159.163043 where: bonds (distance) C4'-P energy: -36.813 bonds (distance) P-C4' energy: -43.808 flat angles C4'-P-C4' energy: -40.061 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -18.973 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: 9, replica: 6 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -314.191564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.191564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.191564 (E_RNA) where: Base-Base interactions energy: -173.733 where: short stacking energy: -89.703 Base-Backbone interact. energy: -1.321 local terms energy: -139.137139 where: bonds (distance) C4'-P energy: -31.472 bonds (distance) P-C4' energy: -39.783 flat angles C4'-P-C4' energy: -37.141 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -3.853 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: 10, replica: 3 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -264.364303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.364303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.364303 (E_RNA) where: Base-Base interactions energy: -133.644 where: short stacking energy: -85.928 Base-Backbone interact. energy: -1.672 local terms energy: -129.048409 where: bonds (distance) C4'-P energy: -35.311 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -26.075 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: 2 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -787.519563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.519563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.519563 (E_RNA) where: Base-Base interactions energy: -530.423 where: short stacking energy: -245.426 Base-Backbone interact. energy: -1.368 local terms energy: -255.728295 where: bonds (distance) C4'-P energy: -42.344 bonds (distance) P-C4' energy: -50.734 flat angles C4'-P-C4' energy: -52.475 flat angles P-C4'-P energy: -36.130 tors. eta vs tors. theta energy: -74.045 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: 1 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -762.024522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.024522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.024522 (E_RNA) where: Base-Base interactions energy: -516.586 where: short stacking energy: -226.703 Base-Backbone interact. energy: -0.288 local terms energy: -245.150494 where: bonds (distance) C4'-P energy: -46.141 bonds (distance) P-C4' energy: -44.266 flat angles C4'-P-C4' energy: -46.878 flat angles P-C4'-P energy: -39.408 tors. eta vs tors. theta energy: -68.457 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: 3, replica: 5 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -737.142221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.142221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.142221 (E_RNA) where: Base-Base interactions energy: -494.936 where: short stacking energy: -232.503 Base-Backbone interact. energy: -1.746 local terms energy: -240.460810 where: bonds (distance) C4'-P energy: -45.064 bonds (distance) P-C4' energy: -44.169 flat angles C4'-P-C4' energy: -53.246 flat angles P-C4'-P energy: -29.880 tors. eta vs tors. theta energy: -68.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -621.683602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.683602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.683602 (E_RNA) where: Base-Base interactions energy: -404.424 where: short stacking energy: -185.212 Base-Backbone interact. energy: 0.342 local terms energy: -217.601411 where: bonds (distance) C4'-P energy: -45.175 bonds (distance) P-C4' energy: -42.290 flat angles C4'-P-C4' energy: -51.670 flat angles P-C4'-P energy: -33.898 tors. eta vs tors. theta energy: -44.568 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: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -616.732641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.732641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.732641 (E_RNA) where: Base-Base interactions energy: -408.030 where: short stacking energy: -181.275 Base-Backbone interact. energy: -0.032 local terms energy: -208.671191 where: bonds (distance) C4'-P energy: -44.726 bonds (distance) P-C4' energy: -38.401 flat angles C4'-P-C4' energy: -44.223 flat angles P-C4'-P energy: -31.375 tors. eta vs tors. theta energy: -49.947 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: 7 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -475.558756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.558756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.558756 (E_RNA) where: Base-Base interactions energy: -291.532 where: short stacking energy: -129.567 Base-Backbone interact. energy: -0.668 local terms energy: -183.358172 where: bonds (distance) C4'-P energy: -42.351 bonds (distance) P-C4' energy: -47.447 flat angles C4'-P-C4' energy: -42.532 flat angles P-C4'-P energy: -31.042 tors. eta vs tors. theta energy: -19.986 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: 7, replica: 10 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -393.989726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.989726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.989726 (E_RNA) where: Base-Base interactions energy: -217.193 where: short stacking energy: -127.979 Base-Backbone interact. energy: -1.514 local terms energy: -175.283443 where: bonds (distance) C4'-P energy: -44.107 bonds (distance) P-C4' energy: -51.838 flat angles C4'-P-C4' energy: -40.135 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -17.668 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: 9 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -292.152303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.152303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.152303 (E_RNA) where: Base-Base interactions energy: -143.987 where: short stacking energy: -81.727 Base-Backbone interact. energy: -0.974 local terms energy: -147.191699 where: bonds (distance) C4'-P energy: -44.028 bonds (distance) P-C4' energy: -38.369 flat angles C4'-P-C4' energy: -42.017 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -4.101 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: 6 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -365.004017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.004017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.004017 (E_RNA) where: Base-Base interactions energy: -210.657 where: short stacking energy: -91.884 Base-Backbone interact. energy: -0.807 local terms energy: -153.540055 where: bonds (distance) C4'-P energy: -40.287 bonds (distance) P-C4' energy: -48.310 flat angles C4'-P-C4' energy: -35.544 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -7.527 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: 3 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -239.980579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.980579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.980579 (E_RNA) where: Base-Base interactions energy: -113.129 where: short stacking energy: -70.148 Base-Backbone interact. energy: -0.365 local terms energy: -126.486307 where: bonds (distance) C4'-P energy: -38.301 bonds (distance) P-C4' energy: -34.854 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: 2.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -787.047099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.047099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.047099 (E_RNA) where: Base-Base interactions energy: -540.932 where: short stacking energy: -219.412 Base-Backbone interact. energy: -1.076 local terms energy: -245.038985 where: bonds (distance) C4'-P energy: -42.124 bonds (distance) P-C4' energy: -45.810 flat angles C4'-P-C4' energy: -56.161 flat angles P-C4'-P energy: -35.705 tors. eta vs tors. theta energy: -65.239 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: 2, replica: 5 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -753.008046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.008046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.008046 (E_RNA) where: Base-Base interactions energy: -515.666 where: short stacking energy: -231.782 Base-Backbone interact. energy: -0.042 local terms energy: -237.300392 where: bonds (distance) C4'-P energy: -40.394 bonds (distance) P-C4' energy: -44.377 flat angles C4'-P-C4' energy: -49.291 flat angles P-C4'-P energy: -31.886 tors. eta vs tors. theta energy: -71.351 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: 3, replica: 1 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -737.581318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.581318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.581318 (E_RNA) where: Base-Base interactions energy: -492.458 where: short stacking energy: -224.219 Base-Backbone interact. energy: -0.141 local terms energy: -244.982397 where: bonds (distance) C4'-P energy: -43.214 bonds (distance) P-C4' energy: -44.622 flat angles C4'-P-C4' energy: -55.233 flat angles P-C4'-P energy: -34.877 tors. eta vs tors. theta energy: -67.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -604.813065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.813065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.813065 (E_RNA) where: Base-Base interactions energy: -388.848 where: short stacking energy: -187.069 Base-Backbone interact. energy: -1.359 local terms energy: -214.605687 where: bonds (distance) C4'-P energy: -43.274 bonds (distance) P-C4' energy: -37.135 flat angles C4'-P-C4' energy: -52.880 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -56.871 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: 5, replica: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -685.315610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.315610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.315610 (E_RNA) where: Base-Base interactions energy: -454.175 where: short stacking energy: -230.274 Base-Backbone interact. energy: -0.812 local terms energy: -230.328570 where: bonds (distance) C4'-P energy: -39.749 bonds (distance) P-C4' energy: -48.566 flat angles C4'-P-C4' energy: -50.531 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -69.232 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: 7 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -504.859192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.859192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.859192 (E_RNA) where: Base-Base interactions energy: -304.350 where: short stacking energy: -153.476 Base-Backbone interact. energy: -3.447 local terms energy: -197.062083 where: bonds (distance) C4'-P energy: -43.780 bonds (distance) P-C4' energy: -49.465 flat angles C4'-P-C4' energy: -41.462 flat angles P-C4'-P energy: -28.486 tors. eta vs tors. theta energy: -33.869 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: 7, replica: 10 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -420.692491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.692491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.692491 (E_RNA) where: Base-Base interactions energy: -236.092 where: short stacking energy: -129.245 Base-Backbone interact. energy: 0.731 local terms energy: -185.331858 where: bonds (distance) C4'-P energy: -36.519 bonds (distance) P-C4' energy: -46.278 flat angles C4'-P-C4' energy: -45.512 flat angles P-C4'-P energy: -28.976 tors. eta vs tors. theta energy: -28.048 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: 8, replica: 9 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -315.957549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.957549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.957549 (E_RNA) where: Base-Base interactions energy: -167.319 where: short stacking energy: -99.024 Base-Backbone interact. energy: 1.986 local terms energy: -150.624492 where: bonds (distance) C4'-P energy: -35.757 bonds (distance) P-C4' energy: -35.301 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -30.809 tors. eta vs tors. theta energy: -14.300 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: 9, replica: 6 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -348.510658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.510658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.510658 (E_RNA) where: Base-Base interactions energy: -222.432 where: short stacking energy: -99.011 Base-Backbone interact. energy: -2.025 local terms energy: -124.053876 where: bonds (distance) C4'-P energy: -34.852 bonds (distance) P-C4' energy: -32.465 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -7.073 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: 3 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -210.876991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.876991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.876991 (E_RNA) where: Base-Base interactions energy: -87.472 where: short stacking energy: -60.620 Base-Backbone interact. energy: 5.268 local terms energy: -128.672842 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -48.195 flat angles C4'-P-C4' energy: -41.243 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: 11.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -775.249208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.249208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.249208 (E_RNA) where: Base-Base interactions energy: -536.573 where: short stacking energy: -231.347 Base-Backbone interact. energy: -1.188 local terms energy: -237.488114 where: bonds (distance) C4'-P energy: -42.376 bonds (distance) P-C4' energy: -40.316 flat angles C4'-P-C4' energy: -49.965 flat angles P-C4'-P energy: -34.266 tors. eta vs tors. theta energy: -70.565 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: 5 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -736.846329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.846329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.846329 (E_RNA) where: Base-Base interactions energy: -491.654 where: short stacking energy: -211.884 Base-Backbone interact. energy: -0.042 local terms energy: -245.150881 where: bonds (distance) C4'-P energy: -50.249 bonds (distance) P-C4' energy: -52.060 flat angles C4'-P-C4' energy: -42.817 flat angles P-C4'-P energy: -34.917 tors. eta vs tors. theta energy: -65.107 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: 226 Temperature: 1.000000 Total energy: -757.737108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.737108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.737108 (E_RNA) where: Base-Base interactions energy: -512.229 where: short stacking energy: -233.188 Base-Backbone interact. energy: -0.631 local terms energy: -244.876909 where: bonds (distance) C4'-P energy: -46.772 bonds (distance) P-C4' energy: -37.817 flat angles C4'-P-C4' energy: -50.598 flat angles P-C4'-P energy: -37.844 tors. eta vs tors. theta energy: -71.846 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: 226 Temperature: 1.050000 Total energy: -623.014878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.014878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.014878 (E_RNA) where: Base-Base interactions energy: -406.094 where: short stacking energy: -195.716 Base-Backbone interact. energy: -1.657 local terms energy: -215.263701 where: bonds (distance) C4'-P energy: -37.049 bonds (distance) P-C4' energy: -42.288 flat angles C4'-P-C4' energy: -48.525 flat angles P-C4'-P energy: -33.454 tors. eta vs tors. theta energy: -53.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -688.262153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.262153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.262153 (E_RNA) where: Base-Base interactions energy: -460.278 where: short stacking energy: -228.875 Base-Backbone interact. energy: -1.437 local terms energy: -226.547039 where: bonds (distance) C4'-P energy: -37.272 bonds (distance) P-C4' energy: -45.504 flat angles C4'-P-C4' energy: -49.735 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -69.737 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: 7 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -565.458864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.458864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.458864 (E_RNA) where: Base-Base interactions energy: -358.543 where: short stacking energy: -178.124 Base-Backbone interact. energy: -0.012 local terms energy: -206.904340 where: bonds (distance) C4'-P energy: -35.858 bonds (distance) P-C4' energy: -48.883 flat angles C4'-P-C4' energy: -39.666 flat angles P-C4'-P energy: -34.539 tors. eta vs tors. theta energy: -47.959 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: 7, replica: 10 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -440.180041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.180041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.180041 (E_RNA) where: Base-Base interactions energy: -266.056 where: short stacking energy: -141.383 Base-Backbone interact. energy: -1.810 local terms energy: -172.313971 where: bonds (distance) C4'-P energy: -37.438 bonds (distance) P-C4' energy: -47.064 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -30.490 tors. eta vs tors. theta energy: -24.936 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: 8, replica: 9 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -230.307580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.307580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.307580 (E_RNA) where: Base-Base interactions energy: -91.428 where: short stacking energy: -83.893 Base-Backbone interact. energy: -0.570 local terms energy: -138.309307 where: bonds (distance) C4'-P energy: -38.599 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -40.821 flat angles P-C4'-P energy: -28.549 tors. eta vs tors. theta energy: -0.745 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: 9, replica: 6 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -386.605666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.605666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.605666 (E_RNA) where: Base-Base interactions energy: -238.188 where: short stacking energy: -114.865 Base-Backbone interact. energy: -0.284 local terms energy: -148.133020 where: bonds (distance) C4'-P energy: -37.552 bonds (distance) P-C4' energy: -34.947 flat angles C4'-P-C4' energy: -35.678 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -22.499 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: 3 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -210.919518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.919518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.919518 (E_RNA) where: Base-Base interactions energy: -95.633 where: short stacking energy: -65.111 Base-Backbone interact. energy: -1.168 local terms energy: -114.118663 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -44.406 flat angles C4'-P-C4' energy: -42.899 flat angles P-C4'-P energy: -8.738 tors. eta vs tors. theta energy: 10.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -776.453115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.453115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.453115 (E_RNA) where: Base-Base interactions energy: -528.347 where: short stacking energy: -226.751 Base-Backbone interact. energy: -1.606 local terms energy: -246.499807 where: bonds (distance) C4'-P energy: -52.436 bonds (distance) P-C4' energy: -45.298 flat angles C4'-P-C4' energy: -43.599 flat angles P-C4'-P energy: -35.669 tors. eta vs tors. theta energy: -69.498 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: 2, replica: 1 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -760.794092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.794092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.794092 (E_RNA) where: Base-Base interactions energy: -511.623 where: short stacking energy: -246.594 Base-Backbone interact. energy: -0.623 local terms energy: -248.548401 where: bonds (distance) C4'-P energy: -45.243 bonds (distance) P-C4' energy: -44.914 flat angles C4'-P-C4' energy: -50.388 flat angles P-C4'-P energy: -34.926 tors. eta vs tors. theta energy: -73.078 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: 3, replica: 5 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -712.652544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.652544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.652544 (E_RNA) where: Base-Base interactions energy: -484.744 where: short stacking energy: -233.690 Base-Backbone interact. energy: -0.323 local terms energy: -227.586342 where: bonds (distance) C4'-P energy: -36.310 bonds (distance) P-C4' energy: -39.922 flat angles C4'-P-C4' energy: -50.555 flat angles P-C4'-P energy: -32.302 tors. eta vs tors. theta energy: -68.498 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: 4, replica: 4 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -705.419272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.419272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.419272 (E_RNA) where: Base-Base interactions energy: -474.910 where: short stacking energy: -201.028 Base-Backbone interact. energy: 0.254 local terms energy: -230.763214 where: bonds (distance) C4'-P energy: -40.074 bonds (distance) P-C4' energy: -50.818 flat angles C4'-P-C4' energy: -48.657 flat angles P-C4'-P energy: -28.576 tors. eta vs tors. theta energy: -62.638 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: 5, replica: 8 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -609.030842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.030842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.030842 (E_RNA) where: Base-Base interactions energy: -401.601 where: short stacking energy: -201.888 Base-Backbone interact. energy: -0.389 local terms energy: -207.040567 where: bonds (distance) C4'-P energy: -41.257 bonds (distance) P-C4' energy: -42.365 flat angles C4'-P-C4' energy: -50.103 flat angles P-C4'-P energy: -30.231 tors. eta vs tors. theta energy: -43.085 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: 6, replica: 7 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -540.405356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.405356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.405356 (E_RNA) where: Base-Base interactions energy: -342.277 where: short stacking energy: -170.853 Base-Backbone interact. energy: -1.638 local terms energy: -196.490112 where: bonds (distance) C4'-P energy: -42.446 bonds (distance) P-C4' energy: -47.512 flat angles C4'-P-C4' energy: -44.177 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -39.050 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: 227 Temperature: 1.200000 Total energy: -432.360713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.360713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.360713 (E_RNA) where: Base-Base interactions energy: -264.856 where: short stacking energy: -135.486 Base-Backbone interact. energy: -1.892 local terms energy: -165.612449 where: bonds (distance) C4'-P energy: -35.555 bonds (distance) P-C4' energy: -43.794 flat angles C4'-P-C4' energy: -35.726 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -24.459 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: 8, replica: 6 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -445.024325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.024325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.024325 (E_RNA) where: Base-Base interactions energy: -270.800 where: short stacking energy: -118.279 Base-Backbone interact. energy: -2.156 local terms energy: -172.068230 where: bonds (distance) C4'-P energy: -36.406 bonds (distance) P-C4' energy: -45.026 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -28.773 tors. eta vs tors. theta energy: -33.404 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: 9, replica: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -241.483070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.483070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.483070 (E_RNA) where: Base-Base interactions energy: -90.307 where: short stacking energy: -66.705 Base-Backbone interact. energy: 2.688 local terms energy: -153.864027 where: bonds (distance) C4'-P energy: -43.523 bonds (distance) P-C4' energy: -42.549 flat angles C4'-P-C4' energy: -39.557 flat angles P-C4'-P energy: -30.242 tors. eta vs tors. theta energy: 2.008 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: 3 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -208.727142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.727142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.727142 (E_RNA) where: Base-Base interactions energy: -83.466 where: short stacking energy: -68.229 Base-Backbone interact. energy: -0.687 local terms energy: -124.574337 where: bonds (distance) C4'-P energy: -38.621 bonds (distance) P-C4' energy: -45.045 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: 4.096 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: 2 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -776.107966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.107966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.107966 (E_RNA) where: Base-Base interactions energy: -542.482 where: short stacking energy: -222.219 Base-Backbone interact. energy: -1.690 local terms energy: -231.936118 where: bonds (distance) C4'-P energy: -46.710 bonds (distance) P-C4' energy: -46.822 flat angles C4'-P-C4' energy: -43.889 flat angles P-C4'-P energy: -29.266 tors. eta vs tors. theta energy: -65.249 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: 1 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -752.474922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.474922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.474922 (E_RNA) where: Base-Base interactions energy: -496.075 where: short stacking energy: -238.580 Base-Backbone interact. energy: -1.062 local terms energy: -255.338671 where: bonds (distance) C4'-P energy: -55.273 bonds (distance) P-C4' energy: -47.308 flat angles C4'-P-C4' energy: -49.397 flat angles P-C4'-P energy: -36.015 tors. eta vs tors. theta energy: -67.345 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: 3, replica: 5 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -736.625740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.625740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.625740 (E_RNA) where: Base-Base interactions energy: -494.946 where: short stacking energy: -237.816 Base-Backbone interact. energy: -0.365 local terms energy: -241.314517 where: bonds (distance) C4'-P energy: -42.983 bonds (distance) P-C4' energy: -40.674 flat angles C4'-P-C4' energy: -50.877 flat angles P-C4'-P energy: -35.976 tors. eta vs tors. theta energy: -70.804 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: 4 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -726.871468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.871468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.871468 (E_RNA) where: Base-Base interactions energy: -485.079 where: short stacking energy: -223.598 Base-Backbone interact. energy: -0.579 local terms energy: -241.212930 where: bonds (distance) C4'-P energy: -47.521 bonds (distance) P-C4' energy: -45.399 flat angles C4'-P-C4' energy: -50.714 flat angles P-C4'-P energy: -33.535 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: 5, replica: 8 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -588.727126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.727126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.727126 (E_RNA) where: Base-Base interactions energy: -381.565 where: short stacking energy: -181.805 Base-Backbone interact. energy: -0.950 local terms energy: -206.212318 where: bonds (distance) C4'-P energy: -40.048 bonds (distance) P-C4' energy: -34.091 flat angles C4'-P-C4' energy: -48.701 flat angles P-C4'-P energy: -36.969 tors. eta vs tors. theta energy: -46.404 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: 6, replica: 7 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -567.249612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.249612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.249612 (E_RNA) where: Base-Base interactions energy: -357.100 where: short stacking energy: -175.021 Base-Backbone interact. energy: -0.900 local terms energy: -209.250123 where: bonds (distance) C4'-P energy: -39.762 bonds (distance) P-C4' energy: -39.120 flat angles C4'-P-C4' energy: -45.984 flat angles P-C4'-P energy: -38.234 tors. eta vs tors. theta energy: -46.150 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: 7, replica: 6 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -459.282356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.282356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.282356 (E_RNA) where: Base-Base interactions energy: -282.777 where: short stacking energy: -137.812 Base-Backbone interact. energy: 0.315 local terms energy: -176.820173 where: bonds (distance) C4'-P energy: -38.825 bonds (distance) P-C4' energy: -37.114 flat angles C4'-P-C4' energy: -45.692 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -36.006 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: 8, replica: 10 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -393.670992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.670992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.670992 (E_RNA) where: Base-Base interactions energy: -227.750 where: short stacking energy: -104.500 Base-Backbone interact. energy: -0.562 local terms energy: -165.359266 where: bonds (distance) C4'-P energy: -38.347 bonds (distance) P-C4' energy: -39.936 flat angles C4'-P-C4' energy: -36.722 flat angles P-C4'-P energy: -30.417 tors. eta vs tors. theta energy: -19.937 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: 9, replica: 3 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -229.011328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.011328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.011328 (E_RNA) where: Base-Base interactions energy: -109.332 where: short stacking energy: -70.399 Base-Backbone interact. energy: -1.143 local terms energy: -118.537039 where: bonds (distance) C4'-P energy: -34.454 bonds (distance) P-C4' energy: -33.434 flat angles C4'-P-C4' energy: -38.367 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: 3.751 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: 10, replica: 9 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -208.114000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.114000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.114000 (E_RNA) where: Base-Base interactions energy: -69.889 where: short stacking energy: -62.525 Base-Backbone interact. energy: -1.551 local terms energy: -136.674249 where: bonds (distance) C4'-P energy: -41.170 bonds (distance) P-C4' energy: -46.235 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -1.298 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: 2 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -774.820700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.820700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.820700 (E_RNA) where: Base-Base interactions energy: -536.359 where: short stacking energy: -235.814 Base-Backbone interact. energy: -1.049 local terms energy: -237.412727 where: bonds (distance) C4'-P energy: -42.382 bonds (distance) P-C4' energy: -41.583 flat angles C4'-P-C4' energy: -47.935 flat angles P-C4'-P energy: -32.775 tors. eta vs tors. theta energy: -72.738 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: 229 Temperature: 0.950000 Total energy: -760.324759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.324759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.324759 (E_RNA) where: Base-Base interactions energy: -513.458 where: short stacking energy: -243.626 Base-Backbone interact. energy: -0.046 local terms energy: -246.821535 where: bonds (distance) C4'-P energy: -46.599 bonds (distance) P-C4' energy: -37.906 flat angles C4'-P-C4' energy: -55.499 flat angles P-C4'-P energy: -38.064 tors. eta vs tors. theta energy: -68.752 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: 5 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -725.687462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.687462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.687462 (E_RNA) where: Base-Base interactions energy: -486.307 where: short stacking energy: -228.597 Base-Backbone interact. energy: -1.505 local terms energy: -237.875112 where: bonds (distance) C4'-P energy: -38.599 bonds (distance) P-C4' energy: -48.114 flat angles C4'-P-C4' energy: -47.902 flat angles P-C4'-P energy: -32.858 tors. eta vs tors. theta energy: -70.402 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: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -728.471235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.471235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.471235 (E_RNA) where: Base-Base interactions energy: -492.944 where: short stacking energy: -217.149 Base-Backbone interact. energy: 0.404 local terms energy: -235.930994 where: bonds (distance) C4'-P energy: -43.736 bonds (distance) P-C4' energy: -44.676 flat angles C4'-P-C4' energy: -50.263 flat angles P-C4'-P energy: -31.254 tors. eta vs tors. theta energy: -66.002 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: 8 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -587.378008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.378008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.378008 (E_RNA) where: Base-Base interactions energy: -389.598 where: short stacking energy: -176.107 Base-Backbone interact. energy: -1.889 local terms energy: -195.890417 where: bonds (distance) C4'-P energy: -38.461 bonds (distance) P-C4' energy: -45.287 flat angles C4'-P-C4' energy: -42.536 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -47.135 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: 6, replica: 7 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -582.400120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.400120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.400120 (E_RNA) where: Base-Base interactions energy: -379.203 where: short stacking energy: -184.922 Base-Backbone interact. energy: -0.799 local terms energy: -202.398112 where: bonds (distance) C4'-P energy: -40.580 bonds (distance) P-C4' energy: -36.726 flat angles C4'-P-C4' energy: -45.238 flat angles P-C4'-P energy: -31.224 tors. eta vs tors. theta energy: -48.630 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: 6 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -428.621882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.621882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.621882 (E_RNA) where: Base-Base interactions energy: -261.096 where: short stacking energy: -123.194 Base-Backbone interact. energy: -1.348 local terms energy: -166.177713 where: bonds (distance) C4'-P energy: -38.178 bonds (distance) P-C4' energy: -40.893 flat angles C4'-P-C4' energy: -41.852 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -21.781 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: 8, replica: 10 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -398.367706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.367706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.367706 (E_RNA) where: Base-Base interactions energy: -242.458 where: short stacking energy: -132.416 Base-Backbone interact. energy: -0.926 local terms energy: -154.983905 where: bonds (distance) C4'-P energy: -34.246 bonds (distance) P-C4' energy: -34.224 flat angles C4'-P-C4' energy: -40.047 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -21.697 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: 3 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -237.962919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.962919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.962919 (E_RNA) where: Base-Base interactions energy: -96.844 where: short stacking energy: -67.831 Base-Backbone interact. energy: -0.419 local terms energy: -140.699478 where: bonds (distance) C4'-P energy: -39.592 bonds (distance) P-C4' energy: -49.053 flat angles C4'-P-C4' energy: -36.293 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: 4.069 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: 9 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -265.278988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.278988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.278988 (E_RNA) where: Base-Base interactions energy: -114.648 where: short stacking energy: -73.555 Base-Backbone interact. energy: 1.135 local terms energy: -151.765923 where: bonds (distance) C4'-P energy: -48.437 bonds (distance) P-C4' energy: -39.299 flat angles C4'-P-C4' energy: -36.089 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -7.872 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: 1, replica: 2 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -772.250244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.250244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.250244 (E_RNA) where: Base-Base interactions energy: -525.777 where: short stacking energy: -229.661 Base-Backbone interact. energy: -0.062 local terms energy: -246.411100 where: bonds (distance) C4'-P energy: -44.806 bonds (distance) P-C4' energy: -43.717 flat angles C4'-P-C4' energy: -48.272 flat angles P-C4'-P energy: -35.748 tors. eta vs tors. theta energy: -73.868 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: 1 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -753.891025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.891025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.891025 (E_RNA) where: Base-Base interactions energy: -509.446 where: short stacking energy: -236.764 Base-Backbone interact. energy: 0.124 local terms energy: -244.568528 where: bonds (distance) C4'-P energy: -47.084 bonds (distance) P-C4' energy: -48.322 flat angles C4'-P-C4' energy: -51.458 flat angles P-C4'-P energy: -28.571 tors. eta vs tors. theta energy: -69.134 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: 4 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -713.727741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.727741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.727741 (E_RNA) where: Base-Base interactions energy: -476.400 where: short stacking energy: -217.437 Base-Backbone interact. energy: -0.522 local terms energy: -236.805251 where: bonds (distance) C4'-P energy: -40.941 bonds (distance) P-C4' energy: -45.113 flat angles C4'-P-C4' energy: -50.598 flat angles P-C4'-P energy: -35.649 tors. eta vs tors. theta energy: -64.504 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: 5 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -730.825312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.825312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.825312 (E_RNA) where: Base-Base interactions energy: -487.364 where: short stacking energy: -228.668 Base-Backbone interact. energy: -0.313 local terms energy: -243.148277 where: bonds (distance) C4'-P energy: -46.281 bonds (distance) P-C4' energy: -41.940 flat angles C4'-P-C4' energy: -51.464 flat angles P-C4'-P energy: -32.119 tors. eta vs tors. theta energy: -71.344 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: 8 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -579.991786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.991786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.991786 (E_RNA) where: Base-Base interactions energy: -366.106 where: short stacking energy: -170.442 Base-Backbone interact. energy: -1.481 local terms energy: -212.404879 where: bonds (distance) C4'-P energy: -47.932 bonds (distance) P-C4' energy: -46.086 flat angles C4'-P-C4' energy: -46.289 flat angles P-C4'-P energy: -28.993 tors. eta vs tors. theta energy: -43.105 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: 6, replica: 7 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -573.138667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.138667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.138667 (E_RNA) where: Base-Base interactions energy: -369.165 where: short stacking energy: -195.486 Base-Backbone interact. energy: -0.516 local terms energy: -203.457105 where: bonds (distance) C4'-P energy: -30.220 bonds (distance) P-C4' energy: -44.108 flat angles C4'-P-C4' energy: -50.022 flat angles P-C4'-P energy: -25.981 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: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -408.339588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.339588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.339588 (E_RNA) where: Base-Base interactions energy: -245.606 where: short stacking energy: -115.013 Base-Backbone interact. energy: -1.774 local terms energy: -160.959611 where: bonds (distance) C4'-P energy: -33.404 bonds (distance) P-C4' energy: -45.062 flat angles C4'-P-C4' energy: -44.414 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -11.820 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: 6 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -416.820973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.820973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.820973 (E_RNA) where: Base-Base interactions energy: -232.160 where: short stacking energy: -120.409 Base-Backbone interact. energy: -1.029 local terms energy: -183.631897 where: bonds (distance) C4'-P energy: -44.666 bonds (distance) P-C4' energy: -42.918 flat angles C4'-P-C4' energy: -36.098 flat angles P-C4'-P energy: -35.253 tors. eta vs tors. theta energy: -24.697 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: 3 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -230.245904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.245904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.245904 (E_RNA) where: Base-Base interactions energy: -100.959 where: short stacking energy: -71.806 Base-Backbone interact. energy: -0.026 local terms energy: -129.260827 where: bonds (distance) C4'-P energy: -42.396 bonds (distance) P-C4' energy: -45.434 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -13.626 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: 9 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -216.515989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.515989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.515989 (E_RNA) where: Base-Base interactions energy: -80.893 where: short stacking energy: -60.990 Base-Backbone interact. energy: -1.182 local terms energy: -134.441384 where: bonds (distance) C4'-P energy: -41.543 bonds (distance) P-C4' energy: -37.802 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -29.446 tors. eta vs tors. theta energy: 4.260 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: 2 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -785.763964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.763964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.763964 (E_RNA) where: Base-Base interactions energy: -541.293 where: short stacking energy: -227.176 Base-Backbone interact. energy: -1.096 local terms energy: -243.374310 where: bonds (distance) C4'-P energy: -44.187 bonds (distance) P-C4' energy: -45.566 flat angles C4'-P-C4' energy: -53.448 flat angles P-C4'-P energy: -34.699 tors. eta vs tors. theta energy: -65.475 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: 4 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -731.411381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.411381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.411381 (E_RNA) where: Base-Base interactions energy: -503.628 where: short stacking energy: -226.488 Base-Backbone interact. energy: -0.886 local terms energy: -226.897159 where: bonds (distance) C4'-P energy: -33.932 bonds (distance) P-C4' energy: -41.537 flat angles C4'-P-C4' energy: -49.523 flat angles P-C4'-P energy: -41.125 tors. eta vs tors. theta energy: -60.780 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: 3, replica: 1 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -752.260794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.260794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.260794 (E_RNA) where: Base-Base interactions energy: -501.339 where: short stacking energy: -237.313 Base-Backbone interact. energy: -0.365 local terms energy: -250.556099 where: bonds (distance) C4'-P energy: -44.157 bonds (distance) P-C4' energy: -47.930 flat angles C4'-P-C4' energy: -56.026 flat angles P-C4'-P energy: -30.197 tors. eta vs tors. theta energy: -72.246 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: 4, replica: 5 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -710.310473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.310473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.310473 (E_RNA) where: Base-Base interactions energy: -488.327 where: short stacking energy: -223.390 Base-Backbone interact. energy: -0.790 local terms energy: -221.193389 where: bonds (distance) C4'-P energy: -41.750 bonds (distance) P-C4' energy: -44.403 flat angles C4'-P-C4' energy: -38.849 flat angles P-C4'-P energy: -32.489 tors. eta vs tors. theta energy: -63.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -588.882235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.882235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.882235 (E_RNA) where: Base-Base interactions energy: -380.759 where: short stacking energy: -192.835 Base-Backbone interact. energy: 1.266 local terms energy: -209.388867 where: bonds (distance) C4'-P energy: -41.831 bonds (distance) P-C4' energy: -42.396 flat angles C4'-P-C4' energy: -46.800 flat angles P-C4'-P energy: -36.058 tors. eta vs tors. theta energy: -42.304 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: 6, replica: 7 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -532.921903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.921903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.921903 (E_RNA) where: Base-Base interactions energy: -352.746 where: short stacking energy: -157.957 Base-Backbone interact. energy: -0.155 local terms energy: -180.021102 where: bonds (distance) C4'-P energy: -36.603 bonds (distance) P-C4' energy: -37.219 flat angles C4'-P-C4' energy: -39.257 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -40.457 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: 7, replica: 10 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -383.802689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.802689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.802689 (E_RNA) where: Base-Base interactions energy: -228.618 where: short stacking energy: -136.030 Base-Backbone interact. energy: 7.389 local terms energy: -162.573246 where: bonds (distance) C4'-P energy: -38.158 bonds (distance) P-C4' energy: -44.071 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -28.113 tors. eta vs tors. theta energy: -18.534 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: 6 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -400.300012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.300012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.300012 (E_RNA) where: Base-Base interactions energy: -231.234 where: short stacking energy: -114.861 Base-Backbone interact. energy: 1.387 local terms energy: -170.453430 where: bonds (distance) C4'-P energy: -43.821 bonds (distance) P-C4' energy: -42.681 flat angles C4'-P-C4' energy: -38.384 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -19.694 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: 3 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -261.387890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.387890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.387890 (E_RNA) where: Base-Base interactions energy: -144.455 where: short stacking energy: -86.380 Base-Backbone interact. energy: -0.087 local terms energy: -116.845867 where: bonds (distance) C4'-P energy: -41.020 bonds (distance) P-C4' energy: -34.204 flat angles C4'-P-C4' energy: -37.929 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: 8.952 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: 10, replica: 9 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -202.423531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.423531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.423531 (E_RNA) where: Base-Base interactions energy: -79.144 where: short stacking energy: -68.077 Base-Backbone interact. energy: -1.636 local terms energy: -121.643676 where: bonds (distance) C4'-P energy: -38.255 bonds (distance) P-C4' energy: -34.462 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: 8.557 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: 1, replica: 2 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -791.737357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.737357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.737357 (E_RNA) where: Base-Base interactions energy: -539.258 where: short stacking energy: -227.042 Base-Backbone interact. energy: -0.386 local terms energy: -252.093648 where: bonds (distance) C4'-P energy: -49.270 bonds (distance) P-C4' energy: -46.484 flat angles C4'-P-C4' energy: -51.335 flat angles P-C4'-P energy: -35.478 tors. eta vs tors. theta energy: -69.526 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: 4 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -746.322187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.322187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.322187 (E_RNA) where: Base-Base interactions energy: -495.160 where: short stacking energy: -231.978 Base-Backbone interact. energy: -0.417 local terms energy: -250.745354 where: bonds (distance) C4'-P energy: -47.658 bonds (distance) P-C4' energy: -50.707 flat angles C4'-P-C4' energy: -58.346 flat angles P-C4'-P energy: -31.960 tors. eta vs tors. theta energy: -62.075 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: 3, replica: 1 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -747.714836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.714836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.714836 (E_RNA) where: Base-Base interactions energy: -509.567 where: short stacking energy: -233.280 Base-Backbone interact. energy: -0.772 local terms energy: -237.375388 where: bonds (distance) C4'-P energy: -36.710 bonds (distance) P-C4' energy: -44.844 flat angles C4'-P-C4' energy: -48.638 flat angles P-C4'-P energy: -39.052 tors. eta vs tors. theta energy: -68.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -709.195905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.195905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.195905 (E_RNA) where: Base-Base interactions energy: -467.216 where: short stacking energy: -223.160 Base-Backbone interact. energy: -0.721 local terms energy: -241.258660 where: bonds (distance) C4'-P energy: -48.877 bonds (distance) P-C4' energy: -42.589 flat angles C4'-P-C4' energy: -54.774 flat angles P-C4'-P energy: -36.977 tors. eta vs tors. theta energy: -58.041 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: 5, replica: 8 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -581.562173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.562173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.562173 (E_RNA) where: Base-Base interactions energy: -383.185 where: short stacking energy: -177.595 Base-Backbone interact. energy: -2.238 local terms energy: -196.138395 where: bonds (distance) C4'-P energy: -35.304 bonds (distance) P-C4' energy: -47.203 flat angles C4'-P-C4' energy: -40.883 flat angles P-C4'-P energy: -32.142 tors. eta vs tors. theta energy: -40.606 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: 6, replica: 7 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -558.352489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.352489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.352489 (E_RNA) where: Base-Base interactions energy: -356.673 where: short stacking energy: -181.670 Base-Backbone interact. energy: 0.787 local terms energy: -202.466527 where: bonds (distance) C4'-P energy: -38.088 bonds (distance) P-C4' energy: -38.655 flat angles C4'-P-C4' energy: -46.419 flat angles P-C4'-P energy: -29.102 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -409.682551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.682551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.682551 (E_RNA) where: Base-Base interactions energy: -232.626 where: short stacking energy: -127.917 Base-Backbone interact. energy: -1.196 local terms energy: -175.860322 where: bonds (distance) C4'-P energy: -44.152 bonds (distance) P-C4' energy: -40.684 flat angles C4'-P-C4' energy: -39.885 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -29.202 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: 232 Temperature: 1.250000 Total energy: -348.255723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.255723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.255723 (E_RNA) where: Base-Base interactions energy: -189.933 where: short stacking energy: -106.858 Base-Backbone interact. energy: -1.812 local terms energy: -156.509909 where: bonds (distance) C4'-P energy: -30.555 bonds (distance) P-C4' energy: -39.622 flat angles C4'-P-C4' energy: -40.374 flat angles P-C4'-P energy: -30.885 tors. eta vs tors. theta energy: -15.074 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: 3 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -271.601126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.601126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.601126 (E_RNA) where: Base-Base interactions energy: -141.373 where: short stacking energy: -90.424 Base-Backbone interact. energy: -0.160 local terms energy: -130.067844 where: bonds (distance) C4'-P energy: -29.835 bonds (distance) P-C4' energy: -42.062 flat angles C4'-P-C4' energy: -34.690 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -9.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -194.983665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.983665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.983665 (E_RNA) where: Base-Base interactions energy: -77.911 where: short stacking energy: -64.940 Base-Backbone interact. energy: -1.449 local terms energy: -115.623871 where: bonds (distance) C4'-P energy: -34.189 bonds (distance) P-C4' energy: -33.891 flat angles C4'-P-C4' energy: -40.185 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: 13.176 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: 2 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -793.587343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.587343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.587343 (E_RNA) where: Base-Base interactions energy: -542.170 where: short stacking energy: -228.381 Base-Backbone interact. energy: -1.430 local terms energy: -249.986856 where: bonds (distance) C4'-P energy: -46.443 bonds (distance) P-C4' energy: -47.815 flat angles C4'-P-C4' energy: -51.031 flat angles P-C4'-P energy: -37.000 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: 2, replica: 4 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -738.285980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.285980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.285980 (E_RNA) where: Base-Base interactions energy: -502.092 where: short stacking energy: -216.395 Base-Backbone interact. energy: -0.348 local terms energy: -235.846292 where: bonds (distance) C4'-P energy: -47.375 bonds (distance) P-C4' energy: -50.901 flat angles C4'-P-C4' energy: -39.533 flat angles P-C4'-P energy: -36.510 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: 1 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -749.286853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.286853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.286853 (E_RNA) where: Base-Base interactions energy: -496.550 where: short stacking energy: -220.278 Base-Backbone interact. energy: -1.313 local terms energy: -251.424556 where: bonds (distance) C4'-P energy: -50.467 bonds (distance) P-C4' energy: -50.630 flat angles C4'-P-C4' energy: -48.824 flat angles P-C4'-P energy: -35.718 tors. eta vs tors. theta energy: -65.786 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: 4, replica: 5 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -720.431581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.431581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.431581 (E_RNA) where: Base-Base interactions energy: -496.297 where: short stacking energy: -224.937 Base-Backbone interact. energy: -0.222 local terms energy: -223.912565 where: bonds (distance) C4'-P energy: -38.450 bonds (distance) P-C4' energy: -44.516 flat angles C4'-P-C4' energy: -40.516 flat angles P-C4'-P energy: -30.889 tors. eta vs tors. theta energy: -69.540 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: 5, replica: 8 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -590.309308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.309308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.309308 (E_RNA) where: Base-Base interactions energy: -387.035 where: short stacking energy: -166.482 Base-Backbone interact. energy: -0.451 local terms energy: -202.823337 where: bonds (distance) C4'-P energy: -41.362 bonds (distance) P-C4' energy: -47.543 flat angles C4'-P-C4' energy: -35.809 flat angles P-C4'-P energy: -31.662 tors. eta vs tors. theta energy: -46.447 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: 6, replica: 7 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -530.005451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.005451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.005451 (E_RNA) where: Base-Base interactions energy: -329.518 where: short stacking energy: -154.269 Base-Backbone interact. energy: -2.169 local terms energy: -198.318225 where: bonds (distance) C4'-P energy: -31.989 bonds (distance) P-C4' energy: -48.257 flat angles C4'-P-C4' energy: -44.710 flat angles P-C4'-P energy: -29.583 tors. eta vs tors. theta energy: -43.780 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: 7, replica: 6 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -417.546980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.546980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.546980 (E_RNA) where: Base-Base interactions energy: -243.106 where: short stacking energy: -130.586 Base-Backbone interact. energy: -1.501 local terms energy: -172.939201 where: bonds (distance) C4'-P energy: -40.020 bonds (distance) P-C4' energy: -43.287 flat angles C4'-P-C4' energy: -40.296 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -27.293 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: 3 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -279.486654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.486654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.486654 (E_RNA) where: Base-Base interactions energy: -149.059 where: short stacking energy: -106.331 Base-Backbone interact. energy: -0.263 local terms energy: -130.164716 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -34.351 flat angles C4'-P-C4' energy: -47.779 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -6.463 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: 10 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -324.980609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.980609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.980609 (E_RNA) where: Base-Base interactions energy: -172.571 where: short stacking energy: -105.585 Base-Backbone interact. energy: 1.693 local terms energy: -154.102985 where: bonds (distance) C4'-P energy: -36.838 bonds (distance) P-C4' energy: -45.223 flat angles C4'-P-C4' energy: -41.072 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -5.986 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: 10, replica: 9 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -195.356643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.356643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.356643 (E_RNA) where: Base-Base interactions energy: -69.200 where: short stacking energy: -69.200 Base-Backbone interact. energy: -0.510 local terms energy: -125.646664 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -40.093 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -9.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -798.268196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.268196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.268196 (E_RNA) where: Base-Base interactions energy: -561.662 where: short stacking energy: -234.438 Base-Backbone interact. energy: 0.626 local terms energy: -237.231402 where: bonds (distance) C4'-P energy: -42.849 bonds (distance) P-C4' energy: -47.525 flat angles C4'-P-C4' energy: -49.389 flat angles P-C4'-P energy: -30.953 tors. eta vs tors. theta energy: -66.515 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: 2, replica: 4 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -746.392502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.392502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.392502 (E_RNA) where: Base-Base interactions energy: -511.542 where: short stacking energy: -231.421 Base-Backbone interact. energy: -1.126 local terms energy: -233.724427 where: bonds (distance) C4'-P energy: -40.982 bonds (distance) P-C4' energy: -46.851 flat angles C4'-P-C4' energy: -50.332 flat angles P-C4'-P energy: -34.879 tors. eta vs tors. theta energy: -60.681 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: 3, replica: 1 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -752.196888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.196888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.196888 (E_RNA) where: Base-Base interactions energy: -506.431 where: short stacking energy: -233.335 Base-Backbone interact. energy: 0.295 local terms energy: -246.061472 where: bonds (distance) C4'-P energy: -46.535 bonds (distance) P-C4' energy: -47.329 flat angles C4'-P-C4' energy: -50.511 flat angles P-C4'-P energy: -32.611 tors. eta vs tors. theta energy: -69.075 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: 4, replica: 5 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -718.792917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.792917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.792917 (E_RNA) where: Base-Base interactions energy: -484.218 where: short stacking energy: -234.008 Base-Backbone interact. energy: -0.476 local terms energy: -234.099772 where: bonds (distance) C4'-P energy: -37.707 bonds (distance) P-C4' energy: -39.816 flat angles C4'-P-C4' energy: -52.553 flat angles P-C4'-P energy: -33.972 tors. eta vs tors. theta energy: -70.051 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: 5, replica: 8 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -597.348321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.348321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.348321 (E_RNA) where: Base-Base interactions energy: -395.514 where: short stacking energy: -178.855 Base-Backbone interact. energy: 1.389 local terms energy: -203.223691 where: bonds (distance) C4'-P energy: -45.311 bonds (distance) P-C4' energy: -35.227 flat angles C4'-P-C4' energy: -44.670 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -52.094 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: 6, replica: 7 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -554.075334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.075334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.075334 (E_RNA) where: Base-Base interactions energy: -352.152 where: short stacking energy: -160.085 Base-Backbone interact. energy: 0.465 local terms energy: -202.388346 where: bonds (distance) C4'-P energy: -47.268 bonds (distance) P-C4' energy: -43.677 flat angles C4'-P-C4' energy: -43.659 flat angles P-C4'-P energy: -32.764 tors. eta vs tors. theta energy: -35.020 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: 6 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -412.995263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.995263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.995263 (E_RNA) where: Base-Base interactions energy: -230.362 where: short stacking energy: -133.252 Base-Backbone interact. energy: -0.858 local terms energy: -181.775382 where: bonds (distance) C4'-P energy: -39.501 bonds (distance) P-C4' energy: -45.437 flat angles C4'-P-C4' energy: -39.427 flat angles P-C4'-P energy: -28.192 tors. eta vs tors. theta energy: -29.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -290.092952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.092952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.092952 (E_RNA) where: Base-Base interactions energy: -137.272 where: short stacking energy: -84.659 Base-Backbone interact. energy: 0.939 local terms energy: -153.759553 where: bonds (distance) C4'-P energy: -39.326 bonds (distance) P-C4' energy: -43.143 flat angles C4'-P-C4' energy: -37.987 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -13.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -334.944111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.944111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.944111 (E_RNA) where: Base-Base interactions energy: -183.708 where: short stacking energy: -107.957 Base-Backbone interact. energy: -3.161 local terms energy: -148.075681 where: bonds (distance) C4'-P energy: -30.757 bonds (distance) P-C4' energy: -35.740 flat angles C4'-P-C4' energy: -35.386 flat angles P-C4'-P energy: -32.299 tors. eta vs tors. theta energy: -13.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -204.534185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.534185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.534185 (E_RNA) where: Base-Base interactions energy: -79.673 where: short stacking energy: -68.819 Base-Backbone interact. energy: 1.289 local terms energy: -126.150466 where: bonds (distance) C4'-P energy: -37.764 bonds (distance) P-C4' energy: -35.531 flat angles C4'-P-C4' energy: -36.025 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: 2.198 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: 2 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -793.188093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.188093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.188093 (E_RNA) where: Base-Base interactions energy: -551.807 where: short stacking energy: -245.162 Base-Backbone interact. energy: 0.240 local terms energy: -241.621230 where: bonds (distance) C4'-P energy: -43.986 bonds (distance) P-C4' energy: -37.595 flat angles C4'-P-C4' energy: -53.206 flat angles P-C4'-P energy: -39.000 tors. eta vs tors. theta energy: -67.834 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: 2, replica: 4 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -737.165512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.165512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.165512 (E_RNA) where: Base-Base interactions energy: -502.330 where: short stacking energy: -225.264 Base-Backbone interact. energy: -0.746 local terms energy: -234.089905 where: bonds (distance) C4'-P energy: -45.293 bonds (distance) P-C4' energy: -43.207 flat angles C4'-P-C4' energy: -50.348 flat angles P-C4'-P energy: -29.856 tors. eta vs tors. theta energy: -65.386 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: 1 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -722.901639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.901639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.901639 (E_RNA) where: Base-Base interactions energy: -494.872 where: short stacking energy: -207.670 Base-Backbone interact. energy: -1.972 local terms energy: -226.057171 where: bonds (distance) C4'-P energy: -39.024 bonds (distance) P-C4' energy: -37.744 flat angles C4'-P-C4' energy: -53.572 flat angles P-C4'-P energy: -33.878 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: 4, replica: 8 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -646.626166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.626166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.626166 (E_RNA) where: Base-Base interactions energy: -426.787 where: short stacking energy: -191.385 Base-Backbone interact. energy: -0.701 local terms energy: -219.138247 where: bonds (distance) C4'-P energy: -47.009 bonds (distance) P-C4' energy: -47.972 flat angles C4'-P-C4' energy: -45.498 flat angles P-C4'-P energy: -32.025 tors. eta vs tors. theta energy: -46.633 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: 5, replica: 5 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -682.888698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.888698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.888698 (E_RNA) where: Base-Base interactions energy: -467.115 where: short stacking energy: -226.700 Base-Backbone interact. energy: -1.342 local terms energy: -214.432263 where: bonds (distance) C4'-P energy: -38.497 bonds (distance) P-C4' energy: -45.289 flat angles C4'-P-C4' energy: -44.860 flat angles P-C4'-P energy: -29.070 tors. eta vs tors. theta energy: -56.716 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: 6 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -457.592303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.592303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.592303 (E_RNA) where: Base-Base interactions energy: -266.948 where: short stacking energy: -151.086 Base-Backbone interact. energy: 0.110 local terms energy: -190.754181 where: bonds (distance) C4'-P energy: -37.634 bonds (distance) P-C4' energy: -50.374 flat angles C4'-P-C4' energy: -42.591 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -35.715 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: 7, replica: 7 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -520.621978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.621978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.621978 (E_RNA) where: Base-Base interactions energy: -342.934 where: short stacking energy: -182.147 Base-Backbone interact. energy: -0.349 local terms energy: -177.339187 where: bonds (distance) C4'-P energy: -32.038 bonds (distance) P-C4' energy: -38.442 flat angles C4'-P-C4' energy: -45.482 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -38.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -345.319115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.319115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.319115 (E_RNA) where: Base-Base interactions energy: -221.596 where: short stacking energy: -103.353 Base-Backbone interact. energy: -0.570 local terms energy: -123.153276 where: bonds (distance) C4'-P energy: -33.691 bonds (distance) P-C4' energy: -42.013 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -6.255 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: 9, replica: 3 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -284.964394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.964394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.964394 (E_RNA) where: Base-Base interactions energy: -136.422 where: short stacking energy: -101.476 Base-Backbone interact. energy: -0.325 local terms energy: -148.217104 where: bonds (distance) C4'-P energy: -34.923 bonds (distance) P-C4' energy: -37.630 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -16.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -215.844438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.844438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.844438 (E_RNA) where: Base-Base interactions energy: -86.447 where: short stacking energy: -63.880 Base-Backbone interact. energy: 0.343 local terms energy: -129.739737 where: bonds (distance) C4'-P energy: -40.638 bonds (distance) P-C4' energy: -41.009 flat angles C4'-P-C4' energy: -37.340 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: 4.190 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: 1, replica: 2 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -801.377854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.377854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.377854 (E_RNA) where: Base-Base interactions energy: -545.954 where: short stacking energy: -247.172 Base-Backbone interact. energy: -1.834 local terms energy: -253.589475 where: bonds (distance) C4'-P energy: -45.338 bonds (distance) P-C4' energy: -48.379 flat angles C4'-P-C4' energy: -53.745 flat angles P-C4'-P energy: -36.944 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: 2, replica: 4 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -752.601041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.601041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.601041 (E_RNA) where: Base-Base interactions energy: -502.534 where: short stacking energy: -230.707 Base-Backbone interact. energy: -1.487 local terms energy: -248.580040 where: bonds (distance) C4'-P energy: -46.578 bonds (distance) P-C4' energy: -48.060 flat angles C4'-P-C4' energy: -51.826 flat angles P-C4'-P energy: -34.713 tors. eta vs tors. theta energy: -67.404 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: 3, replica: 1 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -724.352947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.352947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.352947 (E_RNA) where: Base-Base interactions energy: -476.324 where: short stacking energy: -222.795 Base-Backbone interact. energy: -0.883 local terms energy: -247.145581 where: bonds (distance) C4'-P energy: -51.593 bonds (distance) P-C4' energy: -44.446 flat angles C4'-P-C4' energy: -49.144 flat angles P-C4'-P energy: -30.106 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: 8 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -630.641730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.641730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.641730 (E_RNA) where: Base-Base interactions energy: -412.817 where: short stacking energy: -196.026 Base-Backbone interact. energy: -0.162 local terms energy: -217.663305 where: bonds (distance) C4'-P energy: -41.484 bonds (distance) P-C4' energy: -52.205 flat angles C4'-P-C4' energy: -50.865 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -49.366 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: 5 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -696.225281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.225281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.225281 (E_RNA) where: Base-Base interactions energy: -470.403 where: short stacking energy: -205.737 Base-Backbone interact. energy: 0.482 local terms energy: -226.304373 where: bonds (distance) C4'-P energy: -33.511 bonds (distance) P-C4' energy: -44.082 flat angles C4'-P-C4' energy: -48.281 flat angles P-C4'-P energy: -36.974 tors. eta vs tors. theta energy: -63.456 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: 6, replica: 6 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -536.066693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.066693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.066693 (E_RNA) where: Base-Base interactions energy: -320.022 where: short stacking energy: -174.498 Base-Backbone interact. energy: -1.021 local terms energy: -215.023558 where: bonds (distance) C4'-P energy: -43.308 bonds (distance) P-C4' energy: -42.639 flat angles C4'-P-C4' energy: -49.079 flat angles P-C4'-P energy: -28.961 tors. eta vs tors. theta energy: -51.037 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: 7, replica: 7 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -514.232727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.232727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.232727 (E_RNA) where: Base-Base interactions energy: -317.757 where: short stacking energy: -158.153 Base-Backbone interact. energy: 0.123 local terms energy: -196.599134 where: bonds (distance) C4'-P energy: -45.537 bonds (distance) P-C4' energy: -33.901 flat angles C4'-P-C4' energy: -46.381 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -44.554 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: 8, replica: 10 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -360.560296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.560296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.560296 (E_RNA) where: Base-Base interactions energy: -207.132 where: short stacking energy: -121.373 Base-Backbone interact. energy: -0.507 local terms energy: -152.921349 where: bonds (distance) C4'-P energy: -38.553 bonds (distance) P-C4' energy: -40.474 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -26.721 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: 3 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -270.085645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.085645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.085645 (E_RNA) where: Base-Base interactions energy: -128.899 where: short stacking energy: -77.599 Base-Backbone interact. energy: 2.349 local terms energy: -143.535901 where: bonds (distance) C4'-P energy: -36.660 bonds (distance) P-C4' energy: -48.296 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -23.067 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: 10, replica: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -217.430078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.430078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.430078 (E_RNA) where: Base-Base interactions energy: -82.962 where: short stacking energy: -79.875 Base-Backbone interact. energy: 0.516 local terms energy: -134.984709 where: bonds (distance) C4'-P energy: -36.751 bonds (distance) P-C4' energy: -41.643 flat angles C4'-P-C4' energy: -40.979 flat angles P-C4'-P energy: -7.436 tors. eta vs tors. theta energy: -8.176 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: 2 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -788.811546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.811546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.811546 (E_RNA) where: Base-Base interactions energy: -546.089 where: short stacking energy: -240.186 Base-Backbone interact. energy: -0.268 local terms energy: -242.454344 where: bonds (distance) C4'-P energy: -43.591 bonds (distance) P-C4' energy: -38.450 flat angles C4'-P-C4' energy: -54.257 flat angles P-C4'-P energy: -34.624 tors. eta vs tors. theta energy: -71.532 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: 2, replica: 1 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -767.863321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.863321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.863321 (E_RNA) where: Base-Base interactions energy: -524.328 where: short stacking energy: -234.157 Base-Backbone interact. energy: -0.697 local terms energy: -242.838650 where: bonds (distance) C4'-P energy: -38.442 bonds (distance) P-C4' energy: -51.267 flat angles C4'-P-C4' energy: -53.316 flat angles P-C4'-P energy: -32.420 tors. eta vs tors. theta energy: -67.395 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: 4 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -729.415972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.415972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.415972 (E_RNA) where: Base-Base interactions energy: -482.433 where: short stacking energy: -224.363 Base-Backbone interact. energy: 0.199 local terms energy: -247.182859 where: bonds (distance) C4'-P energy: -45.971 bonds (distance) P-C4' energy: -47.447 flat angles C4'-P-C4' energy: -53.305 flat angles P-C4'-P energy: -32.565 tors. eta vs tors. theta energy: -67.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -674.619079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.619079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.619079 (E_RNA) where: Base-Base interactions energy: -451.300 where: short stacking energy: -189.204 Base-Backbone interact. energy: -0.508 local terms energy: -222.810620 where: bonds (distance) C4'-P energy: -36.685 bonds (distance) P-C4' energy: -45.550 flat angles C4'-P-C4' energy: -50.313 flat angles P-C4'-P energy: -33.700 tors. eta vs tors. theta energy: -56.563 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: 5, replica: 8 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -606.967897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.967897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.967897 (E_RNA) where: Base-Base interactions energy: -396.142 where: short stacking energy: -181.594 Base-Backbone interact. energy: -2.671 local terms energy: -208.154845 where: bonds (distance) C4'-P energy: -45.862 bonds (distance) P-C4' energy: -41.659 flat angles C4'-P-C4' energy: -51.279 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -43.271 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: 6 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -503.997055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.997055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.997055 (E_RNA) where: Base-Base interactions energy: -314.973 where: short stacking energy: -151.023 Base-Backbone interact. energy: -1.160 local terms energy: -187.864250 where: bonds (distance) C4'-P energy: -39.101 bonds (distance) P-C4' energy: -44.265 flat angles C4'-P-C4' energy: -49.425 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -34.653 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: 7, replica: 7 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -475.125456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.125456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.125456 (E_RNA) where: Base-Base interactions energy: -295.507 where: short stacking energy: -143.121 Base-Backbone interact. energy: 0.815 local terms energy: -180.434053 where: bonds (distance) C4'-P energy: -42.552 bonds (distance) P-C4' energy: -38.715 flat angles C4'-P-C4' energy: -46.182 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -27.483 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: 8, replica: 10 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -319.703829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.703829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.703829 (E_RNA) where: Base-Base interactions energy: -156.291 where: short stacking energy: -105.605 Base-Backbone interact. energy: -0.422 local terms energy: -162.991751 where: bonds (distance) C4'-P energy: -31.452 bonds (distance) P-C4' energy: -42.249 flat angles C4'-P-C4' energy: -40.975 flat angles P-C4'-P energy: -33.244 tors. eta vs tors. theta energy: -15.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -266.471175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.471175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.471175 (E_RNA) where: Base-Base interactions energy: -134.272 where: short stacking energy: -78.937 Base-Backbone interact. energy: -0.107 local terms energy: -132.092477 where: bonds (distance) C4'-P energy: -39.655 bonds (distance) P-C4' energy: -37.545 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -5.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -220.637085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.637085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.637085 (E_RNA) where: Base-Base interactions energy: -88.739 where: short stacking energy: -75.978 Base-Backbone interact. energy: -1.507 local terms energy: -130.390378 where: bonds (distance) C4'-P energy: -34.551 bonds (distance) P-C4' energy: -43.805 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -4.679 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: 1, replica: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -763.256855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.256855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.256855 (E_RNA) where: Base-Base interactions energy: -519.130 where: short stacking energy: -212.843 Base-Backbone interact. energy: -1.552 local terms energy: -242.575295 where: bonds (distance) C4'-P energy: -48.454 bonds (distance) P-C4' energy: -40.708 flat angles C4'-P-C4' energy: -51.943 flat angles P-C4'-P energy: -35.662 tors. eta vs tors. theta energy: -65.808 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: 2 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -781.253215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.253215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.253215 (E_RNA) where: Base-Base interactions energy: -536.690 where: short stacking energy: -237.990 Base-Backbone interact. energy: -1.155 local terms energy: -243.408124 where: bonds (distance) C4'-P energy: -43.762 bonds (distance) P-C4' energy: -43.814 flat angles C4'-P-C4' energy: -49.549 flat angles P-C4'-P energy: -35.279 tors. eta vs tors. theta energy: -71.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -709.218178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.218178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.218178 (E_RNA) where: Base-Base interactions energy: -471.680 where: short stacking energy: -220.703 Base-Backbone interact. energy: -0.163 local terms energy: -237.375065 where: bonds (distance) C4'-P energy: -39.068 bonds (distance) P-C4' energy: -47.841 flat angles C4'-P-C4' energy: -50.370 flat angles P-C4'-P energy: -30.914 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: 4, replica: 5 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -682.379750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.379750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.379750 (E_RNA) where: Base-Base interactions energy: -455.520 where: short stacking energy: -203.183 Base-Backbone interact. energy: -1.174 local terms energy: -225.685829 where: bonds (distance) C4'-P energy: -40.195 bonds (distance) P-C4' energy: -45.013 flat angles C4'-P-C4' energy: -46.678 flat angles P-C4'-P energy: -33.921 tors. eta vs tors. theta energy: -59.879 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: 5, replica: 8 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -621.989871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.989871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.989871 (E_RNA) where: Base-Base interactions energy: -417.327 where: short stacking energy: -191.239 Base-Backbone interact. energy: -2.192 local terms energy: -202.470489 where: bonds (distance) C4'-P energy: -37.631 bonds (distance) P-C4' energy: -39.175 flat angles C4'-P-C4' energy: -46.411 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -52.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -506.347901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.347901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.347901 (E_RNA) where: Base-Base interactions energy: -310.306 where: short stacking energy: -170.537 Base-Backbone interact. energy: -0.871 local terms energy: -195.171299 where: bonds (distance) C4'-P energy: -36.668 bonds (distance) P-C4' energy: -42.330 flat angles C4'-P-C4' energy: -46.472 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -43.879 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: 7, replica: 7 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -456.813818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.813818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.813818 (E_RNA) where: Base-Base interactions energy: -282.238 where: short stacking energy: -157.985 Base-Backbone interact. energy: 2.573 local terms energy: -177.148997 where: bonds (distance) C4'-P energy: -33.483 bonds (distance) P-C4' energy: -41.981 flat angles C4'-P-C4' energy: -36.802 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -39.426 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: 8, replica: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -320.254317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.254317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.254317 (E_RNA) where: Base-Base interactions energy: -166.877 where: short stacking energy: -89.602 Base-Backbone interact. energy: -0.567 local terms energy: -152.810645 where: bonds (distance) C4'-P energy: -42.179 bonds (distance) P-C4' energy: -42.380 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -26.633 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: 9, replica: 3 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -261.862279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.862279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.862279 (E_RNA) where: Base-Base interactions energy: -134.995 where: short stacking energy: -79.077 Base-Backbone interact. energy: -1.445 local terms energy: -125.421701 where: bonds (distance) C4'-P energy: -32.102 bonds (distance) P-C4' energy: -50.364 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: 3.866 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: 10, replica: 9 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -222.152273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.152273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.152273 (E_RNA) where: Base-Base interactions energy: -79.992 where: short stacking energy: -63.596 Base-Backbone interact. energy: -0.328 local terms energy: -141.832818 where: bonds (distance) C4'-P energy: -38.987 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -37.723 flat angles P-C4'-P energy: -37.352 tors. eta vs tors. theta energy: 3.700 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: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -773.435956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.435956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.435956 (E_RNA) where: Base-Base interactions energy: -521.566 where: short stacking energy: -252.029 Base-Backbone interact. energy: -0.890 local terms energy: -250.980418 where: bonds (distance) C4'-P energy: -39.676 bonds (distance) P-C4' energy: -43.814 flat angles C4'-P-C4' energy: -55.455 flat angles P-C4'-P energy: -38.816 tors. eta vs tors. theta energy: -73.219 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: 2, replica: 2 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -777.233262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.233262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.233262 (E_RNA) where: Base-Base interactions energy: -536.527 where: short stacking energy: -233.811 Base-Backbone interact. energy: -1.171 local terms energy: -239.535988 where: bonds (distance) C4'-P energy: -44.296 bonds (distance) P-C4' energy: -43.090 flat angles C4'-P-C4' energy: -48.116 flat angles P-C4'-P energy: -35.498 tors. eta vs tors. theta energy: -68.536 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: 3, replica: 4 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -711.489829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.489829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.489829 (E_RNA) where: Base-Base interactions energy: -467.895 where: short stacking energy: -220.705 Base-Backbone interact. energy: -1.605 local terms energy: -241.989837 where: bonds (distance) C4'-P energy: -44.839 bonds (distance) P-C4' energy: -46.818 flat angles C4'-P-C4' energy: -46.135 flat angles P-C4'-P energy: -34.393 tors. eta vs tors. theta energy: -69.804 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: 8 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -632.330439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.330439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.330439 (E_RNA) where: Base-Base interactions energy: -417.868 where: short stacking energy: -181.216 Base-Backbone interact. energy: -1.543 local terms energy: -212.919698 where: bonds (distance) C4'-P energy: -44.787 bonds (distance) P-C4' energy: -42.510 flat angles C4'-P-C4' energy: -44.566 flat angles P-C4'-P energy: -32.358 tors. eta vs tors. theta energy: -48.698 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: 5 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -674.427203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.427203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.427203 (E_RNA) where: Base-Base interactions energy: -444.491 where: short stacking energy: -198.298 Base-Backbone interact. energy: -1.745 local terms energy: -228.190543 where: bonds (distance) C4'-P energy: -45.214 bonds (distance) P-C4' energy: -40.291 flat angles C4'-P-C4' energy: -47.900 flat angles P-C4'-P energy: -35.537 tors. eta vs tors. theta energy: -59.248 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: 6, replica: 6 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -484.099124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.099124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.099124 (E_RNA) where: Base-Base interactions energy: -304.170 where: short stacking energy: -164.273 Base-Backbone interact. energy: -1.374 local terms energy: -178.554866 where: bonds (distance) C4'-P energy: -40.144 bonds (distance) P-C4' energy: -41.699 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -31.573 tors. eta vs tors. theta energy: -31.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -453.901351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.901351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.901351 (E_RNA) where: Base-Base interactions energy: -294.474 where: short stacking energy: -142.299 Base-Backbone interact. energy: -0.694 local terms energy: -158.733108 where: bonds (distance) C4'-P energy: -34.561 bonds (distance) P-C4' energy: -36.159 flat angles C4'-P-C4' energy: -39.256 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -25.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -326.235510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.235510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.235510 (E_RNA) where: Base-Base interactions energy: -179.535 where: short stacking energy: -112.315 Base-Backbone interact. energy: -2.977 local terms energy: -143.723385 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -32.531 flat angles C4'-P-C4' energy: -42.601 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -12.990 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: 3 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -237.670445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.670445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.670445 (E_RNA) where: Base-Base interactions energy: -96.992 where: short stacking energy: -90.668 Base-Backbone interact. energy: -0.599 local terms energy: -140.079682 where: bonds (distance) C4'-P energy: -39.518 bonds (distance) P-C4' energy: -37.316 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -12.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -207.052627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.052627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.052627 (E_RNA) where: Base-Base interactions energy: -72.638 where: short stacking energy: -67.148 Base-Backbone interact. energy: -0.209 local terms energy: -134.205650 where: bonds (distance) C4'-P energy: -33.323 bonds (distance) P-C4' energy: -45.011 flat angles C4'-P-C4' energy: -38.261 flat angles P-C4'-P energy: -23.174 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: 2 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -777.718216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.718216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.718216 (E_RNA) where: Base-Base interactions energy: -533.467 where: short stacking energy: -236.020 Base-Backbone interact. energy: -1.775 local terms energy: -242.476523 where: bonds (distance) C4'-P energy: -45.918 bonds (distance) P-C4' energy: -43.284 flat angles C4'-P-C4' energy: -51.752 flat angles P-C4'-P energy: -34.373 tors. eta vs tors. theta energy: -67.149 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: 2, replica: 1 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -771.223601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.223601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.223601 (E_RNA) where: Base-Base interactions energy: -520.109 where: short stacking energy: -237.818 Base-Backbone interact. energy: -0.208 local terms energy: -250.906690 where: bonds (distance) C4'-P energy: -48.396 bonds (distance) P-C4' energy: -46.487 flat angles C4'-P-C4' energy: -49.336 flat angles P-C4'-P energy: -38.622 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: 3, replica: 4 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -735.205135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.205135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.205135 (E_RNA) where: Base-Base interactions energy: -486.315 where: short stacking energy: -220.637 Base-Backbone interact. energy: -0.642 local terms energy: -248.248635 where: bonds (distance) C4'-P energy: -48.133 bonds (distance) P-C4' energy: -41.876 flat angles C4'-P-C4' energy: -52.413 flat angles P-C4'-P energy: -36.008 tors. eta vs tors. theta energy: -69.818 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: 4, replica: 8 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -643.302479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.302479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.302479 (E_RNA) where: Base-Base interactions energy: -443.521 where: short stacking energy: -192.268 Base-Backbone interact. energy: -1.295 local terms energy: -198.487029 where: bonds (distance) C4'-P energy: -40.296 bonds (distance) P-C4' energy: -40.505 flat angles C4'-P-C4' energy: -48.451 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -44.365 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: 5, replica: 5 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -694.892866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.892866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.892866 (E_RNA) where: Base-Base interactions energy: -481.042 where: short stacking energy: -220.227 Base-Backbone interact. energy: -0.184 local terms energy: -213.666951 where: bonds (distance) C4'-P energy: -31.798 bonds (distance) P-C4' energy: -37.739 flat angles C4'-P-C4' energy: -48.384 flat angles P-C4'-P energy: -31.893 tors. eta vs tors. theta energy: -63.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -518.376450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.376450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.376450 (E_RNA) where: Base-Base interactions energy: -326.999 where: short stacking energy: -160.625 Base-Backbone interact. energy: 0.724 local terms energy: -192.101652 where: bonds (distance) C4'-P energy: -33.383 bonds (distance) P-C4' energy: -44.122 flat angles C4'-P-C4' energy: -46.582 flat angles P-C4'-P energy: -28.600 tors. eta vs tors. theta energy: -39.414 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: 7 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -417.570271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.570271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.570271 (E_RNA) where: Base-Base interactions energy: -254.641 where: short stacking energy: -122.181 Base-Backbone interact. energy: -2.378 local terms energy: -160.551699 where: bonds (distance) C4'-P energy: -42.120 bonds (distance) P-C4' energy: -45.815 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -27.841 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: 8, replica: 10 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -305.493571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.493571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.493571 (E_RNA) where: Base-Base interactions energy: -161.963 where: short stacking energy: -89.072 Base-Backbone interact. energy: 1.429 local terms energy: -144.958831 where: bonds (distance) C4'-P energy: -41.803 bonds (distance) P-C4' energy: -40.229 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -27.749 tors. eta vs tors. theta energy: -4.961 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: 3 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -220.819830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.819830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.819830 (E_RNA) where: Base-Base interactions energy: -81.383 where: short stacking energy: -79.978 Base-Backbone interact. energy: -0.458 local terms energy: -138.979673 where: bonds (distance) C4'-P energy: -41.423 bonds (distance) P-C4' energy: -39.584 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -3.209 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: 10, replica: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -203.774684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.774684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.774684 (E_RNA) where: Base-Base interactions energy: -66.557 where: short stacking energy: -62.967 Base-Backbone interact. energy: 0.479 local terms energy: -137.696997 where: bonds (distance) C4'-P energy: -33.664 bonds (distance) P-C4' energy: -46.039 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -2.058 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: 2 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -782.879895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.879895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.879895 (E_RNA) where: Base-Base interactions energy: -547.877 where: short stacking energy: -231.590 Base-Backbone interact. energy: -0.932 local terms energy: -234.071291 where: bonds (distance) C4'-P energy: -42.450 bonds (distance) P-C4' energy: -46.201 flat angles C4'-P-C4' energy: -48.609 flat angles P-C4'-P energy: -27.076 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: 2, replica: 1 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -756.931598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.931598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.931598 (E_RNA) where: Base-Base interactions energy: -526.514 where: short stacking energy: -241.215 Base-Backbone interact. energy: 2.818 local terms energy: -233.235844 where: bonds (distance) C4'-P energy: -37.486 bonds (distance) P-C4' energy: -41.232 flat angles C4'-P-C4' energy: -55.784 flat angles P-C4'-P energy: -29.077 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: 4 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -734.338411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.338411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.338411 (E_RNA) where: Base-Base interactions energy: -492.164 where: short stacking energy: -234.763 Base-Backbone interact. energy: -1.958 local terms energy: -240.216184 where: bonds (distance) C4'-P energy: -38.859 bonds (distance) P-C4' energy: -43.270 flat angles C4'-P-C4' energy: -53.085 flat angles P-C4'-P energy: -36.026 tors. eta vs tors. theta energy: -68.977 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: 5 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -664.904384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.904384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.904384 (E_RNA) where: Base-Base interactions energy: -456.739 where: short stacking energy: -204.757 Base-Backbone interact. energy: -0.368 local terms energy: -207.797322 where: bonds (distance) C4'-P energy: -36.823 bonds (distance) P-C4' energy: -33.041 flat angles C4'-P-C4' energy: -52.208 flat angles P-C4'-P energy: -31.442 tors. eta vs tors. theta energy: -54.284 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: 8 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -617.747188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.747188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.747188 (E_RNA) where: Base-Base interactions energy: -410.453 where: short stacking energy: -185.459 Base-Backbone interact. energy: -1.957 local terms energy: -205.337288 where: bonds (distance) C4'-P energy: -36.960 bonds (distance) P-C4' energy: -49.551 flat angles C4'-P-C4' energy: -47.317 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: -43.574 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: 6, replica: 7 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -469.055783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.055783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.055783 (E_RNA) where: Base-Base interactions energy: -291.640 where: short stacking energy: -156.075 Base-Backbone interact. energy: -0.157 local terms energy: -177.258922 where: bonds (distance) C4'-P energy: -43.774 bonds (distance) P-C4' energy: -43.947 flat angles C4'-P-C4' energy: -35.236 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -30.595 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: 7, replica: 6 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -474.690393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.690393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.690393 (E_RNA) where: Base-Base interactions energy: -286.650 where: short stacking energy: -134.573 Base-Backbone interact. energy: -0.266 local terms energy: -187.774266 where: bonds (distance) C4'-P energy: -42.640 bonds (distance) P-C4' energy: -43.041 flat angles C4'-P-C4' energy: -36.318 flat angles P-C4'-P energy: -30.369 tors. eta vs tors. theta energy: -35.406 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: 8, replica: 10 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -314.921407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.921407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.921407 (E_RNA) where: Base-Base interactions energy: -187.192 where: short stacking energy: -99.639 Base-Backbone interact. energy: -1.149 local terms energy: -126.580076 where: bonds (distance) C4'-P energy: -37.194 bonds (distance) P-C4' energy: -35.695 flat angles C4'-P-C4' energy: -40.073 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -1.867 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: 3 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -205.855898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.855898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.855898 (E_RNA) where: Base-Base interactions energy: -63.004 where: short stacking energy: -55.938 Base-Backbone interact. energy: -0.467 local terms energy: -142.384894 where: bonds (distance) C4'-P energy: -42.628 bonds (distance) P-C4' energy: -40.511 flat angles C4'-P-C4' energy: -36.628 flat angles P-C4'-P energy: -28.943 tors. eta vs tors. theta energy: 6.325 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: 10, replica: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -234.617685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.617685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.617685 (E_RNA) where: Base-Base interactions energy: -100.596 where: short stacking energy: -71.511 Base-Backbone interact. energy: -1.525 local terms energy: -132.496147 where: bonds (distance) C4'-P energy: -41.338 bonds (distance) P-C4' energy: -41.170 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -20.097 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: 1 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -758.958385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.958385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.958385 (E_RNA) where: Base-Base interactions energy: -519.533 where: short stacking energy: -224.423 Base-Backbone interact. energy: -1.493 local terms energy: -237.932855 where: bonds (distance) C4'-P energy: -48.505 bonds (distance) P-C4' energy: -47.036 flat angles C4'-P-C4' energy: -47.517 flat angles P-C4'-P energy: -28.723 tors. eta vs tors. theta energy: -66.152 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: 2, replica: 2 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -768.161896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.161896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.161896 (E_RNA) where: Base-Base interactions energy: -525.865 where: short stacking energy: -230.129 Base-Backbone interact. energy: -1.303 local terms energy: -240.994370 where: bonds (distance) C4'-P energy: -40.687 bonds (distance) P-C4' energy: -39.599 flat angles C4'-P-C4' energy: -53.185 flat angles P-C4'-P energy: -37.318 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: 3, replica: 4 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -738.003848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.003848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.003848 (E_RNA) where: Base-Base interactions energy: -492.452 where: short stacking energy: -234.631 Base-Backbone interact. energy: -0.013 local terms energy: -245.539546 where: bonds (distance) C4'-P energy: -47.465 bonds (distance) P-C4' energy: -46.578 flat angles C4'-P-C4' energy: -48.287 flat angles P-C4'-P energy: -37.210 tors. eta vs tors. theta energy: -66.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -687.510460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.510460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.510460 (E_RNA) where: Base-Base interactions energy: -470.092 where: short stacking energy: -229.108 Base-Backbone interact. energy: -1.037 local terms energy: -216.382090 where: bonds (distance) C4'-P energy: -37.638 bonds (distance) P-C4' energy: -38.307 flat angles C4'-P-C4' energy: -47.380 flat angles P-C4'-P energy: -29.273 tors. eta vs tors. theta energy: -63.784 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: 5, replica: 8 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -605.226695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.226695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.226695 (E_RNA) where: Base-Base interactions energy: -393.346 where: short stacking energy: -184.270 Base-Backbone interact. energy: -1.112 local terms energy: -210.768675 where: bonds (distance) C4'-P energy: -47.691 bonds (distance) P-C4' energy: -36.936 flat angles C4'-P-C4' energy: -50.772 flat angles P-C4'-P energy: -33.174 tors. eta vs tors. theta energy: -42.196 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: 7 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -469.805539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.805539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.805539 (E_RNA) where: Base-Base interactions energy: -285.575 where: short stacking energy: -137.560 Base-Backbone interact. energy: -1.773 local terms energy: -182.457435 where: bonds (distance) C4'-P energy: -41.062 bonds (distance) P-C4' energy: -47.058 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -35.468 tors. eta vs tors. theta energy: -24.744 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: 7, replica: 6 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -422.546003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.546003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.546003 (E_RNA) where: Base-Base interactions energy: -248.392 where: short stacking energy: -126.612 Base-Backbone interact. energy: -2.800 local terms energy: -171.353795 where: bonds (distance) C4'-P energy: -40.825 bonds (distance) P-C4' energy: -43.269 flat angles C4'-P-C4' energy: -43.464 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -21.502 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: 10 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -345.383059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.383059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.383059 (E_RNA) where: Base-Base interactions energy: -192.693 where: short stacking energy: -111.374 Base-Backbone interact. energy: 0.271 local terms energy: -152.960325 where: bonds (distance) C4'-P energy: -41.903 bonds (distance) P-C4' energy: -37.217 flat angles C4'-P-C4' energy: -40.004 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -11.699 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: 9, replica: 3 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -242.590744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.590744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.590744 (E_RNA) where: Base-Base interactions energy: -84.409 where: short stacking energy: -77.996 Base-Backbone interact. energy: 0.286 local terms energy: -158.467374 where: bonds (distance) C4'-P energy: -43.738 bonds (distance) P-C4' energy: -50.043 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -4.883 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: 10, replica: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -190.299129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.299129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.299129 (E_RNA) where: Base-Base interactions energy: -72.150 where: short stacking energy: -60.991 Base-Backbone interact. energy: 6.970 local terms energy: -125.118909 where: bonds (distance) C4'-P energy: -36.292 bonds (distance) P-C4' energy: -38.816 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -27.277 tors. eta vs tors. theta energy: 7.340 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: 1, replica: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -756.438373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.438373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.438373 (E_RNA) where: Base-Base interactions energy: -520.969 where: short stacking energy: -235.690 Base-Backbone interact. energy: -1.422 local terms energy: -234.047623 where: bonds (distance) C4'-P energy: -35.529 bonds (distance) P-C4' energy: -49.716 flat angles C4'-P-C4' energy: -51.208 flat angles P-C4'-P energy: -29.938 tors. eta vs tors. theta energy: -67.657 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: 4 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -755.962656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.962656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.962656 (E_RNA) where: Base-Base interactions energy: -525.238 where: short stacking energy: -231.384 Base-Backbone interact. energy: -0.185 local terms energy: -230.539766 where: bonds (distance) C4'-P energy: -39.849 bonds (distance) P-C4' energy: -38.506 flat angles C4'-P-C4' energy: -49.660 flat angles P-C4'-P energy: -34.936 tors. eta vs tors. theta energy: -67.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -755.555595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.555595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.555595 (E_RNA) where: Base-Base interactions energy: -524.346 where: short stacking energy: -236.496 Base-Backbone interact. energy: -1.540 local terms energy: -229.669314 where: bonds (distance) C4'-P energy: -35.507 bonds (distance) P-C4' energy: -47.715 flat angles C4'-P-C4' energy: -50.141 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -69.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -694.103453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.103453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.103453 (E_RNA) where: Base-Base interactions energy: -465.339 where: short stacking energy: -220.308 Base-Backbone interact. energy: -0.248 local terms energy: -228.516771 where: bonds (distance) C4'-P energy: -40.113 bonds (distance) P-C4' energy: -42.231 flat angles C4'-P-C4' energy: -48.178 flat angles P-C4'-P energy: -34.856 tors. eta vs tors. theta energy: -63.139 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: 5, replica: 8 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -588.342084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.342084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.342084 (E_RNA) where: Base-Base interactions energy: -382.018 where: short stacking energy: -172.969 Base-Backbone interact. energy: -1.737 local terms energy: -204.587529 where: bonds (distance) C4'-P energy: -31.862 bonds (distance) P-C4' energy: -41.991 flat angles C4'-P-C4' energy: -45.354 flat angles P-C4'-P energy: -39.298 tors. eta vs tors. theta energy: -46.082 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: 7 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -479.511224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.511224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.511224 (E_RNA) where: Base-Base interactions energy: -308.081 where: short stacking energy: -162.534 Base-Backbone interact. energy: -0.081 local terms energy: -171.349684 where: bonds (distance) C4'-P energy: -36.468 bonds (distance) P-C4' energy: -40.793 flat angles C4'-P-C4' energy: -42.245 flat angles P-C4'-P energy: -27.509 tors. eta vs tors. theta energy: -24.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -431.654752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.654752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.654752 (E_RNA) where: Base-Base interactions energy: -270.146 where: short stacking energy: -132.017 Base-Backbone interact. energy: 0.829 local terms energy: -162.337733 where: bonds (distance) C4'-P energy: -32.976 bonds (distance) P-C4' energy: -38.588 flat angles C4'-P-C4' energy: -40.618 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -23.500 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: 8, replica: 3 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -246.812515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.812515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.812515 (E_RNA) where: Base-Base interactions energy: -101.638 where: short stacking energy: -87.085 Base-Backbone interact. energy: 5.535 local terms energy: -150.708740 where: bonds (distance) C4'-P energy: -39.495 bonds (distance) P-C4' energy: -44.893 flat angles C4'-P-C4' energy: -45.846 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -6.759 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: 9, replica: 10 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -331.617968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.617968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.617968 (E_RNA) where: Base-Base interactions energy: -209.377 where: short stacking energy: -68.617 Base-Backbone interact. energy: 3.153 local terms energy: -125.393882 where: bonds (distance) C4'-P energy: -34.982 bonds (distance) P-C4' energy: -34.288 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: 1.362 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: 9 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -209.937684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.937684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.937684 (E_RNA) where: Base-Base interactions energy: -73.158 where: short stacking energy: -65.873 Base-Backbone interact. energy: 0.881 local terms energy: -137.661510 where: bonds (distance) C4'-P energy: -38.843 bonds (distance) P-C4' energy: -42.142 flat angles C4'-P-C4' energy: -35.360 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: 2.966 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: 1, replica: 1 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -771.400158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.400158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.400158 (E_RNA) where: Base-Base interactions energy: -521.442 where: short stacking energy: -250.139 Base-Backbone interact. energy: -0.912 local terms energy: -249.046102 where: bonds (distance) C4'-P energy: -44.706 bonds (distance) P-C4' energy: -47.252 flat angles C4'-P-C4' energy: -49.455 flat angles P-C4'-P energy: -33.943 tors. eta vs tors. theta energy: -73.689 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: 2, replica: 4 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -739.837044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.837044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.837044 (E_RNA) where: Base-Base interactions energy: -509.214 where: short stacking energy: -229.172 Base-Backbone interact. energy: -1.195 local terms energy: -229.428311 where: bonds (distance) C4'-P energy: -38.049 bonds (distance) P-C4' energy: -38.673 flat angles C4'-P-C4' energy: -45.983 flat angles P-C4'-P energy: -39.346 tors. eta vs tors. theta energy: -67.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -736.217181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.217181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.217181 (E_RNA) where: Base-Base interactions energy: -499.537 where: short stacking energy: -221.935 Base-Backbone interact. energy: -1.959 local terms energy: -234.721322 where: bonds (distance) C4'-P energy: -43.973 bonds (distance) P-C4' energy: -44.020 flat angles C4'-P-C4' energy: -43.027 flat angles P-C4'-P energy: -38.117 tors. eta vs tors. theta energy: -65.584 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: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -679.679407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.679407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.679407 (E_RNA) where: Base-Base interactions energy: -464.604 where: short stacking energy: -205.143 Base-Backbone interact. energy: -0.628 local terms energy: -214.447248 where: bonds (distance) C4'-P energy: -43.933 bonds (distance) P-C4' energy: -37.884 flat angles C4'-P-C4' energy: -45.898 flat angles P-C4'-P energy: -29.042 tors. eta vs tors. theta energy: -57.690 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: 8 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -562.709218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.709218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.709218 (E_RNA) where: Base-Base interactions energy: -386.429 where: short stacking energy: -178.276 Base-Backbone interact. energy: 2.090 local terms energy: -178.370454 where: bonds (distance) C4'-P energy: -39.821 bonds (distance) P-C4' energy: -38.213 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -42.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -519.654878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.654878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.654878 (E_RNA) where: Base-Base interactions energy: -320.803 where: short stacking energy: -149.880 Base-Backbone interact. energy: -0.610 local terms energy: -198.241570 where: bonds (distance) C4'-P energy: -42.262 bonds (distance) P-C4' energy: -44.242 flat angles C4'-P-C4' energy: -44.166 flat angles P-C4'-P energy: -31.012 tors. eta vs tors. theta energy: -36.560 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: 6 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -464.139713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.139713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.139713 (E_RNA) where: Base-Base interactions energy: -257.288 where: short stacking energy: -146.499 Base-Backbone interact. energy: -0.448 local terms energy: -206.403736 where: bonds (distance) C4'-P energy: -41.824 bonds (distance) P-C4' energy: -44.318 flat angles C4'-P-C4' energy: -48.078 flat angles P-C4'-P energy: -33.141 tors. eta vs tors. theta energy: -39.043 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: 8, replica: 3 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -306.144150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.144150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.144150 (E_RNA) where: Base-Base interactions energy: -150.015 where: short stacking energy: -100.207 Base-Backbone interact. energy: -0.200 local terms energy: -155.929550 where: bonds (distance) C4'-P energy: -34.394 bonds (distance) P-C4' energy: -37.991 flat angles C4'-P-C4' energy: -40.527 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -17.865 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: 244 Temperature: 1.300000 Total energy: -316.604495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.604495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.604495 (E_RNA) where: Base-Base interactions energy: -194.553 where: short stacking energy: -78.508 Base-Backbone interact. energy: -0.547 local terms energy: -121.504495 where: bonds (distance) C4'-P energy: -31.859 bonds (distance) P-C4' energy: -43.686 flat angles C4'-P-C4' energy: -37.611 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: 2.172 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: 10, replica: 9 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -209.863452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.863452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.863452 (E_RNA) where: Base-Base interactions energy: -82.847 where: short stacking energy: -71.316 Base-Backbone interact. energy: 0.890 local terms energy: -127.906431 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -42.726 flat angles C4'-P-C4' energy: -37.592 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -1.162 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: 1, replica: 1 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -775.715515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.715515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.715515 (E_RNA) where: Base-Base interactions energy: -511.995 where: short stacking energy: -239.587 Base-Backbone interact. energy: -0.255 local terms energy: -263.466034 where: bonds (distance) C4'-P energy: -48.314 bonds (distance) P-C4' energy: -47.839 flat angles C4'-P-C4' energy: -55.563 flat angles P-C4'-P energy: -38.388 tors. eta vs tors. theta energy: -73.362 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: 2, replica: 2 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -756.030919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.030919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.030919 (E_RNA) where: Base-Base interactions energy: -504.527 where: short stacking energy: -229.431 Base-Backbone interact. energy: -0.631 local terms energy: -250.872786 where: bonds (distance) C4'-P energy: -47.401 bonds (distance) P-C4' energy: -45.091 flat angles C4'-P-C4' energy: -52.862 flat angles P-C4'-P energy: -38.014 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: 3, replica: 4 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -731.990542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.990542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.990542 (E_RNA) where: Base-Base interactions energy: -480.263 where: short stacking energy: -231.919 Base-Backbone interact. energy: -0.415 local terms energy: -251.312992 where: bonds (distance) C4'-P energy: -52.330 bonds (distance) P-C4' energy: -46.110 flat angles C4'-P-C4' energy: -51.177 flat angles P-C4'-P energy: -39.542 tors. eta vs tors. theta energy: -62.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -660.165330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.165330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.165330 (E_RNA) where: Base-Base interactions energy: -453.402 where: short stacking energy: -208.717 Base-Backbone interact. energy: -0.460 local terms energy: -206.303462 where: bonds (distance) C4'-P energy: -35.645 bonds (distance) P-C4' energy: -40.558 flat angles C4'-P-C4' energy: -44.216 flat angles P-C4'-P energy: -30.739 tors. eta vs tors. theta energy: -55.146 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: 5, replica: 8 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -625.154884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.154884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.154884 (E_RNA) where: Base-Base interactions energy: -407.794 where: short stacking energy: -181.542 Base-Backbone interact. energy: -1.296 local terms energy: -216.065015 where: bonds (distance) C4'-P energy: -43.053 bonds (distance) P-C4' energy: -46.856 flat angles C4'-P-C4' energy: -44.877 flat angles P-C4'-P energy: -32.378 tors. eta vs tors. theta energy: -48.901 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: 6, replica: 7 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -509.514730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.514730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.514730 (E_RNA) where: Base-Base interactions energy: -313.666 where: short stacking energy: -154.146 Base-Backbone interact. energy: -0.853 local terms energy: -194.995346 where: bonds (distance) C4'-P energy: -45.436 bonds (distance) P-C4' energy: -40.169 flat angles C4'-P-C4' energy: -43.814 flat angles P-C4'-P energy: -30.300 tors. eta vs tors. theta energy: -35.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -418.704752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.704752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.704752 (E_RNA) where: Base-Base interactions energy: -249.917 where: short stacking energy: -133.008 Base-Backbone interact. energy: -1.955 local terms energy: -166.833139 where: bonds (distance) C4'-P energy: -31.602 bonds (distance) P-C4' energy: -45.205 flat angles C4'-P-C4' energy: -35.549 flat angles P-C4'-P energy: -28.770 tors. eta vs tors. theta energy: -25.707 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: 8, replica: 3 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -303.787759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.787759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.787759 (E_RNA) where: Base-Base interactions energy: -144.543 where: short stacking energy: -102.027 Base-Backbone interact. energy: -0.264 local terms energy: -158.980805 where: bonds (distance) C4'-P energy: -36.167 bonds (distance) P-C4' energy: -41.605 flat angles C4'-P-C4' energy: -39.312 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -19.299 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: 9, replica: 10 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -284.045286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.045286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.045286 (E_RNA) where: Base-Base interactions energy: -140.599 where: short stacking energy: -81.600 Base-Backbone interact. energy: -1.057 local terms energy: -142.389037 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -41.485 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -15.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -210.424153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.424153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.424153 (E_RNA) where: Base-Base interactions energy: -84.458 where: short stacking energy: -62.854 Base-Backbone interact. energy: -1.342 local terms energy: -124.624087 where: bonds (distance) C4'-P energy: -44.220 bonds (distance) P-C4' energy: -49.131 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -8.390 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: 1, replica: 2 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -769.788439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.788439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.788439 (E_RNA) where: Base-Base interactions energy: -533.287 where: short stacking energy: -238.597 Base-Backbone interact. energy: -0.564 local terms energy: -235.937326 where: bonds (distance) C4'-P energy: -41.001 bonds (distance) P-C4' energy: -38.054 flat angles C4'-P-C4' energy: -54.049 flat angles P-C4'-P energy: -37.741 tors. eta vs tors. theta energy: -65.093 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: 2, replica: 1 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -752.483993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.483993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.483993 (E_RNA) where: Base-Base interactions energy: -507.339 where: short stacking energy: -223.894 Base-Backbone interact. energy: -0.633 local terms energy: -244.512896 where: bonds (distance) C4'-P energy: -43.710 bonds (distance) P-C4' energy: -55.585 flat angles C4'-P-C4' energy: -40.573 flat angles P-C4'-P energy: -31.472 tors. eta vs tors. theta energy: -73.172 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: 3, replica: 4 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -759.668528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.668528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.668528 (E_RNA) where: Base-Base interactions energy: -512.500 where: short stacking energy: -240.537 Base-Backbone interact. energy: -1.311 local terms energy: -245.857841 where: bonds (distance) C4'-P energy: -48.007 bonds (distance) P-C4' energy: -43.036 flat angles C4'-P-C4' energy: -45.928 flat angles P-C4'-P energy: -38.260 tors. eta vs tors. theta energy: -70.627 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: 4, replica: 5 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -668.727855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.727855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.727855 (E_RNA) where: Base-Base interactions energy: -451.180 where: short stacking energy: -205.934 Base-Backbone interact. energy: -0.968 local terms energy: -216.580249 where: bonds (distance) C4'-P energy: -35.274 bonds (distance) P-C4' energy: -44.394 flat angles C4'-P-C4' energy: -51.578 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -59.145 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: 5, replica: 8 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -615.437749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.437749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.437749 (E_RNA) where: Base-Base interactions energy: -410.995 where: short stacking energy: -190.944 Base-Backbone interact. energy: 0.647 local terms energy: -205.090365 where: bonds (distance) C4'-P energy: -37.669 bonds (distance) P-C4' energy: -37.458 flat angles C4'-P-C4' energy: -48.822 flat angles P-C4'-P energy: -28.553 tors. eta vs tors. theta energy: -52.588 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: 7 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -501.600726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.600726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.600726 (E_RNA) where: Base-Base interactions energy: -318.144 where: short stacking energy: -154.097 Base-Backbone interact. energy: 0.055 local terms energy: -183.512505 where: bonds (distance) C4'-P energy: -38.226 bonds (distance) P-C4' energy: -37.788 flat angles C4'-P-C4' energy: -40.257 flat angles P-C4'-P energy: -29.763 tors. eta vs tors. theta energy: -37.480 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: 7, replica: 6 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -453.321809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.321809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.321809 (E_RNA) where: Base-Base interactions energy: -270.704 where: short stacking energy: -158.142 Base-Backbone interact. energy: 0.858 local terms energy: -183.476427 where: bonds (distance) C4'-P energy: -32.010 bonds (distance) P-C4' energy: -43.382 flat angles C4'-P-C4' energy: -39.532 flat angles P-C4'-P energy: -29.607 tors. eta vs tors. theta energy: -38.944 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: 8, replica: 3 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -219.491937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.491937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.491937 (E_RNA) where: Base-Base interactions energy: -82.768 where: short stacking energy: -79.323 Base-Backbone interact. energy: 1.105 local terms energy: -137.829371 where: bonds (distance) C4'-P energy: -34.298 bonds (distance) P-C4' energy: -48.041 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -0.858 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: 9, replica: 10 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -325.553876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.553876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.553876 (E_RNA) where: Base-Base interactions energy: -173.782 where: short stacking energy: -92.894 Base-Backbone interact. energy: -0.567 local terms energy: -151.205385 where: bonds (distance) C4'-P energy: -32.975 bonds (distance) P-C4' energy: -38.820 flat angles C4'-P-C4' energy: -39.506 flat angles P-C4'-P energy: -27.481 tors. eta vs tors. theta energy: -12.423 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: 10, replica: 9 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -218.964239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.964239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.964239 (E_RNA) where: Base-Base interactions energy: -86.455 where: short stacking energy: -62.594 Base-Backbone interact. energy: 0.761 local terms energy: -133.270514 where: bonds (distance) C4'-P energy: -36.621 bonds (distance) P-C4' energy: -48.023 flat angles C4'-P-C4' energy: -34.680 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: 2.605 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: 1, replica: 2 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -785.144498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.144498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.144498 (E_RNA) where: Base-Base interactions energy: -533.923 where: short stacking energy: -247.889 Base-Backbone interact. energy: -1.373 local terms energy: -249.848724 where: bonds (distance) C4'-P energy: -46.816 bonds (distance) P-C4' energy: -43.643 flat angles C4'-P-C4' energy: -50.749 flat angles P-C4'-P energy: -35.774 tors. eta vs tors. theta energy: -72.866 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: 2, replica: 1 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -750.379778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.379778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.379778 (E_RNA) where: Base-Base interactions energy: -523.884 where: short stacking energy: -235.305 Base-Backbone interact. energy: -1.500 local terms energy: -224.996600 where: bonds (distance) C4'-P energy: -41.340 bonds (distance) P-C4' energy: -37.083 flat angles C4'-P-C4' energy: -52.479 flat angles P-C4'-P energy: -27.985 tors. eta vs tors. theta energy: -66.110 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: 3, replica: 4 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -735.421863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.421863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.421863 (E_RNA) where: Base-Base interactions energy: -495.825 where: short stacking energy: -243.313 Base-Backbone interact. energy: -0.060 local terms energy: -239.537668 where: bonds (distance) C4'-P energy: -45.289 bonds (distance) P-C4' energy: -45.008 flat angles C4'-P-C4' energy: -46.733 flat angles P-C4'-P energy: -28.537 tors. eta vs tors. theta energy: -73.970 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: 4, replica: 8 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -636.216810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.216810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.216810 (E_RNA) where: Base-Base interactions energy: -420.535 where: short stacking energy: -200.990 Base-Backbone interact. energy: -0.738 local terms energy: -214.943758 where: bonds (distance) C4'-P energy: -40.619 bonds (distance) P-C4' energy: -40.619 flat angles C4'-P-C4' energy: -48.188 flat angles P-C4'-P energy: -32.681 tors. eta vs tors. theta energy: -52.836 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: 5 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -656.612437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.612437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.612437 (E_RNA) where: Base-Base interactions energy: -434.110 where: short stacking energy: -202.159 Base-Backbone interact. energy: 2.562 local terms energy: -225.064904 where: bonds (distance) C4'-P energy: -38.867 bonds (distance) P-C4' energy: -47.917 flat angles C4'-P-C4' energy: -54.752 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -60.849 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: 6, replica: 6 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -453.165996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.165996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.165996 (E_RNA) where: Base-Base interactions energy: -283.004 where: short stacking energy: -148.940 Base-Backbone interact. energy: 3.284 local terms energy: -173.446108 where: bonds (distance) C4'-P energy: -38.395 bonds (distance) P-C4' energy: -36.832 flat angles C4'-P-C4' energy: -41.125 flat angles P-C4'-P energy: -30.976 tors. eta vs tors. theta energy: -26.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -500.357354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.357354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.357354 (E_RNA) where: Base-Base interactions energy: -314.686 where: short stacking energy: -167.005 Base-Backbone interact. energy: -2.173 local terms energy: -183.498471 where: bonds (distance) C4'-P energy: -30.525 bonds (distance) P-C4' energy: -50.884 flat angles C4'-P-C4' energy: -41.106 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -36.572 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: 8, replica: 10 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -304.297007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.297007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.297007 (E_RNA) where: Base-Base interactions energy: -153.632 where: short stacking energy: -99.290 Base-Backbone interact. energy: 2.259 local terms energy: -152.924226 where: bonds (distance) C4'-P energy: -43.395 bonds (distance) P-C4' energy: -37.222 flat angles C4'-P-C4' energy: -39.876 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -11.669 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: 9, replica: 3 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -228.780438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.780438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.780438 (E_RNA) where: Base-Base interactions energy: -104.697 where: short stacking energy: -91.230 Base-Backbone interact. energy: 0.086 local terms energy: -124.170330 where: bonds (distance) C4'-P energy: -30.361 bonds (distance) P-C4' energy: -34.852 flat angles C4'-P-C4' energy: -38.509 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -2.835 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: 10, replica: 9 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -194.060314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.060314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.060314 (E_RNA) where: Base-Base interactions energy: -73.868 where: short stacking energy: -63.733 Base-Backbone interact. energy: -0.408 local terms energy: -119.784441 where: bonds (distance) C4'-P energy: -40.277 bonds (distance) P-C4' energy: -36.455 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: 6.398 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: 1, replica: 2 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -775.579324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.579324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.579324 (E_RNA) where: Base-Base interactions energy: -523.749 where: short stacking energy: -225.429 Base-Backbone interact. energy: -0.702 local terms energy: -251.128562 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -46.826 flat angles C4'-P-C4' energy: -51.623 flat angles P-C4'-P energy: -37.333 tors. eta vs tors. theta energy: -76.529 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: 2, replica: 1 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -761.985377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.985377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.985377 (E_RNA) where: Base-Base interactions energy: -522.531 where: short stacking energy: -238.013 Base-Backbone interact. energy: 1.232 local terms energy: -240.685937 where: bonds (distance) C4'-P energy: -47.133 bonds (distance) P-C4' energy: -49.176 flat angles C4'-P-C4' energy: -52.546 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -68.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -731.006874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.006874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.006874 (E_RNA) where: Base-Base interactions energy: -496.193 where: short stacking energy: -232.770 Base-Backbone interact. energy: -0.616 local terms energy: -234.197580 where: bonds (distance) C4'-P energy: -40.829 bonds (distance) P-C4' energy: -42.498 flat angles C4'-P-C4' energy: -52.945 flat angles P-C4'-P energy: -31.570 tors. eta vs tors. theta energy: -66.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -634.260642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.260642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.260642 (E_RNA) where: Base-Base interactions energy: -428.737 where: short stacking energy: -188.081 Base-Backbone interact. energy: -4.438 local terms energy: -201.085411 where: bonds (distance) C4'-P energy: -45.572 bonds (distance) P-C4' energy: -42.092 flat angles C4'-P-C4' energy: -43.899 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -43.931 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: 5 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -670.416451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.416451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.416451 (E_RNA) where: Base-Base interactions energy: -454.130 where: short stacking energy: -199.170 Base-Backbone interact. energy: 0.263 local terms energy: -216.549938 where: bonds (distance) C4'-P energy: -44.136 bonds (distance) P-C4' energy: -41.028 flat angles C4'-P-C4' energy: -47.923 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -57.648 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: 6 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -456.474290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.474290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.474290 (E_RNA) where: Base-Base interactions energy: -271.299 where: short stacking energy: -125.062 Base-Backbone interact. energy: 0.115 local terms energy: -185.289861 where: bonds (distance) C4'-P energy: -34.405 bonds (distance) P-C4' energy: -47.398 flat angles C4'-P-C4' energy: -37.022 flat angles P-C4'-P energy: -32.605 tors. eta vs tors. theta energy: -33.860 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: 7 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -489.912636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.912636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.912636 (E_RNA) where: Base-Base interactions energy: -300.890 where: short stacking energy: -146.057 Base-Backbone interact. energy: -0.770 local terms energy: -188.251936 where: bonds (distance) C4'-P energy: -35.103 bonds (distance) P-C4' energy: -47.102 flat angles C4'-P-C4' energy: -38.653 flat angles P-C4'-P energy: -33.089 tors. eta vs tors. theta energy: -34.305 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: 10 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -310.269388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.269388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.269388 (E_RNA) where: Base-Base interactions energy: -178.729 where: short stacking energy: -106.299 Base-Backbone interact. energy: 2.903 local terms energy: -134.442800 where: bonds (distance) C4'-P energy: -31.494 bonds (distance) P-C4' energy: -36.623 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -14.991 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: 9 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -219.909506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.909506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.909506 (E_RNA) where: Base-Base interactions energy: -81.457 where: short stacking energy: -69.924 Base-Backbone interact. energy: 1.615 local terms energy: -140.066943 where: bonds (distance) C4'-P energy: -31.990 bonds (distance) P-C4' energy: -36.146 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -31.471 tors. eta vs tors. theta energy: -11.658 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: 3 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -223.677696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.677696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.677696 (E_RNA) where: Base-Base interactions energy: -78.571 where: short stacking energy: -76.370 Base-Backbone interact. energy: -0.667 local terms energy: -144.439220 where: bonds (distance) C4'-P energy: -39.367 bonds (distance) P-C4' energy: -44.698 flat angles C4'-P-C4' energy: -35.792 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: 2.571 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: 1, replica: 2 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -771.985658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.985658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.985658 (E_RNA) where: Base-Base interactions energy: -523.152 where: short stacking energy: -242.774 Base-Backbone interact. energy: -0.786 local terms energy: -248.047783 where: bonds (distance) C4'-P energy: -47.999 bonds (distance) P-C4' energy: -52.392 flat angles C4'-P-C4' energy: -49.804 flat angles P-C4'-P energy: -27.559 tors. eta vs tors. theta energy: -70.293 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: 2, replica: 4 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -709.517489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.517489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.517489 (E_RNA) where: Base-Base interactions energy: -464.933 where: short stacking energy: -212.574 Base-Backbone interact. energy: -1.617 local terms energy: -242.967816 where: bonds (distance) C4'-P energy: -39.873 bonds (distance) P-C4' energy: -53.745 flat angles C4'-P-C4' energy: -47.001 flat angles P-C4'-P energy: -34.557 tors. eta vs tors. theta energy: -67.792 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: 3, replica: 1 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -732.087291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.087291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.087291 (E_RNA) where: Base-Base interactions energy: -493.748 where: short stacking energy: -231.333 Base-Backbone interact. energy: -1.280 local terms energy: -237.059438 where: bonds (distance) C4'-P energy: -41.648 bonds (distance) P-C4' energy: -45.025 flat angles C4'-P-C4' energy: -46.879 flat angles P-C4'-P energy: -38.156 tors. eta vs tors. theta energy: -65.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -693.368307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.368307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.368307 (E_RNA) where: Base-Base interactions energy: -468.230 where: short stacking energy: -224.937 Base-Backbone interact. energy: -3.309 local terms energy: -221.829744 where: bonds (distance) C4'-P energy: -44.660 bonds (distance) P-C4' energy: -38.092 flat angles C4'-P-C4' energy: -42.397 flat angles P-C4'-P energy: -35.403 tors. eta vs tors. theta energy: -61.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -597.221468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.221468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.221468 (E_RNA) where: Base-Base interactions energy: -389.092 where: short stacking energy: -178.149 Base-Backbone interact. energy: -0.474 local terms energy: -207.655680 where: bonds (distance) C4'-P energy: -35.045 bonds (distance) P-C4' energy: -35.042 flat angles C4'-P-C4' energy: -49.946 flat angles P-C4'-P energy: -39.073 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: 6 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -477.094303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.094303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.094303 (E_RNA) where: Base-Base interactions energy: -295.316 where: short stacking energy: -163.793 Base-Backbone interact. energy: -0.892 local terms energy: -180.886362 where: bonds (distance) C4'-P energy: -32.065 bonds (distance) P-C4' energy: -37.156 flat angles C4'-P-C4' energy: -43.356 flat angles P-C4'-P energy: -33.131 tors. eta vs tors. theta energy: -35.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -484.296926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.296926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.296926 (E_RNA) where: Base-Base interactions energy: -299.955 where: short stacking energy: -139.627 Base-Backbone interact. energy: -0.734 local terms energy: -183.607557 where: bonds (distance) C4'-P energy: -37.887 bonds (distance) P-C4' energy: -40.365 flat angles C4'-P-C4' energy: -44.327 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -33.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -307.490482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.490482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.490482 (E_RNA) where: Base-Base interactions energy: -158.598 where: short stacking energy: -105.260 Base-Backbone interact. energy: -0.180 local terms energy: -148.712020 where: bonds (distance) C4'-P energy: -46.618 bonds (distance) P-C4' energy: -34.878 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -7.721 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: 9 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -269.119085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.119085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.119085 (E_RNA) where: Base-Base interactions energy: -126.345 where: short stacking energy: -88.138 Base-Backbone interact. energy: -0.773 local terms energy: -142.000714 where: bonds (distance) C4'-P energy: -39.079 bonds (distance) P-C4' energy: -40.358 flat angles C4'-P-C4' energy: -37.617 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -1.950 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: 3 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -202.282925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.282925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.282925 (E_RNA) where: Base-Base interactions energy: -79.234 where: short stacking energy: -62.380 Base-Backbone interact. energy: -1.423 local terms energy: -121.625911 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -37.491 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: 0.918 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: 2 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -798.478767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.478767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.478767 (E_RNA) where: Base-Base interactions energy: -552.113 where: short stacking energy: -246.857 Base-Backbone interact. energy: -0.720 local terms energy: -245.645494 where: bonds (distance) C4'-P energy: -42.476 bonds (distance) P-C4' energy: -38.550 flat angles C4'-P-C4' energy: -51.095 flat angles P-C4'-P energy: -42.512 tors. eta vs tors. theta energy: -71.013 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: 4 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -716.475407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.475407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.475407 (E_RNA) where: Base-Base interactions energy: -485.193 where: short stacking energy: -224.506 Base-Backbone interact. energy: -1.642 local terms energy: -229.641151 where: bonds (distance) C4'-P energy: -37.392 bonds (distance) P-C4' energy: -48.545 flat angles C4'-P-C4' energy: -48.685 flat angles P-C4'-P energy: -32.072 tors. eta vs tors. theta energy: -62.946 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: 250 Temperature: 1.000000 Total energy: -736.390084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.390084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.390084 (E_RNA) where: Base-Base interactions energy: -498.250 where: short stacking energy: -229.362 Base-Backbone interact. energy: -0.527 local terms energy: -237.613351 where: bonds (distance) C4'-P energy: -41.102 bonds (distance) P-C4' energy: -41.518 flat angles C4'-P-C4' energy: -48.987 flat angles P-C4'-P energy: -35.406 tors. eta vs tors. theta energy: -70.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -723.792844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.792844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.792844 (E_RNA) where: Base-Base interactions energy: -493.077 where: short stacking energy: -228.823 Base-Backbone interact. energy: -2.226 local terms energy: -228.489750 where: bonds (distance) C4'-P energy: -30.769 bonds (distance) P-C4' energy: -51.238 flat angles C4'-P-C4' energy: -49.446 flat angles P-C4'-P energy: -29.484 tors. eta vs tors. theta energy: -67.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -573.276729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.276729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.276729 (E_RNA) where: Base-Base interactions energy: -374.190 where: short stacking energy: -169.020 Base-Backbone interact. energy: 0.697 local terms energy: -199.783845 where: bonds (distance) C4'-P energy: -38.344 bonds (distance) P-C4' energy: -47.328 flat angles C4'-P-C4' energy: -42.539 flat angles P-C4'-P energy: -34.533 tors. eta vs tors. theta energy: -37.039 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: 6 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -440.253561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.253561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.253561 (E_RNA) where: Base-Base interactions energy: -273.049 where: short stacking energy: -165.721 Base-Backbone interact. energy: 2.489 local terms energy: -169.693737 where: bonds (distance) C4'-P energy: -40.869 bonds (distance) P-C4' energy: -35.645 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -38.747 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: 7 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -490.960454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.960454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.960454 (E_RNA) where: Base-Base interactions energy: -310.492 where: short stacking energy: -137.517 Base-Backbone interact. energy: -1.387 local terms energy: -179.081126 where: bonds (distance) C4'-P energy: -44.180 bonds (distance) P-C4' energy: -35.113 flat angles C4'-P-C4' energy: -39.218 flat angles P-C4'-P energy: -34.249 tors. eta vs tors. theta energy: -26.321 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: 250 Temperature: 1.250000 Total energy: -332.065245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.065245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.065245 (E_RNA) where: Base-Base interactions energy: -168.046 where: short stacking energy: -103.166 Base-Backbone interact. energy: -0.067 local terms energy: -163.951690 where: bonds (distance) C4'-P energy: -40.504 bonds (distance) P-C4' energy: -39.798 flat angles C4'-P-C4' energy: -39.617 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -18.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -240.758763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.758763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.758763 (E_RNA) where: Base-Base interactions energy: -101.906 where: short stacking energy: -77.249 Base-Backbone interact. energy: 0.307 local terms energy: -139.159832 where: bonds (distance) C4'-P energy: -39.960 bonds (distance) P-C4' energy: -42.550 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: 3.703 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: 10, replica: 3 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -244.129193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.129193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.129193 (E_RNA) where: Base-Base interactions energy: -111.686 where: short stacking energy: -87.928 Base-Backbone interact. energy: -1.832 local terms energy: -130.611369 where: bonds (distance) C4'-P energy: -35.412 bonds (distance) P-C4' energy: -39.527 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -21.360 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: 1, replica: 2 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -787.039676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.039676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.039676 (E_RNA) where: Base-Base interactions energy: -547.667 where: short stacking energy: -234.444 Base-Backbone interact. energy: -0.879 local terms energy: -238.493643 where: bonds (distance) C4'-P energy: -43.757 bonds (distance) P-C4' energy: -50.440 flat angles C4'-P-C4' energy: -48.949 flat angles P-C4'-P energy: -32.895 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: 2, replica: 1 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -771.009416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.009416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.009416 (E_RNA) where: Base-Base interactions energy: -520.396 where: short stacking energy: -247.792 Base-Backbone interact. energy: -0.498 local terms energy: -250.114673 where: bonds (distance) C4'-P energy: -48.980 bonds (distance) P-C4' energy: -43.172 flat angles C4'-P-C4' energy: -53.271 flat angles P-C4'-P energy: -33.943 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: 3, replica: 4 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -694.602359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.602359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.602359 (E_RNA) where: Base-Base interactions energy: -478.554 where: short stacking energy: -216.602 Base-Backbone interact. energy: -0.995 local terms energy: -215.053956 where: bonds (distance) C4'-P energy: -38.710 bonds (distance) P-C4' energy: -41.775 flat angles C4'-P-C4' energy: -46.674 flat angles P-C4'-P energy: -27.321 tors. eta vs tors. theta energy: -60.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -695.985185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.985185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.985185 (E_RNA) where: Base-Base interactions energy: -462.430 where: short stacking energy: -199.149 Base-Backbone interact. energy: -1.553 local terms energy: -232.002658 where: bonds (distance) C4'-P energy: -47.676 bonds (distance) P-C4' energy: -42.574 flat angles C4'-P-C4' energy: -45.712 flat angles P-C4'-P energy: -32.505 tors. eta vs tors. theta energy: -63.535 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: 8 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -612.201930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.201930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.201930 (E_RNA) where: Base-Base interactions energy: -407.498 where: short stacking energy: -200.846 Base-Backbone interact. energy: -0.391 local terms energy: -204.312966 where: bonds (distance) C4'-P energy: -43.834 bonds (distance) P-C4' energy: -40.629 flat angles C4'-P-C4' energy: -39.739 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -55.283 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: 6, replica: 7 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -509.099021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.099021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.099021 (E_RNA) where: Base-Base interactions energy: -327.902 where: short stacking energy: -147.978 Base-Backbone interact. energy: -1.379 local terms energy: -179.818728 where: bonds (distance) C4'-P energy: -40.782 bonds (distance) P-C4' energy: -50.859 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -27.293 tors. eta vs tors. theta energy: -31.744 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: 7, replica: 6 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -448.079010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.079010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.079010 (E_RNA) where: Base-Base interactions energy: -260.137 where: short stacking energy: -146.875 Base-Backbone interact. energy: -0.654 local terms energy: -187.287563 where: bonds (distance) C4'-P energy: -48.114 bonds (distance) P-C4' energy: -35.908 flat angles C4'-P-C4' energy: -36.486 flat angles P-C4'-P energy: -31.318 tors. eta vs tors. theta energy: -35.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -356.041176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.041176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.041176 (E_RNA) where: Base-Base interactions energy: -193.929 where: short stacking energy: -100.549 Base-Backbone interact. energy: -1.126 local terms energy: -160.985922 where: bonds (distance) C4'-P energy: -50.589 bonds (distance) P-C4' energy: -40.930 flat angles C4'-P-C4' energy: -37.874 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -6.465 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: 9 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -222.389748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.389748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.389748 (E_RNA) where: Base-Base interactions energy: -93.439 where: short stacking energy: -72.324 Base-Backbone interact. energy: -0.894 local terms energy: -128.057115 where: bonds (distance) C4'-P energy: -46.649 bonds (distance) P-C4' energy: -36.754 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: 3.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -208.393513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.393513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.393513 (E_RNA) where: Base-Base interactions energy: -75.041 where: short stacking energy: -75.762 Base-Backbone interact. energy: -0.016 local terms energy: -133.337036 where: bonds (distance) C4'-P energy: -31.147 bonds (distance) P-C4' energy: -41.426 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -3.065 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: 1, replica: 1 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -786.849743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.849743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.849743 (E_RNA) where: Base-Base interactions energy: -535.355 where: short stacking energy: -237.990 Base-Backbone interact. energy: 0.524 local terms energy: -252.018212 where: bonds (distance) C4'-P energy: -42.223 bonds (distance) P-C4' energy: -51.471 flat angles C4'-P-C4' energy: -49.445 flat angles P-C4'-P energy: -35.196 tors. eta vs tors. theta energy: -73.684 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: 2 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -771.747753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.747753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.747753 (E_RNA) where: Base-Base interactions energy: -525.055 where: short stacking energy: -213.146 Base-Backbone interact. energy: -0.290 local terms energy: -246.403325 where: bonds (distance) C4'-P energy: -42.792 bonds (distance) P-C4' energy: -51.498 flat angles C4'-P-C4' energy: -55.192 flat angles P-C4'-P energy: -33.836 tors. eta vs tors. theta energy: -63.086 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: 3, replica: 5 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -721.286357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.286357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.286357 (E_RNA) where: Base-Base interactions energy: -486.787 where: short stacking energy: -223.551 Base-Backbone interact. energy: -0.776 local terms energy: -233.723074 where: bonds (distance) C4'-P energy: -43.726 bonds (distance) P-C4' energy: -44.620 flat angles C4'-P-C4' energy: -51.463 flat angles P-C4'-P energy: -28.404 tors. eta vs tors. theta energy: -65.511 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: 4, replica: 4 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -669.696943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.696943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.696943 (E_RNA) where: Base-Base interactions energy: -434.618 where: short stacking energy: -195.401 Base-Backbone interact. energy: -0.177 local terms energy: -234.901322 where: bonds (distance) C4'-P energy: -48.417 bonds (distance) P-C4' energy: -45.743 flat angles C4'-P-C4' energy: -44.412 flat angles P-C4'-P energy: -36.764 tors. eta vs tors. theta energy: -59.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -639.332012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.332012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.332012 (E_RNA) where: Base-Base interactions energy: -435.793 where: short stacking energy: -192.889 Base-Backbone interact. energy: -0.861 local terms energy: -202.678619 where: bonds (distance) C4'-P energy: -32.466 bonds (distance) P-C4' energy: -38.827 flat angles C4'-P-C4' energy: -51.150 flat angles P-C4'-P energy: -30.940 tors. eta vs tors. theta energy: -49.295 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: 7 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -522.184193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.184193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.184193 (E_RNA) where: Base-Base interactions energy: -337.614 where: short stacking energy: -157.201 Base-Backbone interact. energy: -0.731 local terms energy: -183.839324 where: bonds (distance) C4'-P energy: -43.263 bonds (distance) P-C4' energy: -36.027 flat angles C4'-P-C4' energy: -42.761 flat angles P-C4'-P energy: -30.948 tors. eta vs tors. theta energy: -30.840 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: 7, replica: 6 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -409.638749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.638749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.638749 (E_RNA) where: Base-Base interactions energy: -244.600 where: short stacking energy: -113.779 Base-Backbone interact. energy: -1.046 local terms energy: -163.992932 where: bonds (distance) C4'-P energy: -44.713 bonds (distance) P-C4' energy: -42.729 flat angles C4'-P-C4' energy: -35.406 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -19.685 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: 10 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -323.721613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.721613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.721613 (E_RNA) where: Base-Base interactions energy: -177.164 where: short stacking energy: -105.817 Base-Backbone interact. energy: -0.788 local terms energy: -145.769278 where: bonds (distance) C4'-P energy: -37.884 bonds (distance) P-C4' energy: -34.425 flat angles C4'-P-C4' energy: -35.403 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -13.249 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: 9, replica: 9 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -223.672990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.672990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.672990 (E_RNA) where: Base-Base interactions energy: -100.448 where: short stacking energy: -71.383 Base-Backbone interact. energy: -1.414 local terms energy: -121.811232 where: bonds (distance) C4'-P energy: -35.096 bonds (distance) P-C4' energy: -41.047 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: 8.307 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: 3 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -246.375932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.375932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.375932 (E_RNA) where: Base-Base interactions energy: -110.941 where: short stacking energy: -84.960 Base-Backbone interact. energy: 0.993 local terms energy: -136.428480 where: bonds (distance) C4'-P energy: -33.706 bonds (distance) P-C4' energy: -40.894 flat angles C4'-P-C4' energy: -41.634 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -8.533 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: 1 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -776.859624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.859624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.859624 (E_RNA) where: Base-Base interactions energy: -538.586 where: short stacking energy: -236.355 Base-Backbone interact. energy: -0.486 local terms energy: -237.788198 where: bonds (distance) C4'-P energy: -45.284 bonds (distance) P-C4' energy: -38.581 flat angles C4'-P-C4' energy: -50.403 flat angles P-C4'-P energy: -38.740 tors. eta vs tors. theta energy: -64.781 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: 2, replica: 2 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -778.853572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.853572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.853572 (E_RNA) where: Base-Base interactions energy: -534.169 where: short stacking energy: -233.466 Base-Backbone interact. energy: -2.368 local terms energy: -242.316572 where: bonds (distance) C4'-P energy: -44.365 bonds (distance) P-C4' energy: -42.176 flat angles C4'-P-C4' energy: -49.093 flat angles P-C4'-P energy: -35.499 tors. eta vs tors. theta energy: -71.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -736.100995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.100995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.100995 (E_RNA) where: Base-Base interactions energy: -500.408 where: short stacking energy: -216.145 Base-Backbone interact. energy: 0.048 local terms energy: -235.740112 where: bonds (distance) C4'-P energy: -47.487 bonds (distance) P-C4' energy: -41.420 flat angles C4'-P-C4' energy: -52.363 flat angles P-C4'-P energy: -34.375 tors. eta vs tors. theta energy: -60.095 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: 4 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -689.145945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.145945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.145945 (E_RNA) where: Base-Base interactions energy: -462.501 where: short stacking energy: -200.484 Base-Backbone interact. energy: -1.352 local terms energy: -225.293092 where: bonds (distance) C4'-P energy: -43.038 bonds (distance) P-C4' energy: -48.608 flat angles C4'-P-C4' energy: -49.119 flat angles P-C4'-P energy: -29.263 tors. eta vs tors. theta energy: -55.266 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: 8 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -597.158284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.158284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.158284 (E_RNA) where: Base-Base interactions energy: -384.533 where: short stacking energy: -188.888 Base-Backbone interact. energy: -0.742 local terms energy: -211.884097 where: bonds (distance) C4'-P energy: -36.630 bonds (distance) P-C4' energy: -44.406 flat angles C4'-P-C4' energy: -50.295 flat angles P-C4'-P energy: -30.689 tors. eta vs tors. theta energy: -49.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -546.012832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.012832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.012832 (E_RNA) where: Base-Base interactions energy: -359.189 where: short stacking energy: -183.110 Base-Backbone interact. energy: -1.810 local terms energy: -185.013648 where: bonds (distance) C4'-P energy: -34.268 bonds (distance) P-C4' energy: -42.377 flat angles C4'-P-C4' energy: -51.467 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -45.359 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: 7, replica: 6 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -421.217077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.217077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.217077 (E_RNA) where: Base-Base interactions energy: -255.932 where: short stacking energy: -125.907 Base-Backbone interact. energy: -0.528 local terms energy: -164.756473 where: bonds (distance) C4'-P energy: -32.814 bonds (distance) P-C4' energy: -42.762 flat angles C4'-P-C4' energy: -45.942 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -21.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -341.553317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.553317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.553317 (E_RNA) where: Base-Base interactions energy: -183.663 where: short stacking energy: -108.655 Base-Backbone interact. energy: 0.050 local terms energy: -157.939418 where: bonds (distance) C4'-P energy: -42.909 bonds (distance) P-C4' energy: -39.304 flat angles C4'-P-C4' energy: -35.000 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -24.122 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: 9 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -223.695489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.695489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.695489 (E_RNA) where: Base-Base interactions energy: -90.214 where: short stacking energy: -64.302 Base-Backbone interact. energy: -1.079 local terms energy: -132.403198 where: bonds (distance) C4'-P energy: -37.645 bonds (distance) P-C4' energy: -40.260 flat angles C4'-P-C4' energy: -36.743 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: 4.716 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: 10, replica: 3 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -250.181939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.181939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.181939 (E_RNA) where: Base-Base interactions energy: -119.680 where: short stacking energy: -74.202 Base-Backbone interact. energy: -1.051 local terms energy: -129.450877 where: bonds (distance) C4'-P energy: -43.298 bonds (distance) P-C4' energy: -34.414 flat angles C4'-P-C4' energy: -34.751 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: 3.560 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: 1, replica: 2 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -775.177945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.177945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.177945 (E_RNA) where: Base-Base interactions energy: -534.845 where: short stacking energy: -229.952 Base-Backbone interact. energy: -2.526 local terms energy: -237.806808 where: bonds (distance) C4'-P energy: -44.173 bonds (distance) P-C4' energy: -41.056 flat angles C4'-P-C4' energy: -47.115 flat angles P-C4'-P energy: -33.091 tors. eta vs tors. theta energy: -72.373 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: 2, replica: 1 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -753.220042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.220042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.220042 (E_RNA) where: Base-Base interactions energy: -523.983 where: short stacking energy: -236.599 Base-Backbone interact. energy: -0.505 local terms energy: -228.731475 where: bonds (distance) C4'-P energy: -46.395 bonds (distance) P-C4' energy: -40.063 flat angles C4'-P-C4' energy: -44.562 flat angles P-C4'-P energy: -32.601 tors. eta vs tors. theta energy: -65.110 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: 3, replica: 4 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -703.495232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.495232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.495232 (E_RNA) where: Base-Base interactions energy: -477.710 where: short stacking energy: -215.299 Base-Backbone interact. energy: 0.408 local terms energy: -226.192571 where: bonds (distance) C4'-P energy: -42.524 bonds (distance) P-C4' energy: -39.803 flat angles C4'-P-C4' energy: -51.884 flat angles P-C4'-P energy: -32.392 tors. eta vs tors. theta energy: -59.589 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: 4, replica: 5 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -688.106291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.106291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.106291 (E_RNA) where: Base-Base interactions energy: -468.574 where: short stacking energy: -203.936 Base-Backbone interact. energy: 0.371 local terms energy: -219.904022 where: bonds (distance) C4'-P energy: -35.771 bonds (distance) P-C4' energy: -39.812 flat angles C4'-P-C4' energy: -46.221 flat angles P-C4'-P energy: -34.400 tors. eta vs tors. theta energy: -63.701 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: 5, replica: 7 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -561.798552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.798552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.798552 (E_RNA) where: Base-Base interactions energy: -356.588 where: short stacking energy: -174.017 Base-Backbone interact. energy: 1.367 local terms energy: -206.577706 where: bonds (distance) C4'-P energy: -43.186 bonds (distance) P-C4' energy: -39.391 flat angles C4'-P-C4' energy: -47.992 flat angles P-C4'-P energy: -34.546 tors. eta vs tors. theta energy: -41.462 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: 6, replica: 8 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -567.499195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.499195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.499195 (E_RNA) where: Base-Base interactions energy: -377.658 where: short stacking energy: -187.103 Base-Backbone interact. energy: -0.496 local terms energy: -189.344922 where: bonds (distance) C4'-P energy: -34.126 bonds (distance) P-C4' energy: -39.574 flat angles C4'-P-C4' energy: -43.982 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -44.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -411.452389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.452389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.452389 (E_RNA) where: Base-Base interactions energy: -252.161 where: short stacking energy: -141.564 Base-Backbone interact. energy: 0.631 local terms energy: -159.922545 where: bonds (distance) C4'-P energy: -33.786 bonds (distance) P-C4' energy: -33.959 flat angles C4'-P-C4' energy: -42.539 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -24.938 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: 8, replica: 10 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -350.024887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.024887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.024887 (E_RNA) where: Base-Base interactions energy: -199.927 where: short stacking energy: -105.030 Base-Backbone interact. energy: -1.387 local terms energy: -148.710586 where: bonds (distance) C4'-P energy: -39.626 bonds (distance) P-C4' energy: -39.017 flat angles C4'-P-C4' energy: -34.974 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -18.011 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: 9, replica: 3 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -267.976977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.976977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.976977 (E_RNA) where: Base-Base interactions energy: -135.237 where: short stacking energy: -75.375 Base-Backbone interact. energy: -1.105 local terms energy: -131.634965 where: bonds (distance) C4'-P energy: -37.151 bonds (distance) P-C4' energy: -33.089 flat angles C4'-P-C4' energy: -42.017 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -2.762 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: 10, replica: 9 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -207.417211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.417211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.417211 (E_RNA) where: Base-Base interactions energy: -94.414 where: short stacking energy: -79.246 Base-Backbone interact. energy: 2.068 local terms energy: -115.070663 where: bonds (distance) C4'-P energy: -37.182 bonds (distance) P-C4' energy: -34.175 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: 0.797 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: 2 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -797.804154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.804154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.804154 (E_RNA) where: Base-Base interactions energy: -542.948 where: short stacking energy: -239.552 Base-Backbone interact. energy: -0.700 local terms energy: -254.155946 where: bonds (distance) C4'-P energy: -45.030 bonds (distance) P-C4' energy: -43.371 flat angles C4'-P-C4' energy: -50.280 flat angles P-C4'-P energy: -42.053 tors. eta vs tors. theta energy: -73.422 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: 2, replica: 1 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -746.289661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.289661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.289661 (E_RNA) where: Base-Base interactions energy: -503.376 where: short stacking energy: -222.777 Base-Backbone interact. energy: -1.339 local terms energy: -241.575307 where: bonds (distance) C4'-P energy: -42.238 bonds (distance) P-C4' energy: -44.406 flat angles C4'-P-C4' energy: -53.704 flat angles P-C4'-P energy: -32.447 tors. eta vs tors. theta energy: -68.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -696.115659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.115659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.115659 (E_RNA) where: Base-Base interactions energy: -474.919 where: short stacking energy: -217.808 Base-Backbone interact. energy: -0.751 local terms energy: -220.444975 where: bonds (distance) C4'-P energy: -33.887 bonds (distance) P-C4' energy: -37.185 flat angles C4'-P-C4' energy: -52.148 flat angles P-C4'-P energy: -33.547 tors. eta vs tors. theta energy: -63.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -672.224469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.224469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.224469 (E_RNA) where: Base-Base interactions energy: -455.918 where: short stacking energy: -216.007 Base-Backbone interact. energy: -0.332 local terms energy: -215.974473 where: bonds (distance) C4'-P energy: -43.855 bonds (distance) P-C4' energy: -40.520 flat angles C4'-P-C4' energy: -43.979 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -60.555 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: 5, replica: 7 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -529.061938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.061938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.061938 (E_RNA) where: Base-Base interactions energy: -328.675 where: short stacking energy: -171.392 Base-Backbone interact. energy: -1.693 local terms energy: -198.694203 where: bonds (distance) C4'-P energy: -39.492 bonds (distance) P-C4' energy: -41.256 flat angles C4'-P-C4' energy: -48.000 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -42.903 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: 6, replica: 8 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -579.237911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.237911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.237911 (E_RNA) where: Base-Base interactions energy: -392.570 where: short stacking energy: -174.159 Base-Backbone interact. energy: -2.174 local terms energy: -184.493960 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -46.295 flat angles C4'-P-C4' energy: -38.904 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -44.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -415.434738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.434738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.434738 (E_RNA) where: Base-Base interactions energy: -256.939 where: short stacking energy: -130.794 Base-Backbone interact. energy: -2.222 local terms energy: -156.273579 where: bonds (distance) C4'-P energy: -43.536 bonds (distance) P-C4' energy: -40.666 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -23.214 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: 8, replica: 10 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -387.030893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.030893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.030893 (E_RNA) where: Base-Base interactions energy: -224.365 where: short stacking energy: -117.731 Base-Backbone interact. energy: -1.352 local terms energy: -161.314325 where: bonds (distance) C4'-P energy: -45.076 bonds (distance) P-C4' energy: -39.041 flat angles C4'-P-C4' energy: -37.877 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -19.048 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: 3 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -275.086507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.086507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.086507 (E_RNA) where: Base-Base interactions energy: -147.094 where: short stacking energy: -79.247 Base-Backbone interact. energy: -2.843 local terms energy: -125.149972 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -43.009 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: 0.658 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: 9 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -280.168261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.168261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.168261 (E_RNA) where: Base-Base interactions energy: -139.506 where: short stacking energy: -88.091 Base-Backbone interact. energy: -2.052 local terms energy: -138.609702 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -39.194 flat angles C4'-P-C4' energy: -45.516 flat angles P-C4'-P energy: -21.330 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: 1, replica: 2 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -799.533869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.533869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.533869 (E_RNA) where: Base-Base interactions energy: -553.437 where: short stacking energy: -249.510 Base-Backbone interact. energy: -2.555 local terms energy: -243.542269 where: bonds (distance) C4'-P energy: -37.344 bonds (distance) P-C4' energy: -49.669 flat angles C4'-P-C4' energy: -50.076 flat angles P-C4'-P energy: -33.897 tors. eta vs tors. theta energy: -72.557 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: 2, replica: 1 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -749.774799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.774799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.774799 (E_RNA) where: Base-Base interactions energy: -508.191 where: short stacking energy: -228.454 Base-Backbone interact. energy: -0.533 local terms energy: -241.051646 where: bonds (distance) C4'-P energy: -42.123 bonds (distance) P-C4' energy: -47.786 flat angles C4'-P-C4' energy: -48.611 flat angles P-C4'-P energy: -34.075 tors. eta vs tors. theta energy: -68.457 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: 3, replica: 4 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -708.587613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.587613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.587613 (E_RNA) where: Base-Base interactions energy: -476.521 where: short stacking energy: -220.670 Base-Backbone interact. energy: -0.312 local terms energy: -231.754442 where: bonds (distance) C4'-P energy: -37.866 bonds (distance) P-C4' energy: -45.846 flat angles C4'-P-C4' energy: -50.568 flat angles P-C4'-P energy: -38.144 tors. eta vs tors. theta energy: -59.330 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: 5 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -667.075110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.075110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.075110 (E_RNA) where: Base-Base interactions energy: -457.017 where: short stacking energy: -209.773 Base-Backbone interact. energy: -0.160 local terms energy: -209.898475 where: bonds (distance) C4'-P energy: -33.863 bonds (distance) P-C4' energy: -48.538 flat angles C4'-P-C4' energy: -39.638 flat angles P-C4'-P energy: -30.007 tors. eta vs tors. theta energy: -57.852 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: 256 Temperature: 1.100000 Total energy: -590.639725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.639725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.639725 (E_RNA) where: Base-Base interactions energy: -394.659 where: short stacking energy: -183.709 Base-Backbone interact. energy: -0.668 local terms energy: -195.312976 where: bonds (distance) C4'-P energy: -36.031 bonds (distance) P-C4' energy: -40.274 flat angles C4'-P-C4' energy: -50.009 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -43.738 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: 6, replica: 7 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -500.269130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.269130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.269130 (E_RNA) where: Base-Base interactions energy: -304.468 where: short stacking energy: -141.010 Base-Backbone interact. energy: -0.130 local terms energy: -195.671189 where: bonds (distance) C4'-P energy: -45.177 bonds (distance) P-C4' energy: -41.910 flat angles C4'-P-C4' energy: -42.501 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -40.205 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: 256 Temperature: 1.200000 Total energy: -425.913809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.913809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.913809 (E_RNA) where: Base-Base interactions energy: -250.822 where: short stacking energy: -140.566 Base-Backbone interact. energy: -1.289 local terms energy: -173.802444 where: bonds (distance) C4'-P energy: -42.383 bonds (distance) P-C4' energy: -43.930 flat angles C4'-P-C4' energy: -38.045 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -25.563 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: 8, replica: 6 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -368.276896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.276896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.276896 (E_RNA) where: Base-Base interactions energy: -208.542 where: short stacking energy: -114.810 Base-Backbone interact. energy: 0.710 local terms energy: -160.445305 where: bonds (distance) C4'-P energy: -44.062 bonds (distance) P-C4' energy: -36.918 flat angles C4'-P-C4' energy: -41.360 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -16.396 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: 3 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -292.527696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.527696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.527696 (E_RNA) where: Base-Base interactions energy: -158.709 where: short stacking energy: -100.373 Base-Backbone interact. energy: 2.482 local terms energy: -136.300842 where: bonds (distance) C4'-P energy: -44.998 bonds (distance) P-C4' energy: -39.759 flat angles C4'-P-C4' energy: -21.799 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -5.695 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: 10, replica: 9 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -237.040760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.040760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.040760 (E_RNA) where: Base-Base interactions energy: -120.554 where: short stacking energy: -75.588 Base-Backbone interact. energy: 2.009 local terms energy: -118.495247 where: bonds (distance) C4'-P energy: -38.351 bonds (distance) P-C4' energy: -34.820 flat angles C4'-P-C4' energy: -19.475 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -1.461 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: 1, replica: 2 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -790.769298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.769298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.769298 (E_RNA) where: Base-Base interactions energy: -539.949 where: short stacking energy: -243.651 Base-Backbone interact. energy: -0.806 local terms energy: -250.014354 where: bonds (distance) C4'-P energy: -48.179 bonds (distance) P-C4' energy: -45.002 flat angles C4'-P-C4' energy: -50.118 flat angles P-C4'-P energy: -31.454 tors. eta vs tors. theta energy: -75.261 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: 2, replica: 1 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -755.464920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.464920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.464920 (E_RNA) where: Base-Base interactions energy: -516.319 where: short stacking energy: -232.276 Base-Backbone interact. energy: -0.398 local terms energy: -238.747355 where: bonds (distance) C4'-P energy: -44.575 bonds (distance) P-C4' energy: -48.344 flat angles C4'-P-C4' energy: -44.381 flat angles P-C4'-P energy: -35.331 tors. eta vs tors. theta energy: -66.117 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: 4 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -727.008408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.008408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.008408 (E_RNA) where: Base-Base interactions energy: -495.512 where: short stacking energy: -224.616 Base-Backbone interact. energy: -0.625 local terms energy: -230.871784 where: bonds (distance) C4'-P energy: -46.539 bonds (distance) P-C4' energy: -37.806 flat angles C4'-P-C4' energy: -48.783 flat angles P-C4'-P energy: -39.945 tors. eta vs tors. theta energy: -57.799 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: 8 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -632.948832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.948832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.948832 (E_RNA) where: Base-Base interactions energy: -408.000 where: short stacking energy: -193.879 Base-Backbone interact. energy: -0.571 local terms energy: -224.377724 where: bonds (distance) C4'-P energy: -47.041 bonds (distance) P-C4' energy: -45.822 flat angles C4'-P-C4' energy: -45.461 flat angles P-C4'-P energy: -30.377 tors. eta vs tors. theta energy: -55.676 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: 5 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -657.881575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.881575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.881575 (E_RNA) where: Base-Base interactions energy: -439.311 where: short stacking energy: -206.917 Base-Backbone interact. energy: -0.541 local terms energy: -218.029847 where: bonds (distance) C4'-P energy: -46.792 bonds (distance) P-C4' energy: -39.928 flat angles C4'-P-C4' energy: -38.812 flat angles P-C4'-P energy: -33.020 tors. eta vs tors. theta energy: -59.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -528.982484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.982484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.982484 (E_RNA) where: Base-Base interactions energy: -326.394 where: short stacking energy: -171.178 Base-Backbone interact. energy: -0.795 local terms energy: -201.792944 where: bonds (distance) C4'-P energy: -39.387 bonds (distance) P-C4' energy: -48.320 flat angles C4'-P-C4' energy: -36.827 flat angles P-C4'-P energy: -32.104 tors. eta vs tors. theta energy: -45.156 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: 10 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -448.023648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.023648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.023648 (E_RNA) where: Base-Base interactions energy: -268.094 where: short stacking energy: -134.415 Base-Backbone interact. energy: 3.935 local terms energy: -183.864075 where: bonds (distance) C4'-P energy: -40.635 bonds (distance) P-C4' energy: -46.343 flat angles C4'-P-C4' energy: -47.877 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -22.464 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: 8, replica: 6 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -394.947983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.947983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.947983 (E_RNA) where: Base-Base interactions energy: -229.588 where: short stacking energy: -121.360 Base-Backbone interact. energy: -0.865 local terms energy: -164.494550 where: bonds (distance) C4'-P energy: -32.003 bonds (distance) P-C4' energy: -40.077 flat angles C4'-P-C4' energy: -45.616 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -20.925 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: 3 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -281.990230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.990230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.990230 (E_RNA) where: Base-Base interactions energy: -146.079 where: short stacking energy: -79.331 Base-Backbone interact. energy: 0.459 local terms energy: -136.369921 where: bonds (distance) C4'-P energy: -40.416 bonds (distance) P-C4' energy: -33.010 flat angles C4'-P-C4' energy: -40.291 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -0.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -219.304098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.304098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.304098 (E_RNA) where: Base-Base interactions energy: -79.046 where: short stacking energy: -74.644 Base-Backbone interact. energy: -0.067 local terms energy: -140.191233 where: bonds (distance) C4'-P energy: -43.526 bonds (distance) P-C4' energy: -46.923 flat angles C4'-P-C4' energy: -39.836 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: 5.467 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: 1, replica: 2 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -796.325624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.325624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.325624 (E_RNA) where: Base-Base interactions energy: -542.677 where: short stacking energy: -239.146 Base-Backbone interact. energy: -0.916 local terms energy: -252.732943 where: bonds (distance) C4'-P energy: -45.715 bonds (distance) P-C4' energy: -49.517 flat angles C4'-P-C4' energy: -50.350 flat angles P-C4'-P energy: -34.628 tors. eta vs tors. theta energy: -72.522 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: 2, replica: 1 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -755.347761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.347761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.347761 (E_RNA) where: Base-Base interactions energy: -511.278 where: short stacking energy: -233.642 Base-Backbone interact. energy: -1.814 local terms energy: -242.255438 where: bonds (distance) C4'-P energy: -37.232 bonds (distance) P-C4' energy: -51.049 flat angles C4'-P-C4' energy: -51.153 flat angles P-C4'-P energy: -35.529 tors. eta vs tors. theta energy: -67.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -699.489370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.489370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.489370 (E_RNA) where: Base-Base interactions energy: -488.959 where: short stacking energy: -212.369 Base-Backbone interact. energy: 1.151 local terms energy: -211.681658 where: bonds (distance) C4'-P energy: -35.792 bonds (distance) P-C4' energy: -38.554 flat angles C4'-P-C4' energy: -48.807 flat angles P-C4'-P energy: -37.105 tors. eta vs tors. theta energy: -51.425 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: 4, replica: 8 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -627.531857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.531857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.531857 (E_RNA) where: Base-Base interactions energy: -406.251 where: short stacking energy: -185.742 Base-Backbone interact. energy: -1.730 local terms energy: -219.550555 where: bonds (distance) C4'-P energy: -41.195 bonds (distance) P-C4' energy: -42.741 flat angles C4'-P-C4' energy: -53.026 flat angles P-C4'-P energy: -28.896 tors. eta vs tors. theta energy: -53.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -659.564522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.564522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.564522 (E_RNA) where: Base-Base interactions energy: -447.092 where: short stacking energy: -214.031 Base-Backbone interact. energy: 2.502 local terms energy: -214.974352 where: bonds (distance) C4'-P energy: -42.185 bonds (distance) P-C4' energy: -38.390 flat angles C4'-P-C4' energy: -42.808 flat angles P-C4'-P energy: -37.059 tors. eta vs tors. theta energy: -54.533 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: 6, replica: 7 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -505.967415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.967415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.967415 (E_RNA) where: Base-Base interactions energy: -314.723 where: short stacking energy: -158.041 Base-Backbone interact. energy: -0.693 local terms energy: -190.551665 where: bonds (distance) C4'-P energy: -48.599 bonds (distance) P-C4' energy: -44.964 flat angles C4'-P-C4' energy: -36.218 flat angles P-C4'-P energy: -30.560 tors. eta vs tors. theta energy: -30.210 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: 6 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -410.708811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.708811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.708811 (E_RNA) where: Base-Base interactions energy: -252.881 where: short stacking energy: -131.939 Base-Backbone interact. energy: 1.114 local terms energy: -158.942141 where: bonds (distance) C4'-P energy: -41.047 bonds (distance) P-C4' energy: -39.106 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -23.163 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: 8, replica: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -379.088403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.088403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.088403 (E_RNA) where: Base-Base interactions energy: -208.669 where: short stacking energy: -103.332 Base-Backbone interact. energy: -0.855 local terms energy: -169.564213 where: bonds (distance) C4'-P energy: -40.209 bonds (distance) P-C4' energy: -43.004 flat angles C4'-P-C4' energy: -35.303 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -25.571 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: 9, replica: 3 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -286.636268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.636268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.636268 (E_RNA) where: Base-Base interactions energy: -149.631 where: short stacking energy: -76.193 Base-Backbone interact. energy: 2.840 local terms energy: -139.845665 where: bonds (distance) C4'-P energy: -35.854 bonds (distance) P-C4' energy: -36.720 flat angles C4'-P-C4' energy: -39.913 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: -0.632 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: 10, replica: 9 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -201.099843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.099843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.099843 (E_RNA) where: Base-Base interactions energy: -72.413 where: short stacking energy: -70.604 Base-Backbone interact. energy: -0.689 local terms energy: -127.998276 where: bonds (distance) C4'-P energy: -33.881 bonds (distance) P-C4' energy: -36.551 flat angles C4'-P-C4' energy: -35.893 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: 2.466 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: 1, replica: 2 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -798.610111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.610111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.610111 (E_RNA) where: Base-Base interactions energy: -542.229 where: short stacking energy: -245.357 Base-Backbone interact. energy: -0.834 local terms energy: -255.546723 where: bonds (distance) C4'-P energy: -39.716 bonds (distance) P-C4' energy: -47.476 flat angles C4'-P-C4' energy: -55.105 flat angles P-C4'-P energy: -39.869 tors. eta vs tors. theta energy: -73.380 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: 2, replica: 1 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -745.676936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.676936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.676936 (E_RNA) where: Base-Base interactions energy: -508.698 where: short stacking energy: -227.845 Base-Backbone interact. energy: -0.279 local terms energy: -236.699762 where: bonds (distance) C4'-P energy: -47.069 bonds (distance) P-C4' energy: -40.275 flat angles C4'-P-C4' energy: -45.686 flat angles P-C4'-P energy: -35.398 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: 3, replica: 4 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -725.146107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.146107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.146107 (E_RNA) where: Base-Base interactions energy: -497.193 where: short stacking energy: -213.534 Base-Backbone interact. energy: -0.294 local terms energy: -227.659138 where: bonds (distance) C4'-P energy: -42.204 bonds (distance) P-C4' energy: -45.497 flat angles C4'-P-C4' energy: -50.504 flat angles P-C4'-P energy: -34.118 tors. eta vs tors. theta energy: -55.337 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: 5 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -681.148573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.148573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.148573 (E_RNA) where: Base-Base interactions energy: -442.983 where: short stacking energy: -217.563 Base-Backbone interact. energy: -0.092 local terms energy: -238.073651 where: bonds (distance) C4'-P energy: -40.628 bonds (distance) P-C4' energy: -50.529 flat angles C4'-P-C4' energy: -43.563 flat angles P-C4'-P energy: -33.969 tors. eta vs tors. theta energy: -69.384 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: 5, replica: 8 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -615.836294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.836294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.836294 (E_RNA) where: Base-Base interactions energy: -410.896 where: short stacking energy: -181.036 Base-Backbone interact. energy: -1.902 local terms energy: -203.038865 where: bonds (distance) C4'-P energy: -42.158 bonds (distance) P-C4' energy: -33.753 flat angles C4'-P-C4' energy: -44.269 flat angles P-C4'-P energy: -36.673 tors. eta vs tors. theta energy: -46.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -429.080682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.080682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.080682 (E_RNA) where: Base-Base interactions energy: -248.931 where: short stacking energy: -138.069 Base-Backbone interact. energy: 0.276 local terms energy: -180.426556 where: bonds (distance) C4'-P energy: -38.830 bonds (distance) P-C4' energy: -41.137 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -32.343 tors. eta vs tors. theta energy: -34.332 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: 7, replica: 7 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -451.828551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.828551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.828551 (E_RNA) where: Base-Base interactions energy: -287.019 where: short stacking energy: -136.930 Base-Backbone interact. energy: 0.301 local terms energy: -165.110574 where: bonds (distance) C4'-P energy: -32.590 bonds (distance) P-C4' energy: -37.481 flat angles C4'-P-C4' energy: -44.882 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -25.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -424.889175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.889175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.889175 (E_RNA) where: Base-Base interactions energy: -248.145 where: short stacking energy: -127.639 Base-Backbone interact. energy: -0.243 local terms energy: -176.500654 where: bonds (distance) C4'-P energy: -35.666 bonds (distance) P-C4' energy: -37.918 flat angles C4'-P-C4' energy: -44.446 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -34.467 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: 3 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -285.995216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.995216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.995216 (E_RNA) where: Base-Base interactions energy: -148.211 where: short stacking energy: -88.764 Base-Backbone interact. energy: 0.079 local terms energy: -137.863355 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -47.435 flat angles C4'-P-C4' energy: -35.529 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -8.030 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: 9 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -216.996817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.996817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.996817 (E_RNA) where: Base-Base interactions energy: -88.480 where: short stacking energy: -75.222 Base-Backbone interact. energy: 1.617 local terms energy: -130.133497 where: bonds (distance) C4'-P energy: -37.671 bonds (distance) P-C4' energy: -41.453 flat angles C4'-P-C4' energy: -39.065 flat angles P-C4'-P energy: -7.566 tors. eta vs tors. theta energy: -4.378 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: 2 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -788.796109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.796109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.796109 (E_RNA) where: Base-Base interactions energy: -532.444 where: short stacking energy: -239.947 Base-Backbone interact. energy: -2.031 local terms energy: -254.320699 where: bonds (distance) C4'-P energy: -43.712 bonds (distance) P-C4' energy: -51.329 flat angles C4'-P-C4' energy: -48.977 flat angles P-C4'-P energy: -36.004 tors. eta vs tors. theta energy: -74.299 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: 2, replica: 1 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -752.923153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.923153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.923153 (E_RNA) where: Base-Base interactions energy: -512.662 where: short stacking energy: -238.256 Base-Backbone interact. energy: -0.269 local terms energy: -239.991933 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -41.270 flat angles C4'-P-C4' energy: -49.877 flat angles P-C4'-P energy: -41.154 tors. eta vs tors. theta energy: -68.339 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: 3, replica: 4 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -725.219750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.219750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.219750 (E_RNA) where: Base-Base interactions energy: -488.712 where: short stacking energy: -209.786 Base-Backbone interact. energy: -0.645 local terms energy: -235.863599 where: bonds (distance) C4'-P energy: -40.459 bonds (distance) P-C4' energy: -47.391 flat angles C4'-P-C4' energy: -46.163 flat angles P-C4'-P energy: -36.590 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: 4, replica: 5 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -637.905591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.905591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.905591 (E_RNA) where: Base-Base interactions energy: -438.575 where: short stacking energy: -193.174 Base-Backbone interact. energy: -0.490 local terms energy: -198.840590 where: bonds (distance) C4'-P energy: -42.224 bonds (distance) P-C4' energy: -38.333 flat angles C4'-P-C4' energy: -42.570 flat angles P-C4'-P energy: -28.831 tors. eta vs tors. theta energy: -46.881 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: 260 Temperature: 1.100000 Total energy: -616.992546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.992546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.992546 (E_RNA) where: Base-Base interactions energy: -399.045 where: short stacking energy: -185.232 Base-Backbone interact. energy: -3.357 local terms energy: -214.589971 where: bonds (distance) C4'-P energy: -49.366 bonds (distance) P-C4' energy: -37.888 flat angles C4'-P-C4' energy: -43.193 flat angles P-C4'-P energy: -34.574 tors. eta vs tors. theta energy: -49.569 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: 6 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -464.822282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.822282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.822282 (E_RNA) where: Base-Base interactions energy: -284.273 where: short stacking energy: -150.247 Base-Backbone interact. energy: -1.060 local terms energy: -179.488978 where: bonds (distance) C4'-P energy: -32.811 bonds (distance) P-C4' energy: -42.348 flat angles C4'-P-C4' energy: -46.684 flat angles P-C4'-P energy: -27.652 tors. eta vs tors. theta energy: -29.993 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: 7, replica: 7 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -464.079778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.079778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.079778 (E_RNA) where: Base-Base interactions energy: -298.083 where: short stacking energy: -144.132 Base-Backbone interact. energy: 2.808 local terms energy: -168.805109 where: bonds (distance) C4'-P energy: -38.191 bonds (distance) P-C4' energy: -45.056 flat angles C4'-P-C4' energy: -36.560 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -22.268 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: 260 Temperature: 1.250000 Total energy: -414.211901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.211901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.211901 (E_RNA) where: Base-Base interactions energy: -246.210 where: short stacking energy: -109.564 Base-Backbone interact. energy: 0.619 local terms energy: -168.621191 where: bonds (distance) C4'-P energy: -37.953 bonds (distance) P-C4' energy: -44.147 flat angles C4'-P-C4' energy: -38.855 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -23.789 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: 9, replica: 9 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -283.876616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.876616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.876616 (E_RNA) where: Base-Base interactions energy: -137.855 where: short stacking energy: -97.967 Base-Backbone interact. energy: 0.115 local terms energy: -146.136928 where: bonds (distance) C4'-P energy: -42.713 bonds (distance) P-C4' energy: -38.855 flat angles C4'-P-C4' energy: -34.698 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -3.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -273.636874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.636874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.636874 (E_RNA) where: Base-Base interactions energy: -137.090 where: short stacking energy: -79.827 Base-Backbone interact. energy: -0.728 local terms energy: -135.818815 where: bonds (distance) C4'-P energy: -33.707 bonds (distance) P-C4' energy: -40.146 flat angles C4'-P-C4' energy: -37.824 flat angles P-C4'-P energy: -20.814 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: 2 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -811.246885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.246885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.246885 (E_RNA) where: Base-Base interactions energy: -542.462 where: short stacking energy: -255.135 Base-Backbone interact. energy: 0.235 local terms energy: -269.020284 where: bonds (distance) C4'-P energy: -43.178 bonds (distance) P-C4' energy: -48.210 flat angles C4'-P-C4' energy: -57.524 flat angles P-C4'-P energy: -42.912 tors. eta vs tors. theta energy: -77.197 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: 1 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -750.205063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.205063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.205063 (E_RNA) where: Base-Base interactions energy: -512.918 where: short stacking energy: -245.391 Base-Backbone interact. energy: -0.537 local terms energy: -236.750224 where: bonds (distance) C4'-P energy: -38.912 bonds (distance) P-C4' energy: -40.710 flat angles C4'-P-C4' energy: -52.153 flat angles P-C4'-P energy: -33.137 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: 3, replica: 4 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -717.761688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.761688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.761688 (E_RNA) where: Base-Base interactions energy: -489.975 where: short stacking energy: -222.981 Base-Backbone interact. energy: -0.595 local terms energy: -227.191436 where: bonds (distance) C4'-P energy: -38.645 bonds (distance) P-C4' energy: -46.074 flat angles C4'-P-C4' energy: -49.562 flat angles P-C4'-P energy: -33.120 tors. eta vs tors. theta energy: -59.791 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: 5 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -694.402441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.402441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.402441 (E_RNA) where: Base-Base interactions energy: -481.054 where: short stacking energy: -211.458 Base-Backbone interact. energy: -0.169 local terms energy: -213.179170 where: bonds (distance) C4'-P energy: -41.803 bonds (distance) P-C4' energy: -43.351 flat angles C4'-P-C4' energy: -46.006 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -55.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -618.383211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.383211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.383211 (E_RNA) where: Base-Base interactions energy: -397.779 where: short stacking energy: -191.574 Base-Backbone interact. energy: 1.513 local terms energy: -222.116509 where: bonds (distance) C4'-P energy: -39.174 bonds (distance) P-C4' energy: -47.684 flat angles C4'-P-C4' energy: -50.331 flat angles P-C4'-P energy: -33.972 tors. eta vs tors. theta energy: -50.956 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: 6, replica: 7 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -461.799311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.799311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.799311 (E_RNA) where: Base-Base interactions energy: -272.597 where: short stacking energy: -132.037 Base-Backbone interact. energy: -1.392 local terms energy: -187.810482 where: bonds (distance) C4'-P energy: -40.920 bonds (distance) P-C4' energy: -42.015 flat angles C4'-P-C4' energy: -43.545 flat angles P-C4'-P energy: -30.137 tors. eta vs tors. theta energy: -31.194 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: 6 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -395.339015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.339015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.339015 (E_RNA) where: Base-Base interactions energy: -241.213 where: short stacking energy: -135.430 Base-Backbone interact. energy: -0.653 local terms energy: -153.472947 where: bonds (distance) C4'-P energy: -30.049 bonds (distance) P-C4' energy: -44.825 flat angles C4'-P-C4' energy: -38.872 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -24.334 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: 8, replica: 10 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -399.567844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.567844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.567844 (E_RNA) where: Base-Base interactions energy: -257.684 where: short stacking energy: -114.893 Base-Backbone interact. energy: -0.142 local terms energy: -141.741776 where: bonds (distance) C4'-P energy: -32.011 bonds (distance) P-C4' energy: -42.358 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -20.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -222.681515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.681515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.681515 (E_RNA) where: Base-Base interactions energy: -89.363 where: short stacking energy: -69.284 Base-Backbone interact. energy: -1.318 local terms energy: -132.000390 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -47.086 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: 2.261 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: 10, replica: 3 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -256.502255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.502255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.502255 (E_RNA) where: Base-Base interactions energy: -132.498 where: short stacking energy: -80.864 Base-Backbone interact. energy: 0.407 local terms energy: -124.411433 where: bonds (distance) C4'-P energy: -32.865 bonds (distance) P-C4' energy: -32.644 flat angles C4'-P-C4' energy: -37.458 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -7.301 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: 1 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -763.814570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.814570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.814570 (E_RNA) where: Base-Base interactions energy: -505.976 where: short stacking energy: -237.151 Base-Backbone interact. energy: -0.153 local terms energy: -257.685645 where: bonds (distance) C4'-P energy: -52.003 bonds (distance) P-C4' energy: -46.641 flat angles C4'-P-C4' energy: -47.415 flat angles P-C4'-P energy: -41.670 tors. eta vs tors. theta energy: -69.956 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: 2 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -765.376431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.376431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.376431 (E_RNA) where: Base-Base interactions energy: -524.256 where: short stacking energy: -237.166 Base-Backbone interact. energy: -1.332 local terms energy: -239.787873 where: bonds (distance) C4'-P energy: -31.657 bonds (distance) P-C4' energy: -52.201 flat angles C4'-P-C4' energy: -46.523 flat angles P-C4'-P energy: -36.623 tors. eta vs tors. theta energy: -72.784 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: 3, replica: 5 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -716.464784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.464784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.464784 (E_RNA) where: Base-Base interactions energy: -490.589 where: short stacking energy: -218.312 Base-Backbone interact. energy: -0.748 local terms energy: -225.127381 where: bonds (distance) C4'-P energy: -38.122 bonds (distance) P-C4' energy: -44.305 flat angles C4'-P-C4' energy: -49.060 flat angles P-C4'-P energy: -30.614 tors. eta vs tors. theta energy: -63.027 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: 4, replica: 4 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -705.365965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.365965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.365965 (E_RNA) where: Base-Base interactions energy: -486.288 where: short stacking energy: -220.323 Base-Backbone interact. energy: -1.462 local terms energy: -217.616218 where: bonds (distance) C4'-P energy: -43.493 bonds (distance) P-C4' energy: -40.261 flat angles C4'-P-C4' energy: -41.923 flat angles P-C4'-P energy: -33.514 tors. eta vs tors. theta energy: -58.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -600.012796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.012796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.012796 (E_RNA) where: Base-Base interactions energy: -395.186 where: short stacking energy: -177.535 Base-Backbone interact. energy: -0.653 local terms energy: -204.174343 where: bonds (distance) C4'-P energy: -36.369 bonds (distance) P-C4' energy: -50.930 flat angles C4'-P-C4' energy: -48.462 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -43.814 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: 7 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -469.206553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.206553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.206553 (E_RNA) where: Base-Base interactions energy: -285.713 where: short stacking energy: -139.790 Base-Backbone interact. energy: 0.656 local terms energy: -184.149176 where: bonds (distance) C4'-P energy: -42.925 bonds (distance) P-C4' energy: -47.389 flat angles C4'-P-C4' energy: -37.159 flat angles P-C4'-P energy: -28.722 tors. eta vs tors. theta energy: -27.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -392.041388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.041388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.041388 (E_RNA) where: Base-Base interactions energy: -217.869 where: short stacking energy: -137.675 Base-Backbone interact. energy: -0.020 local terms energy: -174.152837 where: bonds (distance) C4'-P energy: -36.221 bonds (distance) P-C4' energy: -35.262 flat angles C4'-P-C4' energy: -46.472 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -31.584 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: 8, replica: 10 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -371.262574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.262574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.262574 (E_RNA) where: Base-Base interactions energy: -220.835 where: short stacking energy: -111.682 Base-Backbone interact. energy: 1.400 local terms energy: -151.827491 where: bonds (distance) C4'-P energy: -36.984 bonds (distance) P-C4' energy: -43.151 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -12.908 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: 3 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -287.613061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.613061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.613061 (E_RNA) where: Base-Base interactions energy: -141.397 where: short stacking energy: -84.478 Base-Backbone interact. energy: -0.896 local terms energy: -145.319842 where: bonds (distance) C4'-P energy: -37.072 bonds (distance) P-C4' energy: -51.566 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: 0.574 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: 10, replica: 9 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -208.065840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.065840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.065840 (E_RNA) where: Base-Base interactions energy: -89.243 where: short stacking energy: -76.212 Base-Backbone interact. energy: 0.594 local terms energy: -119.416997 where: bonds (distance) C4'-P energy: -33.543 bonds (distance) P-C4' energy: -38.516 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -0.931 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: 1 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -766.500021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.500021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.500021 (E_RNA) where: Base-Base interactions energy: -521.187 where: short stacking energy: -240.856 Base-Backbone interact. energy: -0.838 local terms energy: -244.474969 where: bonds (distance) C4'-P energy: -42.087 bonds (distance) P-C4' energy: -36.269 flat angles C4'-P-C4' energy: -52.052 flat angles P-C4'-P energy: -42.694 tors. eta vs tors. theta energy: -71.374 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: 2 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -773.876048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.876048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.876048 (E_RNA) where: Base-Base interactions energy: -520.426 where: short stacking energy: -242.437 Base-Backbone interact. energy: -0.014 local terms energy: -253.435892 where: bonds (distance) C4'-P energy: -50.884 bonds (distance) P-C4' energy: -46.716 flat angles C4'-P-C4' energy: -46.644 flat angles P-C4'-P energy: -32.628 tors. eta vs tors. theta energy: -76.564 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: 5 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -736.439841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.439841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.439841 (E_RNA) where: Base-Base interactions energy: -486.837 where: short stacking energy: -228.095 Base-Backbone interact. energy: -0.274 local terms energy: -249.328617 where: bonds (distance) C4'-P energy: -36.613 bonds (distance) P-C4' energy: -48.744 flat angles C4'-P-C4' energy: -53.274 flat angles P-C4'-P energy: -38.156 tors. eta vs tors. theta energy: -72.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -679.118389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.118389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.118389 (E_RNA) where: Base-Base interactions energy: -469.750 where: short stacking energy: -199.176 Base-Backbone interact. energy: 0.263 local terms energy: -209.630589 where: bonds (distance) C4'-P energy: -41.989 bonds (distance) P-C4' energy: -36.539 flat angles C4'-P-C4' energy: -47.660 flat angles P-C4'-P energy: -29.654 tors. eta vs tors. theta energy: -53.788 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: 5, replica: 8 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -591.653973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.653973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.653973 (E_RNA) where: Base-Base interactions energy: -393.079 where: short stacking energy: -171.003 Base-Backbone interact. energy: 0.639 local terms energy: -199.213947 where: bonds (distance) C4'-P energy: -38.660 bonds (distance) P-C4' energy: -43.915 flat angles C4'-P-C4' energy: -41.861 flat angles P-C4'-P energy: -34.983 tors. eta vs tors. theta energy: -39.795 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: 6, replica: 7 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -497.205816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.205816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.205816 (E_RNA) where: Base-Base interactions energy: -305.866 where: short stacking energy: -142.635 Base-Backbone interact. energy: -2.302 local terms energy: -189.038161 where: bonds (distance) C4'-P energy: -43.444 bonds (distance) P-C4' energy: -40.063 flat angles C4'-P-C4' energy: -41.520 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -43.138 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: 7, replica: 6 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -403.928263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.928263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.928263 (E_RNA) where: Base-Base interactions energy: -249.828 where: short stacking energy: -128.804 Base-Backbone interact. energy: 7.218 local terms energy: -161.318765 where: bonds (distance) C4'-P energy: -40.950 bonds (distance) P-C4' energy: -36.012 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -26.745 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: 8, replica: 10 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -444.266401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.266401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.266401 (E_RNA) where: Base-Base interactions energy: -290.623 where: short stacking energy: -137.900 Base-Backbone interact. energy: 1.505 local terms energy: -155.148088 where: bonds (distance) C4'-P energy: -31.506 bonds (distance) P-C4' energy: -39.320 flat angles C4'-P-C4' energy: -38.729 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -31.085 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: 9, replica: 3 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -283.115023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.115023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.115023 (E_RNA) where: Base-Base interactions energy: -145.122 where: short stacking energy: -99.182 Base-Backbone interact. energy: -0.184 local terms energy: -137.809100 where: bonds (distance) C4'-P energy: -35.285 bonds (distance) P-C4' energy: -42.595 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -8.332 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: 9 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -226.481174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.481174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.481174 (E_RNA) where: Base-Base interactions energy: -90.358 where: short stacking energy: -76.270 Base-Backbone interact. energy: -1.039 local terms energy: -135.083926 where: bonds (distance) C4'-P energy: -34.407 bonds (distance) P-C4' energy: -34.510 flat angles C4'-P-C4' energy: -39.500 flat angles P-C4'-P energy: -30.244 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: 2 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -779.579145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.579145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.579145 (E_RNA) where: Base-Base interactions energy: -532.277 where: short stacking energy: -240.024 Base-Backbone interact. energy: -0.616 local terms energy: -246.685574 where: bonds (distance) C4'-P energy: -44.842 bonds (distance) P-C4' energy: -47.294 flat angles C4'-P-C4' energy: -48.167 flat angles P-C4'-P energy: -35.094 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: 2, replica: 1 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -749.809195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.809195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.809195 (E_RNA) where: Base-Base interactions energy: -515.950 where: short stacking energy: -226.217 Base-Backbone interact. energy: -0.735 local terms energy: -233.124525 where: bonds (distance) C4'-P energy: -43.355 bonds (distance) P-C4' energy: -44.477 flat angles C4'-P-C4' energy: -46.523 flat angles P-C4'-P energy: -33.406 tors. eta vs tors. theta energy: -65.364 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: 5 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -751.969794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.969794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.969794 (E_RNA) where: Base-Base interactions energy: -510.931 where: short stacking energy: -235.585 Base-Backbone interact. energy: -0.153 local terms energy: -240.885980 where: bonds (distance) C4'-P energy: -35.944 bonds (distance) P-C4' energy: -50.476 flat angles C4'-P-C4' energy: -50.892 flat angles P-C4'-P energy: -31.351 tors. eta vs tors. theta energy: -72.222 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: 4 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -677.148412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.148412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.148412 (E_RNA) where: Base-Base interactions energy: -461.200 where: short stacking energy: -217.614 Base-Backbone interact. energy: -0.432 local terms energy: -215.515776 where: bonds (distance) C4'-P energy: -33.925 bonds (distance) P-C4' energy: -38.558 flat angles C4'-P-C4' energy: -48.615 flat angles P-C4'-P energy: -37.808 tors. eta vs tors. theta energy: -56.610 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: 8 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -567.720209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.720209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.720209 (E_RNA) where: Base-Base interactions energy: -355.473 where: short stacking energy: -181.232 Base-Backbone interact. energy: -0.830 local terms energy: -211.417012 where: bonds (distance) C4'-P energy: -42.974 bonds (distance) P-C4' energy: -40.414 flat angles C4'-P-C4' energy: -46.116 flat angles P-C4'-P energy: -31.449 tors. eta vs tors. theta energy: -50.464 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: 6, replica: 7 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -480.455026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.455026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.455026 (E_RNA) where: Base-Base interactions energy: -316.791 where: short stacking energy: -132.816 Base-Backbone interact. energy: 1.653 local terms energy: -165.317593 where: bonds (distance) C4'-P energy: -38.321 bonds (distance) P-C4' energy: -37.437 flat angles C4'-P-C4' energy: -35.854 flat angles P-C4'-P energy: -29.325 tors. eta vs tors. theta energy: -24.381 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: 7, replica: 10 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -502.939141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.939141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.939141 (E_RNA) where: Base-Base interactions energy: -318.783 where: short stacking energy: -155.464 Base-Backbone interact. energy: -0.687 local terms energy: -183.469789 where: bonds (distance) C4'-P energy: -31.730 bonds (distance) P-C4' energy: -50.380 flat angles C4'-P-C4' energy: -43.695 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -33.654 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: 6 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -374.179602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.179602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.179602 (E_RNA) where: Base-Base interactions energy: -208.558 where: short stacking energy: -111.153 Base-Backbone interact. energy: -0.962 local terms energy: -164.659514 where: bonds (distance) C4'-P energy: -39.764 bonds (distance) P-C4' energy: -51.572 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -24.245 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: 9 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -234.579622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.579622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.579622 (E_RNA) where: Base-Base interactions energy: -80.980 where: short stacking energy: -81.525 Base-Backbone interact. energy: -0.331 local terms energy: -153.268128 where: bonds (distance) C4'-P energy: -39.202 bonds (distance) P-C4' energy: -47.630 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -15.689 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: 10, replica: 3 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -283.837056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.837056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.837056 (E_RNA) where: Base-Base interactions energy: -136.809 where: short stacking energy: -94.103 Base-Backbone interact. energy: -1.390 local terms energy: -145.638145 where: bonds (distance) C4'-P energy: -34.485 bonds (distance) P-C4' energy: -47.923 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -13.940 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: 1, replica: 2 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -780.624853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.624853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.624853 (E_RNA) where: Base-Base interactions energy: -530.749 where: short stacking energy: -241.794 Base-Backbone interact. energy: -0.303 local terms energy: -249.573056 where: bonds (distance) C4'-P energy: -39.550 bonds (distance) P-C4' energy: -52.184 flat angles C4'-P-C4' energy: -51.873 flat angles P-C4'-P energy: -40.190 tors. eta vs tors. theta energy: -65.775 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: 5 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -773.827708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.827708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.827708 (E_RNA) where: Base-Base interactions energy: -532.572 where: short stacking energy: -250.801 Base-Backbone interact. energy: -1.604 local terms energy: -239.651647 where: bonds (distance) C4'-P energy: -46.519 bonds (distance) P-C4' energy: -43.385 flat angles C4'-P-C4' energy: -46.845 flat angles P-C4'-P energy: -34.127 tors. eta vs tors. theta energy: -68.776 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: 3, replica: 1 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -729.146367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.146367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.146367 (E_RNA) where: Base-Base interactions energy: -500.586 where: short stacking energy: -230.181 Base-Backbone interact. energy: -1.194 local terms energy: -227.366374 where: bonds (distance) C4'-P energy: -33.194 bonds (distance) P-C4' energy: -39.252 flat angles C4'-P-C4' energy: -52.532 flat angles P-C4'-P energy: -34.797 tors. eta vs tors. theta energy: -67.592 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: 4, replica: 4 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -714.938127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.938127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.938127 (E_RNA) where: Base-Base interactions energy: -479.336 where: short stacking energy: -215.630 Base-Backbone interact. energy: -1.491 local terms energy: -234.111056 where: bonds (distance) C4'-P energy: -41.642 bonds (distance) P-C4' energy: -35.277 flat angles C4'-P-C4' energy: -54.248 flat angles P-C4'-P energy: -34.428 tors. eta vs tors. theta energy: -68.516 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: 8 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -592.345752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.345752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.345752 (E_RNA) where: Base-Base interactions energy: -377.937 where: short stacking energy: -183.196 Base-Backbone interact. energy: -0.981 local terms energy: -213.427799 where: bonds (distance) C4'-P energy: -46.408 bonds (distance) P-C4' energy: -44.191 flat angles C4'-P-C4' energy: -42.501 flat angles P-C4'-P energy: -29.609 tors. eta vs tors. theta energy: -50.719 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: 6, replica: 10 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -504.407170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.407170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.407170 (E_RNA) where: Base-Base interactions energy: -309.471 where: short stacking energy: -161.565 Base-Backbone interact. energy: -0.404 local terms energy: -194.532332 where: bonds (distance) C4'-P energy: -39.392 bonds (distance) P-C4' energy: -42.399 flat angles C4'-P-C4' energy: -46.581 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -40.161 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: 7 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -470.252451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.252451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.252451 (E_RNA) where: Base-Base interactions energy: -297.726 where: short stacking energy: -150.561 Base-Backbone interact. energy: -1.675 local terms energy: -170.850640 where: bonds (distance) C4'-P energy: -38.148 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -45.479 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -35.018 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: 8, replica: 6 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -400.546528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.546528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.546528 (E_RNA) where: Base-Base interactions energy: -227.366 where: short stacking energy: -135.591 Base-Backbone interact. energy: -0.902 local terms energy: -172.279266 where: bonds (distance) C4'-P energy: -44.077 bonds (distance) P-C4' energy: -44.131 flat angles C4'-P-C4' energy: -37.608 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -27.945 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: 9 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -271.738682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.738682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.738682 (E_RNA) where: Base-Base interactions energy: -128.854 where: short stacking energy: -94.743 Base-Backbone interact. energy: -0.099 local terms energy: -142.786146 where: bonds (distance) C4'-P energy: -39.705 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -43.646 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -5.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -255.321120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.321120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.321120 (E_RNA) where: Base-Base interactions energy: -118.793 where: short stacking energy: -78.390 Base-Backbone interact. energy: -0.167 local terms energy: -136.361226 where: bonds (distance) C4'-P energy: -30.815 bonds (distance) P-C4' energy: -38.438 flat angles C4'-P-C4' energy: -38.563 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -6.416 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: 2 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -793.902422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.902422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.902422 (E_RNA) where: Base-Base interactions energy: -537.498 where: short stacking energy: -245.682 Base-Backbone interact. energy: -0.146 local terms energy: -256.258885 where: bonds (distance) C4'-P energy: -47.165 bonds (distance) P-C4' energy: -51.860 flat angles C4'-P-C4' energy: -47.607 flat angles P-C4'-P energy: -34.410 tors. eta vs tors. theta energy: -75.218 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: 2, replica: 5 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -777.013225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.013225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.013225 (E_RNA) where: Base-Base interactions energy: -531.539 where: short stacking energy: -229.616 Base-Backbone interact. energy: -0.683 local terms energy: -244.791299 where: bonds (distance) C4'-P energy: -48.325 bonds (distance) P-C4' energy: -44.658 flat angles C4'-P-C4' energy: -52.355 flat angles P-C4'-P energy: -28.885 tors. eta vs tors. theta energy: -70.569 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: 3, replica: 1 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -738.423475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.423475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.423475 (E_RNA) where: Base-Base interactions energy: -500.720 where: short stacking energy: -229.899 Base-Backbone interact. energy: -1.787 local terms energy: -235.916910 where: bonds (distance) C4'-P energy: -37.134 bonds (distance) P-C4' energy: -44.761 flat angles C4'-P-C4' energy: -52.282 flat angles P-C4'-P energy: -28.819 tors. eta vs tors. theta energy: -72.921 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: 4 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -723.910781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.910781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.910781 (E_RNA) where: Base-Base interactions energy: -501.238 where: short stacking energy: -225.927 Base-Backbone interact. energy: -0.703 local terms energy: -221.969532 where: bonds (distance) C4'-P energy: -32.562 bonds (distance) P-C4' energy: -44.493 flat angles C4'-P-C4' energy: -50.676 flat angles P-C4'-P energy: -34.078 tors. eta vs tors. theta energy: -60.160 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: 8 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -597.164604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.164604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.164604 (E_RNA) where: Base-Base interactions energy: -395.504 where: short stacking energy: -198.362 Base-Backbone interact. energy: -1.967 local terms energy: -199.693844 where: bonds (distance) C4'-P energy: -34.056 bonds (distance) P-C4' energy: -46.694 flat angles C4'-P-C4' energy: -47.912 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -47.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -509.055755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.055755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.055755 (E_RNA) where: Base-Base interactions energy: -331.610 where: short stacking energy: -155.013 Base-Backbone interact. energy: -0.135 local terms energy: -177.310862 where: bonds (distance) C4'-P energy: -37.438 bonds (distance) P-C4' energy: -38.813 flat angles C4'-P-C4' energy: -35.364 flat angles P-C4'-P energy: -30.553 tors. eta vs tors. theta energy: -35.142 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: 7 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -450.535000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.535000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.535000 (E_RNA) where: Base-Base interactions energy: -273.098 where: short stacking energy: -149.561 Base-Backbone interact. energy: -0.185 local terms energy: -177.252024 where: bonds (distance) C4'-P energy: -32.732 bonds (distance) P-C4' energy: -39.409 flat angles C4'-P-C4' energy: -47.531 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -29.945 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: 8, replica: 6 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -381.577786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.577786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.577786 (E_RNA) where: Base-Base interactions energy: -233.531 where: short stacking energy: -132.260 Base-Backbone interact. energy: -0.047 local terms energy: -147.998955 where: bonds (distance) C4'-P energy: -32.781 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -40.925 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -27.372 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: 9, replica: 3 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -266.132244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.132244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.132244 (E_RNA) where: Base-Base interactions energy: -145.233 where: short stacking energy: -89.078 Base-Backbone interact. energy: 3.105 local terms energy: -124.004651 where: bonds (distance) C4'-P energy: -35.695 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -36.068 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -2.421 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: 9 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -205.127930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.127930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.127930 (E_RNA) where: Base-Base interactions energy: -55.893 where: short stacking energy: -55.025 Base-Backbone interact. energy: 1.687 local terms energy: -150.921998 where: bonds (distance) C4'-P energy: -32.441 bonds (distance) P-C4' energy: -46.824 flat angles C4'-P-C4' energy: -37.262 flat angles P-C4'-P energy: -30.252 tors. eta vs tors. theta energy: -4.143 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: 1, replica: 2 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -785.669391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.669391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.669391 (E_RNA) where: Base-Base interactions energy: -531.516 where: short stacking energy: -240.636 Base-Backbone interact. energy: -1.924 local terms energy: -252.229401 where: bonds (distance) C4'-P energy: -38.392 bonds (distance) P-C4' energy: -48.001 flat angles C4'-P-C4' energy: -54.594 flat angles P-C4'-P energy: -39.593 tors. eta vs tors. theta energy: -71.649 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: 5 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -778.003017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.003017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.003017 (E_RNA) where: Base-Base interactions energy: -535.081 where: short stacking energy: -240.314 Base-Backbone interact. energy: -2.880 local terms energy: -240.042634 where: bonds (distance) C4'-P energy: -39.523 bonds (distance) P-C4' energy: -45.616 flat angles C4'-P-C4' energy: -47.381 flat angles P-C4'-P energy: -31.494 tors. eta vs tors. theta energy: -76.029 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: 1 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -735.063444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.063444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.063444 (E_RNA) where: Base-Base interactions energy: -496.329 where: short stacking energy: -219.935 Base-Backbone interact. energy: -1.004 local terms energy: -237.730489 where: bonds (distance) C4'-P energy: -45.939 bonds (distance) P-C4' energy: -43.871 flat angles C4'-P-C4' energy: -48.425 flat angles P-C4'-P energy: -34.167 tors. eta vs tors. theta energy: -65.329 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: 4, replica: 4 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -720.925255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.925255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.925255 (E_RNA) where: Base-Base interactions energy: -499.813 where: short stacking energy: -226.683 Base-Backbone interact. energy: -0.906 local terms energy: -220.206709 where: bonds (distance) C4'-P energy: -39.331 bonds (distance) P-C4' energy: -49.240 flat angles C4'-P-C4' energy: -41.991 flat angles P-C4'-P energy: -28.488 tors. eta vs tors. theta energy: -61.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -627.385744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.385744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.385744 (E_RNA) where: Base-Base interactions energy: -426.999 where: short stacking energy: -187.574 Base-Backbone interact. energy: -1.251 local terms energy: -199.135067 where: bonds (distance) C4'-P energy: -39.795 bonds (distance) P-C4' energy: -35.869 flat angles C4'-P-C4' energy: -45.035 flat angles P-C4'-P energy: -31.232 tors. eta vs tors. theta energy: -47.205 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: 6, replica: 10 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -515.062937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.062937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.062937 (E_RNA) where: Base-Base interactions energy: -315.141 where: short stacking energy: -172.475 Base-Backbone interact. energy: -0.258 local terms energy: -199.663550 where: bonds (distance) C4'-P energy: -31.866 bonds (distance) P-C4' energy: -47.980 flat angles C4'-P-C4' energy: -42.599 flat angles P-C4'-P energy: -30.121 tors. eta vs tors. theta energy: -47.098 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: 7 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -469.918552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.918552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.918552 (E_RNA) where: Base-Base interactions energy: -293.994 where: short stacking energy: -150.480 Base-Backbone interact. energy: 3.731 local terms energy: -179.655367 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -41.295 flat angles C4'-P-C4' energy: -38.829 flat angles P-C4'-P energy: -32.374 tors. eta vs tors. theta energy: -27.094 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: 8, replica: 6 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -398.723910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.723910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.723910 (E_RNA) where: Base-Base interactions energy: -244.154 where: short stacking energy: -125.068 Base-Backbone interact. energy: 3.780 local terms energy: -158.350570 where: bonds (distance) C4'-P energy: -34.115 bonds (distance) P-C4' energy: -37.694 flat angles C4'-P-C4' energy: -39.739 flat angles P-C4'-P energy: -24.410 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: 3 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -324.722621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.722621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.722621 (E_RNA) where: Base-Base interactions energy: -179.461 where: short stacking energy: -110.598 Base-Backbone interact. energy: -1.635 local terms energy: -143.626175 where: bonds (distance) C4'-P energy: -36.679 bonds (distance) P-C4' energy: -39.111 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -18.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -203.216670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.216670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.216670 (E_RNA) where: Base-Base interactions energy: -82.692 where: short stacking energy: -57.205 Base-Backbone interact. energy: -0.230 local terms energy: -120.294870 where: bonds (distance) C4'-P energy: -37.319 bonds (distance) P-C4' energy: -37.295 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: 3.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -804.398789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.398789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.398789 (E_RNA) where: Base-Base interactions energy: -546.914 where: short stacking energy: -258.850 Base-Backbone interact. energy: -0.322 local terms energy: -257.161987 where: bonds (distance) C4'-P energy: -32.231 bonds (distance) P-C4' energy: -49.492 flat angles C4'-P-C4' energy: -56.765 flat angles P-C4'-P energy: -41.574 tors. eta vs tors. theta energy: -77.099 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: 2 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -759.865399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.865399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.865399 (E_RNA) where: Base-Base interactions energy: -516.426 where: short stacking energy: -231.894 Base-Backbone interact. energy: 2.300 local terms energy: -245.738669 where: bonds (distance) C4'-P energy: -48.384 bonds (distance) P-C4' energy: -38.386 flat angles C4'-P-C4' energy: -52.556 flat angles P-C4'-P energy: -38.850 tors. eta vs tors. theta energy: -67.562 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: 3, replica: 4 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -736.357641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.357641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.357641 (E_RNA) where: Base-Base interactions energy: -491.820 where: short stacking energy: -218.358 Base-Backbone interact. energy: -0.430 local terms energy: -244.108371 where: bonds (distance) C4'-P energy: -48.954 bonds (distance) P-C4' energy: -38.765 flat angles C4'-P-C4' energy: -54.106 flat angles P-C4'-P energy: -37.051 tors. eta vs tors. theta energy: -65.233 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: 4, replica: 1 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -724.777358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.777358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.777358 (E_RNA) where: Base-Base interactions energy: -480.801 where: short stacking energy: -214.529 Base-Backbone interact. energy: -1.080 local terms energy: -242.896291 where: bonds (distance) C4'-P energy: -47.130 bonds (distance) P-C4' energy: -48.858 flat angles C4'-P-C4' energy: -51.732 flat angles P-C4'-P energy: -27.658 tors. eta vs tors. theta energy: -67.518 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: 5, replica: 8 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -602.702435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.702435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.702435 (E_RNA) where: Base-Base interactions energy: -392.524 where: short stacking energy: -183.452 Base-Backbone interact. energy: 0.125 local terms energy: -210.302715 where: bonds (distance) C4'-P energy: -32.183 bonds (distance) P-C4' energy: -46.010 flat angles C4'-P-C4' energy: -49.009 flat angles P-C4'-P energy: -34.776 tors. eta vs tors. theta energy: -48.325 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: 6, replica: 10 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -514.529356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.529356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.529356 (E_RNA) where: Base-Base interactions energy: -352.696 where: short stacking energy: -164.904 Base-Backbone interact. energy: 3.637 local terms energy: -165.470768 where: bonds (distance) C4'-P energy: -41.623 bonds (distance) P-C4' energy: -38.140 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -28.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -455.955426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.955426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.955426 (E_RNA) where: Base-Base interactions energy: -289.581 where: short stacking energy: -142.369 Base-Backbone interact. energy: 1.683 local terms energy: -168.057342 where: bonds (distance) C4'-P energy: -36.188 bonds (distance) P-C4' energy: -37.003 flat angles C4'-P-C4' energy: -41.621 flat angles P-C4'-P energy: -31.310 tors. eta vs tors. theta energy: -21.935 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: 8, replica: 6 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -433.369314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.369314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.369314 (E_RNA) where: Base-Base interactions energy: -274.871 where: short stacking energy: -132.749 Base-Backbone interact. energy: 1.166 local terms energy: -159.664910 where: bonds (distance) C4'-P energy: -34.570 bonds (distance) P-C4' energy: -39.317 flat angles C4'-P-C4' energy: -36.450 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -25.883 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: 9, replica: 3 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -319.403059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.403059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.403059 (E_RNA) where: Base-Base interactions energy: -191.730 where: short stacking energy: -96.875 Base-Backbone interact. energy: -1.538 local terms energy: -126.134952 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -33.547 flat angles C4'-P-C4' energy: -37.796 flat angles P-C4'-P energy: -29.925 tors. eta vs tors. theta energy: 0.875 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: 9 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -235.043483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.043483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.043483 (E_RNA) where: Base-Base interactions energy: -97.994 where: short stacking energy: -82.147 Base-Backbone interact. energy: 1.050 local terms energy: -138.099648 where: bonds (distance) C4'-P energy: -35.674 bonds (distance) P-C4' energy: -33.721 flat angles C4'-P-C4' energy: -36.141 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -16.100 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: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -794.565100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.565100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.565100 (E_RNA) where: Base-Base interactions energy: -537.249 where: short stacking energy: -256.595 Base-Backbone interact. energy: -0.646 local terms energy: -256.670855 where: bonds (distance) C4'-P energy: -47.714 bonds (distance) P-C4' energy: -44.787 flat angles C4'-P-C4' energy: -53.497 flat angles P-C4'-P energy: -33.224 tors. eta vs tors. theta energy: -77.449 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: 2 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -767.713235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.713235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.713235 (E_RNA) where: Base-Base interactions energy: -514.417 where: short stacking energy: -242.647 Base-Backbone interact. energy: -1.395 local terms energy: -251.901239 where: bonds (distance) C4'-P energy: -48.407 bonds (distance) P-C4' energy: -43.694 flat angles C4'-P-C4' energy: -55.967 flat angles P-C4'-P energy: -30.995 tors. eta vs tors. theta energy: -72.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -745.369763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.369763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.369763 (E_RNA) where: Base-Base interactions energy: -513.629 where: short stacking energy: -240.867 Base-Backbone interact. energy: -0.792 local terms energy: -230.948445 where: bonds (distance) C4'-P energy: -38.690 bonds (distance) P-C4' energy: -53.709 flat angles C4'-P-C4' energy: -37.918 flat angles P-C4'-P energy: -31.034 tors. eta vs tors. theta energy: -69.597 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: 1 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -716.445088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.445088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.445088 (E_RNA) where: Base-Base interactions energy: -493.231 where: short stacking energy: -231.199 Base-Backbone interact. energy: 0.606 local terms energy: -223.819615 where: bonds (distance) C4'-P energy: -38.554 bonds (distance) P-C4' energy: -38.546 flat angles C4'-P-C4' energy: -48.923 flat angles P-C4'-P energy: -31.583 tors. eta vs tors. theta energy: -66.214 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: 8 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -588.786748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.786748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.786748 (E_RNA) where: Base-Base interactions energy: -397.159 where: short stacking energy: -183.788 Base-Backbone interact. energy: -0.993 local terms energy: -190.634094 where: bonds (distance) C4'-P energy: -38.279 bonds (distance) P-C4' energy: -32.925 flat angles C4'-P-C4' energy: -38.596 flat angles P-C4'-P energy: -34.126 tors. eta vs tors. theta energy: -46.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -566.115891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.115891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.115891 (E_RNA) where: Base-Base interactions energy: -373.016 where: short stacking energy: -176.414 Base-Backbone interact. energy: -0.541 local terms energy: -192.558953 where: bonds (distance) C4'-P energy: -41.798 bonds (distance) P-C4' energy: -45.357 flat angles C4'-P-C4' energy: -36.721 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -48.261 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: 7, replica: 7 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -432.239391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.239391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.239391 (E_RNA) where: Base-Base interactions energy: -268.095 where: short stacking energy: -134.369 Base-Backbone interact. energy: -0.982 local terms energy: -163.162541 where: bonds (distance) C4'-P energy: -39.434 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -41.975 flat angles P-C4'-P energy: -27.884 tors. eta vs tors. theta energy: -23.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -443.495697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.495697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.495697 (E_RNA) where: Base-Base interactions energy: -255.960 where: short stacking energy: -121.986 Base-Backbone interact. energy: -2.143 local terms energy: -185.393002 where: bonds (distance) C4'-P energy: -33.721 bonds (distance) P-C4' energy: -48.517 flat angles C4'-P-C4' energy: -50.938 flat angles P-C4'-P energy: -30.915 tors. eta vs tors. theta energy: -21.302 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: 3 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -338.976510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.976510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.976510 (E_RNA) where: Base-Base interactions energy: -187.383 where: short stacking energy: -89.768 Base-Backbone interact. energy: -0.428 local terms energy: -151.165750 where: bonds (distance) C4'-P energy: -39.552 bonds (distance) P-C4' energy: -38.772 flat angles C4'-P-C4' energy: -35.997 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -10.718 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: 9 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -201.052520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.052520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.052520 (E_RNA) where: Base-Base interactions energy: -63.643 where: short stacking energy: -55.606 Base-Backbone interact. energy: -1.082 local terms energy: -136.327460 where: bonds (distance) C4'-P energy: -30.717 bonds (distance) P-C4' energy: -49.555 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -28.842 tors. eta vs tors. theta energy: 5.479 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: 1, replica: 5 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -796.521702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.521702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.521702 (E_RNA) where: Base-Base interactions energy: -529.436 where: short stacking energy: -243.807 Base-Backbone interact. energy: -1.803 local terms energy: -265.282562 where: bonds (distance) C4'-P energy: -49.250 bonds (distance) P-C4' energy: -53.498 flat angles C4'-P-C4' energy: -52.362 flat angles P-C4'-P energy: -36.101 tors. eta vs tors. theta energy: -74.073 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: 2 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -764.922827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.922827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.922827 (E_RNA) where: Base-Base interactions energy: -532.626 where: short stacking energy: -243.141 Base-Backbone interact. energy: -0.433 local terms energy: -231.864169 where: bonds (distance) C4'-P energy: -35.544 bonds (distance) P-C4' energy: -39.491 flat angles C4'-P-C4' energy: -51.392 flat angles P-C4'-P energy: -34.471 tors. eta vs tors. theta energy: -70.967 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: 1 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -746.786983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.786983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.786983 (E_RNA) where: Base-Base interactions energy: -505.162 where: short stacking energy: -233.698 Base-Backbone interact. energy: -0.176 local terms energy: -241.448610 where: bonds (distance) C4'-P energy: -37.066 bonds (distance) P-C4' energy: -45.706 flat angles C4'-P-C4' energy: -48.335 flat angles P-C4'-P energy: -38.054 tors. eta vs tors. theta energy: -72.287 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: 4, replica: 4 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -709.832055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.832055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.832055 (E_RNA) where: Base-Base interactions energy: -494.274 where: short stacking energy: -219.787 Base-Backbone interact. energy: -1.389 local terms energy: -214.168607 where: bonds (distance) C4'-P energy: -36.761 bonds (distance) P-C4' energy: -38.583 flat angles C4'-P-C4' energy: -40.836 flat angles P-C4'-P energy: -32.766 tors. eta vs tors. theta energy: -65.223 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: 10 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -594.175311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.175311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.175311 (E_RNA) where: Base-Base interactions energy: -388.942 where: short stacking energy: -180.794 Base-Backbone interact. energy: -1.868 local terms energy: -203.365680 where: bonds (distance) C4'-P energy: -39.367 bonds (distance) P-C4' energy: -45.177 flat angles C4'-P-C4' energy: -39.338 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -50.087 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: 6, replica: 8 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -589.080051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.080051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.080051 (E_RNA) where: Base-Base interactions energy: -389.389 where: short stacking energy: -182.212 Base-Backbone interact. energy: -1.067 local terms energy: -198.623593 where: bonds (distance) C4'-P energy: -41.662 bonds (distance) P-C4' energy: -38.885 flat angles C4'-P-C4' energy: -43.812 flat angles P-C4'-P energy: -30.221 tors. eta vs tors. theta energy: -44.043 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: 6 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -459.391649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.391649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.391649 (E_RNA) where: Base-Base interactions energy: -303.626 where: short stacking energy: -150.816 Base-Backbone interact. energy: -1.298 local terms energy: -154.467897 where: bonds (distance) C4'-P energy: -38.224 bonds (distance) P-C4' energy: -33.824 flat angles C4'-P-C4' energy: -35.709 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -35.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -383.454676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.454676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.454676 (E_RNA) where: Base-Base interactions energy: -236.384 where: short stacking energy: -123.926 Base-Backbone interact. energy: -0.535 local terms energy: -146.535257 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -44.565 flat angles C4'-P-C4' energy: -43.460 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -15.501 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: 3 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -325.454642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.454642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.454642 (E_RNA) where: Base-Base interactions energy: -160.529 where: short stacking energy: -76.582 Base-Backbone interact. energy: -1.256 local terms energy: -163.669807 where: bonds (distance) C4'-P energy: -45.804 bonds (distance) P-C4' energy: -49.733 flat angles C4'-P-C4' energy: -44.200 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -3.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -204.294257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.294257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.294257 (E_RNA) where: Base-Base interactions energy: -73.102 where: short stacking energy: -71.534 Base-Backbone interact. energy: 0.272 local terms energy: -131.463424 where: bonds (distance) C4'-P energy: -39.821 bonds (distance) P-C4' energy: -48.414 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -1.226 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: 5 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -794.234172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.234172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.234172 (E_RNA) where: Base-Base interactions energy: -547.711 where: short stacking energy: -246.495 Base-Backbone interact. energy: -0.604 local terms energy: -245.919338 where: bonds (distance) C4'-P energy: -35.429 bonds (distance) P-C4' energy: -42.944 flat angles C4'-P-C4' energy: -53.691 flat angles P-C4'-P energy: -36.554 tors. eta vs tors. theta energy: -77.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -760.658085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.658085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.658085 (E_RNA) where: Base-Base interactions energy: -515.123 where: short stacking energy: -225.788 Base-Backbone interact. energy: -0.813 local terms energy: -244.722768 where: bonds (distance) C4'-P energy: -44.192 bonds (distance) P-C4' energy: -40.846 flat angles C4'-P-C4' energy: -53.783 flat angles P-C4'-P energy: -37.001 tors. eta vs tors. theta energy: -68.901 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: 3, replica: 1 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -739.162557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.162557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.162557 (E_RNA) where: Base-Base interactions energy: -497.795 where: short stacking energy: -225.749 Base-Backbone interact. energy: -0.693 local terms energy: -240.675184 where: bonds (distance) C4'-P energy: -42.273 bonds (distance) P-C4' energy: -41.526 flat angles C4'-P-C4' energy: -56.026 flat angles P-C4'-P energy: -34.046 tors. eta vs tors. theta energy: -66.804 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: 4 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -706.188705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.188705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.188705 (E_RNA) where: Base-Base interactions energy: -484.692 where: short stacking energy: -215.106 Base-Backbone interact. energy: -1.249 local terms energy: -220.247513 where: bonds (distance) C4'-P energy: -45.031 bonds (distance) P-C4' energy: -42.209 flat angles C4'-P-C4' energy: -48.928 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -59.591 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: 5, replica: 10 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -600.696678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.696678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.696678 (E_RNA) where: Base-Base interactions energy: -396.967 where: short stacking energy: -175.747 Base-Backbone interact. energy: -1.211 local terms energy: -202.519182 where: bonds (distance) C4'-P energy: -39.595 bonds (distance) P-C4' energy: -44.390 flat angles C4'-P-C4' energy: -48.595 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -42.980 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: 6, replica: 8 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -576.997105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.997105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.997105 (E_RNA) where: Base-Base interactions energy: -399.473 where: short stacking energy: -156.242 Base-Backbone interact. energy: -3.329 local terms energy: -174.195586 where: bonds (distance) C4'-P energy: -28.928 bonds (distance) P-C4' energy: -39.591 flat angles C4'-P-C4' energy: -42.140 flat angles P-C4'-P energy: -27.493 tors. eta vs tors. theta energy: -36.044 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: 7, replica: 6 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -430.258608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.258608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.258608 (E_RNA) where: Base-Base interactions energy: -258.995 where: short stacking energy: -110.341 Base-Backbone interact. energy: -0.223 local terms energy: -171.041286 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -37.424 flat angles C4'-P-C4' energy: -50.881 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -21.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -346.596464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.596464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.596464 (E_RNA) where: Base-Base interactions energy: -183.327 where: short stacking energy: -112.287 Base-Backbone interact. energy: -1.211 local terms energy: -162.059291 where: bonds (distance) C4'-P energy: -40.856 bonds (distance) P-C4' energy: -43.795 flat angles C4'-P-C4' energy: -39.537 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -15.152 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: 9, replica: 7 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -398.338599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.338599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.338599 (E_RNA) where: Base-Base interactions energy: -221.356 where: short stacking energy: -117.554 Base-Backbone interact. energy: -0.445 local terms energy: -176.538233 where: bonds (distance) C4'-P energy: -45.853 bonds (distance) P-C4' energy: -44.761 flat angles C4'-P-C4' energy: -36.379 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -27.813 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: 10, replica: 9 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -221.962394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.962394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.962394 (E_RNA) where: Base-Base interactions energy: -109.200 where: short stacking energy: -73.621 Base-Backbone interact. energy: -2.656 local terms energy: -110.105941 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -46.735 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: 8.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -796.313682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.313682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.313682 (E_RNA) where: Base-Base interactions energy: -545.925 where: short stacking energy: -246.744 Base-Backbone interact. energy: -0.133 local terms energy: -250.255787 where: bonds (distance) C4'-P energy: -48.553 bonds (distance) P-C4' energy: -43.668 flat angles C4'-P-C4' energy: -52.431 flat angles P-C4'-P energy: -32.195 tors. eta vs tors. theta energy: -73.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -778.741700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.741700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.741700 (E_RNA) where: Base-Base interactions energy: -528.331 where: short stacking energy: -244.869 Base-Backbone interact. energy: -2.493 local terms energy: -247.917585 where: bonds (distance) C4'-P energy: -45.085 bonds (distance) P-C4' energy: -44.097 flat angles C4'-P-C4' energy: -53.485 flat angles P-C4'-P energy: -30.281 tors. eta vs tors. theta energy: -74.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -744.965454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.965454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.965454 (E_RNA) where: Base-Base interactions energy: -515.629 where: short stacking energy: -234.130 Base-Backbone interact. energy: -0.111 local terms energy: -229.225695 where: bonds (distance) C4'-P energy: -40.745 bonds (distance) P-C4' energy: -42.846 flat angles C4'-P-C4' energy: -44.928 flat angles P-C4'-P energy: -29.299 tors. eta vs tors. theta energy: -71.407 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: 4 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -701.027679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.027679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.027679 (E_RNA) where: Base-Base interactions energy: -484.355 where: short stacking energy: -209.681 Base-Backbone interact. energy: -0.410 local terms energy: -216.262608 where: bonds (distance) C4'-P energy: -42.913 bonds (distance) P-C4' energy: -39.030 flat angles C4'-P-C4' energy: -44.956 flat angles P-C4'-P energy: -29.091 tors. eta vs tors. theta energy: -60.272 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: 5, replica: 10 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -597.177077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.177077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.177077 (E_RNA) where: Base-Base interactions energy: -387.116 where: short stacking energy: -183.204 Base-Backbone interact. energy: -0.876 local terms energy: -209.184531 where: bonds (distance) C4'-P energy: -38.784 bonds (distance) P-C4' energy: -45.670 flat angles C4'-P-C4' energy: -49.561 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: -47.667 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: 6, replica: 8 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -540.836873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.836873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.836873 (E_RNA) where: Base-Base interactions energy: -353.483 where: short stacking energy: -155.408 Base-Backbone interact. energy: 0.407 local terms energy: -187.761658 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -44.331 flat angles C4'-P-C4' energy: -45.840 flat angles P-C4'-P energy: -32.781 tors. eta vs tors. theta energy: -38.503 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: 7, replica: 6 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -415.390563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.390563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.390563 (E_RNA) where: Base-Base interactions energy: -250.949 where: short stacking energy: -127.051 Base-Backbone interact. energy: -2.435 local terms energy: -162.006776 where: bonds (distance) C4'-P energy: -38.112 bonds (distance) P-C4' energy: -38.533 flat angles C4'-P-C4' energy: -36.593 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -25.341 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: 8, replica: 3 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -315.549965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.549965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.549965 (E_RNA) where: Base-Base interactions energy: -164.087 where: short stacking energy: -111.827 Base-Backbone interact. energy: -0.896 local terms energy: -150.566380 where: bonds (distance) C4'-P energy: -36.053 bonds (distance) P-C4' energy: -42.393 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -27.235 tors. eta vs tors. theta energy: -15.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -419.416344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.416344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.416344 (E_RNA) where: Base-Base interactions energy: -253.192 where: short stacking energy: -136.872 Base-Backbone interact. energy: -0.501 local terms energy: -165.723592 where: bonds (distance) C4'-P energy: -40.560 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -44.134 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -29.285 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: 9 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -210.114990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.114990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.114990 (E_RNA) where: Base-Base interactions energy: -88.056 where: short stacking energy: -66.415 Base-Backbone interact. energy: -1.520 local terms energy: -120.538616 where: bonds (distance) C4'-P energy: -38.830 bonds (distance) P-C4' energy: -42.577 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: 10.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -774.958852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.958852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.958852 (E_RNA) where: Base-Base interactions energy: -526.119 where: short stacking energy: -234.645 Base-Backbone interact. energy: -0.332 local terms energy: -248.508211 where: bonds (distance) C4'-P energy: -46.694 bonds (distance) P-C4' energy: -43.518 flat angles C4'-P-C4' energy: -50.959 flat angles P-C4'-P energy: -39.072 tors. eta vs tors. theta energy: -68.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -781.335617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.335617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.335617 (E_RNA) where: Base-Base interactions energy: -542.915 where: short stacking energy: -244.894 Base-Backbone interact. energy: -1.560 local terms energy: -236.860811 where: bonds (distance) C4'-P energy: -36.217 bonds (distance) P-C4' energy: -43.628 flat angles C4'-P-C4' energy: -47.761 flat angles P-C4'-P energy: -36.924 tors. eta vs tors. theta energy: -72.332 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: 3, replica: 1 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -749.912400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.912400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.912400 (E_RNA) where: Base-Base interactions energy: -502.001 where: short stacking energy: -235.627 Base-Backbone interact. energy: -1.258 local terms energy: -246.653627 where: bonds (distance) C4'-P energy: -41.742 bonds (distance) P-C4' energy: -51.471 flat angles C4'-P-C4' energy: -48.203 flat angles P-C4'-P energy: -35.448 tors. eta vs tors. theta energy: -69.790 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: 4, replica: 4 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -716.852514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.852514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.852514 (E_RNA) where: Base-Base interactions energy: -487.527 where: short stacking energy: -210.935 Base-Backbone interact. energy: 0.666 local terms energy: -229.991373 where: bonds (distance) C4'-P energy: -42.932 bonds (distance) P-C4' energy: -43.509 flat angles C4'-P-C4' energy: -41.603 flat angles P-C4'-P energy: -43.354 tors. eta vs tors. theta energy: -58.594 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: 5, replica: 10 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -590.719578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.719578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.719578 (E_RNA) where: Base-Base interactions energy: -374.929 where: short stacking energy: -166.815 Base-Backbone interact. energy: -0.211 local terms energy: -215.579192 where: bonds (distance) C4'-P energy: -41.417 bonds (distance) P-C4' energy: -38.435 flat angles C4'-P-C4' energy: -51.754 flat angles P-C4'-P energy: -35.848 tors. eta vs tors. theta energy: -48.125 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: 6, replica: 8 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -546.297304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.297304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.297304 (E_RNA) where: Base-Base interactions energy: -378.853 where: short stacking energy: -171.856 Base-Backbone interact. energy: 2.461 local terms energy: -169.905407 where: bonds (distance) C4'-P energy: -37.658 bonds (distance) P-C4' energy: -36.449 flat angles C4'-P-C4' energy: -39.139 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -35.170 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: 7, replica: 6 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -401.161688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.161688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.161688 (E_RNA) where: Base-Base interactions energy: -232.417 where: short stacking energy: -106.590 Base-Backbone interact. energy: 0.237 local terms energy: -168.982028 where: bonds (distance) C4'-P energy: -35.883 bonds (distance) P-C4' energy: -44.937 flat angles C4'-P-C4' energy: -35.661 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -27.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -429.201676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.201676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.201676 (E_RNA) where: Base-Base interactions energy: -237.520 where: short stacking energy: -119.861 Base-Backbone interact. energy: 1.530 local terms energy: -193.211722 where: bonds (distance) C4'-P energy: -39.156 bonds (distance) P-C4' energy: -45.181 flat angles C4'-P-C4' energy: -43.883 flat angles P-C4'-P energy: -32.478 tors. eta vs tors. theta energy: -32.513 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: 9, replica: 3 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -309.880198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.880198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.880198 (E_RNA) where: Base-Base interactions energy: -172.436 where: short stacking energy: -99.844 Base-Backbone interact. energy: 2.854 local terms energy: -140.297433 where: bonds (distance) C4'-P energy: -31.639 bonds (distance) P-C4' energy: -39.843 flat angles C4'-P-C4' energy: -37.729 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -11.554 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: 9 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -252.600770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.600770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.600770 (E_RNA) where: Base-Base interactions energy: -102.841 where: short stacking energy: -72.708 Base-Backbone interact. energy: -1.989 local terms energy: -147.771284 where: bonds (distance) C4'-P energy: -35.181 bonds (distance) P-C4' energy: -46.175 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -11.301 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: 274 Temperature: 0.900000 Total energy: -797.109987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.109987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.109987 (E_RNA) where: Base-Base interactions energy: -546.511 where: short stacking energy: -243.907 Base-Backbone interact. energy: -1.156 local terms energy: -249.442364 where: bonds (distance) C4'-P energy: -45.090 bonds (distance) P-C4' energy: -52.734 flat angles C4'-P-C4' energy: -56.028 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -70.829 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: 2 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -769.951286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.951286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.951286 (E_RNA) where: Base-Base interactions energy: -535.347 where: short stacking energy: -235.676 Base-Backbone interact. energy: -0.407 local terms energy: -234.197857 where: bonds (distance) C4'-P energy: -38.228 bonds (distance) P-C4' energy: -38.676 flat angles C4'-P-C4' energy: -49.811 flat angles P-C4'-P energy: -41.011 tors. eta vs tors. theta energy: -66.472 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: 3, replica: 1 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -730.285143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.285143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.285143 (E_RNA) where: Base-Base interactions energy: -498.301 where: short stacking energy: -220.869 Base-Backbone interact. energy: -1.606 local terms energy: -230.378440 where: bonds (distance) C4'-P energy: -36.208 bonds (distance) P-C4' energy: -39.327 flat angles C4'-P-C4' energy: -50.090 flat angles P-C4'-P energy: -32.453 tors. eta vs tors. theta energy: -72.301 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: 4, replica: 4 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -704.925681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.925681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.925681 (E_RNA) where: Base-Base interactions energy: -479.586 where: short stacking energy: -214.398 Base-Backbone interact. energy: -1.957 local terms energy: -223.382947 where: bonds (distance) C4'-P energy: -47.944 bonds (distance) P-C4' energy: -35.237 flat angles C4'-P-C4' energy: -46.098 flat angles P-C4'-P energy: -35.440 tors. eta vs tors. theta energy: -58.665 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: 10 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -597.884406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.884406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.884406 (E_RNA) where: Base-Base interactions energy: -387.032 where: short stacking energy: -178.235 Base-Backbone interact. energy: -1.630 local terms energy: -209.221891 where: bonds (distance) C4'-P energy: -42.511 bonds (distance) P-C4' energy: -40.213 flat angles C4'-P-C4' energy: -38.738 flat angles P-C4'-P energy: -36.924 tors. eta vs tors. theta energy: -50.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -599.141290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.141290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.141290 (E_RNA) where: Base-Base interactions energy: -382.780 where: short stacking energy: -180.746 Base-Backbone interact. energy: -1.542 local terms energy: -214.819640 where: bonds (distance) C4'-P energy: -38.268 bonds (distance) P-C4' energy: -42.583 flat angles C4'-P-C4' energy: -45.547 flat angles P-C4'-P energy: -34.103 tors. eta vs tors. theta energy: -54.318 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: 7, replica: 7 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -449.166776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.166776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.166776 (E_RNA) where: Base-Base interactions energy: -269.101 where: short stacking energy: -142.066 Base-Backbone interact. energy: 1.242 local terms energy: -181.307743 where: bonds (distance) C4'-P energy: -40.525 bonds (distance) P-C4' energy: -37.999 flat angles C4'-P-C4' energy: -49.969 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -34.834 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: 6 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -409.900082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.900082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.900082 (E_RNA) where: Base-Base interactions energy: -243.266 where: short stacking energy: -120.863 Base-Backbone interact. energy: 2.359 local terms energy: -168.993086 where: bonds (distance) C4'-P energy: -41.569 bonds (distance) P-C4' energy: -44.181 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -30.892 tors. eta vs tors. theta energy: -25.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -324.398660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.398660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.398660 (E_RNA) where: Base-Base interactions energy: -156.816 where: short stacking energy: -96.305 Base-Backbone interact. energy: -0.513 local terms energy: -167.068912 where: bonds (distance) C4'-P energy: -37.527 bonds (distance) P-C4' energy: -41.363 flat angles C4'-P-C4' energy: -46.615 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -21.804 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: 10, replica: 9 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -214.362683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.362683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.362683 (E_RNA) where: Base-Base interactions energy: -84.372 where: short stacking energy: -77.870 Base-Backbone interact. energy: -1.497 local terms energy: -128.493044 where: bonds (distance) C4'-P energy: -32.704 bonds (distance) P-C4' energy: -43.045 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: 1.716 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: 1, replica: 5 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -782.052217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.052217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.052217 (E_RNA) where: Base-Base interactions energy: -526.673 where: short stacking energy: -248.273 Base-Backbone interact. energy: -0.664 local terms energy: -254.715025 where: bonds (distance) C4'-P energy: -45.884 bonds (distance) P-C4' energy: -42.450 flat angles C4'-P-C4' energy: -55.982 flat angles P-C4'-P energy: -33.106 tors. eta vs tors. theta energy: -77.293 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: 2, replica: 1 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -754.494895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.494895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.494895 (E_RNA) where: Base-Base interactions energy: -510.922 where: short stacking energy: -246.345 Base-Backbone interact. energy: -1.671 local terms energy: -241.901601 where: bonds (distance) C4'-P energy: -45.809 bonds (distance) P-C4' energy: -40.727 flat angles C4'-P-C4' energy: -52.858 flat angles P-C4'-P energy: -30.731 tors. eta vs tors. theta energy: -71.777 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: 2 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -752.713845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.713845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.713845 (E_RNA) where: Base-Base interactions energy: -513.804 where: short stacking energy: -225.158 Base-Backbone interact. energy: -3.240 local terms energy: -235.670439 where: bonds (distance) C4'-P energy: -41.701 bonds (distance) P-C4' energy: -48.255 flat angles C4'-P-C4' energy: -49.395 flat angles P-C4'-P energy: -33.664 tors. eta vs tors. theta energy: -62.655 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: 4, replica: 4 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -710.215909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.215909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.215909 (E_RNA) where: Base-Base interactions energy: -482.595 where: short stacking energy: -218.199 Base-Backbone interact. energy: -1.624 local terms energy: -225.996703 where: bonds (distance) C4'-P energy: -41.263 bonds (distance) P-C4' energy: -39.936 flat angles C4'-P-C4' energy: -46.285 flat angles P-C4'-P energy: -38.039 tors. eta vs tors. theta energy: -60.474 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: 5, replica: 10 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -596.659343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.659343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.659343 (E_RNA) where: Base-Base interactions energy: -392.399 where: short stacking energy: -180.213 Base-Backbone interact. energy: -1.548 local terms energy: -202.711962 where: bonds (distance) C4'-P energy: -48.479 bonds (distance) P-C4' energy: -46.450 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -50.381 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: 8 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -564.801238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.801238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.801238 (E_RNA) where: Base-Base interactions energy: -367.918 where: short stacking energy: -162.952 Base-Backbone interact. energy: -1.163 local terms energy: -195.719810 where: bonds (distance) C4'-P energy: -32.753 bonds (distance) P-C4' energy: -44.558 flat angles C4'-P-C4' energy: -48.669 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -47.558 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: 7, replica: 7 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -447.731314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.731314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.731314 (E_RNA) where: Base-Base interactions energy: -262.738 where: short stacking energy: -137.588 Base-Backbone interact. energy: -0.843 local terms energy: -184.149929 where: bonds (distance) C4'-P energy: -36.968 bonds (distance) P-C4' energy: -36.906 flat angles C4'-P-C4' energy: -50.415 flat angles P-C4'-P energy: -28.851 tors. eta vs tors. theta energy: -31.011 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: 6 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -402.466393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.466393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.466393 (E_RNA) where: Base-Base interactions energy: -228.070 where: short stacking energy: -132.379 Base-Backbone interact. energy: -1.629 local terms energy: -172.767388 where: bonds (distance) C4'-P energy: -37.812 bonds (distance) P-C4' energy: -44.545 flat angles C4'-P-C4' energy: -43.876 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -23.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -312.274780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.274780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.274780 (E_RNA) where: Base-Base interactions energy: -169.343 where: short stacking energy: -120.912 Base-Backbone interact. energy: 0.456 local terms energy: -143.387770 where: bonds (distance) C4'-P energy: -34.619 bonds (distance) P-C4' energy: -45.067 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -16.128 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: 9 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -222.073526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.073526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.073526 (E_RNA) where: Base-Base interactions energy: -87.257 where: short stacking energy: -75.512 Base-Backbone interact. energy: -1.021 local terms energy: -133.795389 where: bonds (distance) C4'-P energy: -39.302 bonds (distance) P-C4' energy: -37.345 flat angles C4'-P-C4' energy: -36.573 flat angles P-C4'-P energy: -7.758 tors. eta vs tors. theta energy: -12.817 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: 1 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -769.184607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.184607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.184607 (E_RNA) where: Base-Base interactions energy: -521.344 where: short stacking energy: -242.367 Base-Backbone interact. energy: -0.467 local terms energy: -247.374178 where: bonds (distance) C4'-P energy: -43.578 bonds (distance) P-C4' energy: -43.425 flat angles C4'-P-C4' energy: -53.711 flat angles P-C4'-P energy: -35.523 tors. eta vs tors. theta energy: -71.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -787.242184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.242184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.242184 (E_RNA) where: Base-Base interactions energy: -535.341 where: short stacking energy: -256.551 Base-Backbone interact. energy: -0.843 local terms energy: -251.058689 where: bonds (distance) C4'-P energy: -43.204 bonds (distance) P-C4' energy: -40.403 flat angles C4'-P-C4' energy: -54.840 flat angles P-C4'-P energy: -38.074 tors. eta vs tors. theta energy: -74.539 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: 3, replica: 2 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -735.297632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.297632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.297632 (E_RNA) where: Base-Base interactions energy: -507.964 where: short stacking energy: -227.045 Base-Backbone interact. energy: -0.743 local terms energy: -226.591073 where: bonds (distance) C4'-P energy: -43.617 bonds (distance) P-C4' energy: -41.450 flat angles C4'-P-C4' energy: -43.365 flat angles P-C4'-P energy: -36.206 tors. eta vs tors. theta energy: -61.953 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: 4, replica: 4 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -695.162846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.162846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.162846 (E_RNA) where: Base-Base interactions energy: -482.576 where: short stacking energy: -210.635 Base-Backbone interact. energy: 0.551 local terms energy: -213.137720 where: bonds (distance) C4'-P energy: -39.596 bonds (distance) P-C4' energy: -41.926 flat angles C4'-P-C4' energy: -47.600 flat angles P-C4'-P energy: -32.579 tors. eta vs tors. theta energy: -51.436 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: 10 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -608.147633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.147633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.147633 (E_RNA) where: Base-Base interactions energy: -387.325 where: short stacking energy: -186.671 Base-Backbone interact. energy: -2.437 local terms energy: -218.385605 where: bonds (distance) C4'-P energy: -43.633 bonds (distance) P-C4' energy: -41.061 flat angles C4'-P-C4' energy: -45.241 flat angles P-C4'-P energy: -29.009 tors. eta vs tors. theta energy: -59.441 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: 6, replica: 8 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -580.280494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.280494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.280494 (E_RNA) where: Base-Base interactions energy: -392.958 where: short stacking energy: -177.149 Base-Backbone interact. energy: -2.151 local terms energy: -185.171451 where: bonds (distance) C4'-P energy: -34.727 bonds (distance) P-C4' energy: -42.513 flat angles C4'-P-C4' energy: -42.374 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -43.578 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: 7, replica: 6 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -405.190731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.190731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.190731 (E_RNA) where: Base-Base interactions energy: -235.446 where: short stacking energy: -117.264 Base-Backbone interact. energy: -0.963 local terms energy: -168.781658 where: bonds (distance) C4'-P energy: -44.814 bonds (distance) P-C4' energy: -36.469 flat angles C4'-P-C4' energy: -40.584 flat angles P-C4'-P energy: -33.809 tors. eta vs tors. theta energy: -13.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -402.903026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.903026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.903026 (E_RNA) where: Base-Base interactions energy: -238.641 where: short stacking energy: -124.749 Base-Backbone interact. energy: -0.967 local terms energy: -163.295083 where: bonds (distance) C4'-P energy: -33.196 bonds (distance) P-C4' energy: -31.286 flat angles C4'-P-C4' energy: -37.518 flat angles P-C4'-P energy: -29.376 tors. eta vs tors. theta energy: -31.919 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: 9, replica: 3 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -293.392963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.392963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.392963 (E_RNA) where: Base-Base interactions energy: -149.072 where: short stacking energy: -88.750 Base-Backbone interact. energy: -0.707 local terms energy: -143.613660 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -37.982 flat angles C4'-P-C4' energy: -45.613 flat angles P-C4'-P energy: -28.536 tors. eta vs tors. theta energy: -6.723 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: 9 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -213.517438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.517438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.517438 (E_RNA) where: Base-Base interactions energy: -87.938 where: short stacking energy: -62.910 Base-Backbone interact. energy: 0.330 local terms energy: -125.910350 where: bonds (distance) C4'-P energy: -38.984 bonds (distance) P-C4' energy: -37.753 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -2.312 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: 277 Temperature: 0.900000 Total energy: -757.055590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.055590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.055590 (E_RNA) where: Base-Base interactions energy: -506.575 where: short stacking energy: -229.899 Base-Backbone interact. energy: -0.245 local terms energy: -250.235249 where: bonds (distance) C4'-P energy: -45.801 bonds (distance) P-C4' energy: -45.180 flat angles C4'-P-C4' energy: -45.247 flat angles P-C4'-P energy: -43.483 tors. eta vs tors. theta energy: -70.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -783.788410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.788410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.788410 (E_RNA) where: Base-Base interactions energy: -527.693 where: short stacking energy: -244.501 Base-Backbone interact. energy: -0.771 local terms energy: -255.324792 where: bonds (distance) C4'-P energy: -43.869 bonds (distance) P-C4' energy: -49.570 flat angles C4'-P-C4' energy: -52.482 flat angles P-C4'-P energy: -34.774 tors. eta vs tors. theta energy: -74.630 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: 2 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -743.084850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.084850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.084850 (E_RNA) where: Base-Base interactions energy: -495.699 where: short stacking energy: -233.243 Base-Backbone interact. energy: 0.550 local terms energy: -247.935693 where: bonds (distance) C4'-P energy: -48.928 bonds (distance) P-C4' energy: -44.268 flat angles C4'-P-C4' energy: -51.192 flat angles P-C4'-P energy: -34.441 tors. eta vs tors. theta energy: -69.107 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: 4, replica: 4 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -681.808952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.808952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.808952 (E_RNA) where: Base-Base interactions energy: -463.730 where: short stacking energy: -209.238 Base-Backbone interact. energy: -0.194 local terms energy: -217.884928 where: bonds (distance) C4'-P energy: -46.800 bonds (distance) P-C4' energy: -39.884 flat angles C4'-P-C4' energy: -42.967 flat angles P-C4'-P energy: -35.220 tors. eta vs tors. theta energy: -53.015 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: 5, replica: 10 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -591.740360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.740360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.740360 (E_RNA) where: Base-Base interactions energy: -391.023 where: short stacking energy: -181.346 Base-Backbone interact. energy: -0.953 local terms energy: -199.764187 where: bonds (distance) C4'-P energy: -41.638 bonds (distance) P-C4' energy: -39.968 flat angles C4'-P-C4' energy: -46.320 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -48.095 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: 6, replica: 8 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -565.809039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.809039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.809039 (E_RNA) where: Base-Base interactions energy: -367.412 where: short stacking energy: -163.119 Base-Backbone interact. energy: -0.825 local terms energy: -197.571293 where: bonds (distance) C4'-P energy: -32.774 bonds (distance) P-C4' energy: -41.072 flat angles C4'-P-C4' energy: -41.908 flat angles P-C4'-P energy: -34.169 tors. eta vs tors. theta energy: -47.648 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: 7, replica: 6 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -417.353480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.353480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.353480 (E_RNA) where: Base-Base interactions energy: -234.534 where: short stacking energy: -122.574 Base-Backbone interact. energy: -0.678 local terms energy: -182.141159 where: bonds (distance) C4'-P energy: -44.763 bonds (distance) P-C4' energy: -38.741 flat angles C4'-P-C4' energy: -46.588 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -27.405 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: 7 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -415.809091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.809091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.809091 (E_RNA) where: Base-Base interactions energy: -255.880 where: short stacking energy: -129.641 Base-Backbone interact. energy: -0.037 local terms energy: -159.892324 where: bonds (distance) C4'-P energy: -34.894 bonds (distance) P-C4' energy: -36.816 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -32.838 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: 9, replica: 3 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -302.779612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.779612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.779612 (E_RNA) where: Base-Base interactions energy: -168.982 where: short stacking energy: -96.894 Base-Backbone interact. energy: 0.037 local terms energy: -133.835089 where: bonds (distance) C4'-P energy: -36.611 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -12.457 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: 9 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -199.943539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.943539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.943539 (E_RNA) where: Base-Base interactions energy: -66.052 where: short stacking energy: -51.560 Base-Backbone interact. energy: -1.270 local terms energy: -132.622270 where: bonds (distance) C4'-P energy: -37.717 bonds (distance) P-C4' energy: -45.125 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -30.687 tors. eta vs tors. theta energy: 9.102 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: 5 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -790.533465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.533465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.533465 (E_RNA) where: Base-Base interactions energy: -529.483 where: short stacking energy: -246.647 Base-Backbone interact. energy: -0.463 local terms energy: -260.587394 where: bonds (distance) C4'-P energy: -50.372 bonds (distance) P-C4' energy: -53.221 flat angles C4'-P-C4' energy: -44.824 flat angles P-C4'-P energy: -34.781 tors. eta vs tors. theta energy: -77.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -742.675727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.675727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.675727 (E_RNA) where: Base-Base interactions energy: -507.676 where: short stacking energy: -221.559 Base-Backbone interact. energy: -1.234 local terms energy: -233.765448 where: bonds (distance) C4'-P energy: -37.576 bonds (distance) P-C4' energy: -45.253 flat angles C4'-P-C4' energy: -48.737 flat angles P-C4'-P energy: -39.637 tors. eta vs tors. theta energy: -62.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -748.437536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.437536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.437536 (E_RNA) where: Base-Base interactions energy: -511.917 where: short stacking energy: -213.690 Base-Backbone interact. energy: -1.201 local terms energy: -235.318939 where: bonds (distance) C4'-P energy: -43.022 bonds (distance) P-C4' energy: -35.946 flat angles C4'-P-C4' energy: -50.989 flat angles P-C4'-P energy: -36.090 tors. eta vs tors. theta energy: -69.272 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: 4, replica: 4 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -689.766261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.766261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.766261 (E_RNA) where: Base-Base interactions energy: -464.396 where: short stacking energy: -220.991 Base-Backbone interact. energy: -0.777 local terms energy: -224.592910 where: bonds (distance) C4'-P energy: -42.528 bonds (distance) P-C4' energy: -41.283 flat angles C4'-P-C4' energy: -49.926 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -64.502 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: 5, replica: 10 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -599.676963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.676963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.676963 (E_RNA) where: Base-Base interactions energy: -387.407 where: short stacking energy: -198.333 Base-Backbone interact. energy: 1.332 local terms energy: -213.602255 where: bonds (distance) C4'-P energy: -46.037 bonds (distance) P-C4' energy: -46.198 flat angles C4'-P-C4' energy: -47.142 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -52.780 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: 8 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -566.438237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.438237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.438237 (E_RNA) where: Base-Base interactions energy: -380.255 where: short stacking energy: -182.624 Base-Backbone interact. energy: -0.615 local terms energy: -185.568254 where: bonds (distance) C4'-P energy: -45.912 bonds (distance) P-C4' energy: -36.788 flat angles C4'-P-C4' energy: -38.243 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -46.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -446.396135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.396135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.396135 (E_RNA) where: Base-Base interactions energy: -269.251 where: short stacking energy: -132.235 Base-Backbone interact. energy: -3.539 local terms energy: -173.606202 where: bonds (distance) C4'-P energy: -37.467 bonds (distance) P-C4' energy: -45.970 flat angles C4'-P-C4' energy: -38.955 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -28.127 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: 8, replica: 6 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -395.179635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.179635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.179635 (E_RNA) where: Base-Base interactions energy: -235.114 where: short stacking energy: -133.279 Base-Backbone interact. energy: -0.375 local terms energy: -159.689973 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -35.845 flat angles C4'-P-C4' energy: -41.248 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -27.894 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: 9, replica: 9 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -261.414524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.414524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.414524 (E_RNA) where: Base-Base interactions energy: -128.277 where: short stacking energy: -97.471 Base-Backbone interact. energy: 0.041 local terms energy: -133.179303 where: bonds (distance) C4'-P energy: -37.460 bonds (distance) P-C4' energy: -35.056 flat angles C4'-P-C4' energy: -35.936 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -7.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -277.005484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.005484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.005484 (E_RNA) where: Base-Base interactions energy: -147.209 where: short stacking energy: -84.096 Base-Backbone interact. energy: -1.156 local terms energy: -128.641120 where: bonds (distance) C4'-P energy: -41.665 bonds (distance) P-C4' energy: -41.108 flat angles C4'-P-C4' energy: -37.618 flat angles P-C4'-P energy: -7.765 tors. eta vs tors. theta energy: -0.486 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: 5 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -782.954290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.954290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.954290 (E_RNA) where: Base-Base interactions energy: -538.793 where: short stacking energy: -254.351 Base-Backbone interact. energy: -1.244 local terms energy: -242.917058 where: bonds (distance) C4'-P energy: -43.940 bonds (distance) P-C4' energy: -40.169 flat angles C4'-P-C4' energy: -48.072 flat angles P-C4'-P energy: -33.560 tors. eta vs tors. theta energy: -77.176 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: 2, replica: 2 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -760.192110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.192110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.192110 (E_RNA) where: Base-Base interactions energy: -500.099 where: short stacking energy: -236.303 Base-Backbone interact. energy: -0.133 local terms energy: -259.960201 where: bonds (distance) C4'-P energy: -51.163 bonds (distance) P-C4' energy: -47.237 flat angles C4'-P-C4' energy: -52.831 flat angles P-C4'-P energy: -38.780 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: 279 Temperature: 1.000000 Total energy: -732.268756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.268756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.268756 (E_RNA) where: Base-Base interactions energy: -498.953 where: short stacking energy: -236.366 Base-Backbone interact. energy: -0.645 local terms energy: -232.670183 where: bonds (distance) C4'-P energy: -43.019 bonds (distance) P-C4' energy: -37.359 flat angles C4'-P-C4' energy: -46.524 flat angles P-C4'-P energy: -35.258 tors. eta vs tors. theta energy: -70.510 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: 4, replica: 4 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -698.932462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.932462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.932462 (E_RNA) where: Base-Base interactions energy: -495.107 where: short stacking energy: -214.015 Base-Backbone interact. energy: -0.299 local terms energy: -203.526755 where: bonds (distance) C4'-P energy: -38.728 bonds (distance) P-C4' energy: -32.332 flat angles C4'-P-C4' energy: -45.673 flat angles P-C4'-P energy: -33.871 tors. eta vs tors. theta energy: -52.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -600.204595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.204595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.204595 (E_RNA) where: Base-Base interactions energy: -389.104 where: short stacking energy: -188.588 Base-Backbone interact. energy: -0.132 local terms energy: -210.969253 where: bonds (distance) C4'-P energy: -34.719 bonds (distance) P-C4' energy: -38.205 flat angles C4'-P-C4' energy: -46.186 flat angles P-C4'-P energy: -39.093 tors. eta vs tors. theta energy: -52.767 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: 8 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -600.088857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.088857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.088857 (E_RNA) where: Base-Base interactions energy: -400.278 where: short stacking energy: -176.085 Base-Backbone interact. energy: -3.255 local terms energy: -196.555915 where: bonds (distance) C4'-P energy: -38.689 bonds (distance) P-C4' energy: -43.116 flat angles C4'-P-C4' energy: -35.825 flat angles P-C4'-P energy: -27.414 tors. eta vs tors. theta energy: -51.512 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: 7, replica: 7 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -455.546010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.546010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.546010 (E_RNA) where: Base-Base interactions energy: -274.028 where: short stacking energy: -154.982 Base-Backbone interact. energy: -1.406 local terms energy: -180.112690 where: bonds (distance) C4'-P energy: -31.216 bonds (distance) P-C4' energy: -42.662 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -31.311 tors. eta vs tors. theta energy: -40.549 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: 6 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -423.670279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.670279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.670279 (E_RNA) where: Base-Base interactions energy: -242.629 where: short stacking energy: -141.761 Base-Backbone interact. energy: -0.854 local terms energy: -180.187133 where: bonds (distance) C4'-P energy: -36.427 bonds (distance) P-C4' energy: -41.778 flat angles C4'-P-C4' energy: -39.664 flat angles P-C4'-P energy: -28.492 tors. eta vs tors. theta energy: -33.826 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: 9 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -277.048469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.048469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.048469 (E_RNA) where: Base-Base interactions energy: -139.074 where: short stacking energy: -96.188 Base-Backbone interact. energy: 4.005 local terms energy: -141.980052 where: bonds (distance) C4'-P energy: -44.984 bonds (distance) P-C4' energy: -44.066 flat angles C4'-P-C4' energy: -39.007 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -1.337 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: 10, replica: 3 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -272.538965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.538965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.538965 (E_RNA) where: Base-Base interactions energy: -138.969 where: short stacking energy: -95.689 Base-Backbone interact. energy: 0.350 local terms energy: -133.919410 where: bonds (distance) C4'-P energy: -33.362 bonds (distance) P-C4' energy: -33.114 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -11.522 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: 1, replica: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -787.362026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.362026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.362026 (E_RNA) where: Base-Base interactions energy: -524.176 where: short stacking energy: -237.626 Base-Backbone interact. energy: -0.305 local terms energy: -262.880209 where: bonds (distance) C4'-P energy: -47.351 bonds (distance) P-C4' energy: -49.455 flat angles C4'-P-C4' energy: -55.603 flat angles P-C4'-P energy: -35.059 tors. eta vs tors. theta energy: -75.412 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: 2, replica: 2 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -745.912361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.912361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.912361 (E_RNA) where: Base-Base interactions energy: -507.860 where: short stacking energy: -227.538 Base-Backbone interact. energy: -0.855 local terms energy: -237.197012 where: bonds (distance) C4'-P energy: -44.156 bonds (distance) P-C4' energy: -44.673 flat angles C4'-P-C4' energy: -51.441 flat angles P-C4'-P energy: -30.868 tors. eta vs tors. theta energy: -66.059 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: 3, replica: 4 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -710.817762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.817762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.817762 (E_RNA) where: Base-Base interactions energy: -474.747 where: short stacking energy: -219.815 Base-Backbone interact. energy: -0.379 local terms energy: -235.691372 where: bonds (distance) C4'-P energy: -45.947 bonds (distance) P-C4' energy: -46.390 flat angles C4'-P-C4' energy: -50.677 flat angles P-C4'-P energy: -28.930 tors. eta vs tors. theta energy: -63.747 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: 4, replica: 1 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -727.351021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.351021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.351021 (E_RNA) where: Base-Base interactions energy: -492.215 where: short stacking energy: -225.717 Base-Backbone interact. energy: 0.098 local terms energy: -235.233910 where: bonds (distance) C4'-P energy: -43.552 bonds (distance) P-C4' energy: -36.297 flat angles C4'-P-C4' energy: -53.070 flat angles P-C4'-P energy: -35.087 tors. eta vs tors. theta energy: -67.227 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: 5, replica: 8 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -594.126479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.126479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.126479 (E_RNA) where: Base-Base interactions energy: -389.724 where: short stacking energy: -179.241 Base-Backbone interact. energy: -0.603 local terms energy: -203.799930 where: bonds (distance) C4'-P energy: -44.595 bonds (distance) P-C4' energy: -47.720 flat angles C4'-P-C4' energy: -45.898 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -41.892 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: 6, replica: 10 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -582.347763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.347763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.347763 (E_RNA) where: Base-Base interactions energy: -383.658 where: short stacking energy: -187.619 Base-Backbone interact. energy: -0.740 local terms energy: -197.950284 where: bonds (distance) C4'-P energy: -43.742 bonds (distance) P-C4' energy: -45.540 flat angles C4'-P-C4' energy: -40.633 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -45.280 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: 7, replica: 7 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -452.539063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.539063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.539063 (E_RNA) where: Base-Base interactions energy: -281.153 where: short stacking energy: -147.294 Base-Backbone interact. energy: 0.233 local terms energy: -171.619676 where: bonds (distance) C4'-P energy: -40.288 bonds (distance) P-C4' energy: -41.259 flat angles C4'-P-C4' energy: -36.600 flat angles P-C4'-P energy: -27.790 tors. eta vs tors. theta energy: -25.684 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: 6 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -392.486548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.486548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.486548 (E_RNA) where: Base-Base interactions energy: -227.637 where: short stacking energy: -124.418 Base-Backbone interact. energy: -1.195 local terms energy: -163.654321 where: bonds (distance) C4'-P energy: -40.256 bonds (distance) P-C4' energy: -44.031 flat angles C4'-P-C4' energy: -35.400 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -19.178 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: 9, replica: 3 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -273.460001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.460001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.460001 (E_RNA) where: Base-Base interactions energy: -128.075 where: short stacking energy: -83.893 Base-Backbone interact. energy: -0.579 local terms energy: -144.805809 where: bonds (distance) C4'-P energy: -37.368 bonds (distance) P-C4' energy: -46.835 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -7.124 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: 10, replica: 9 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -273.587485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.587485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.587485 (E_RNA) where: Base-Base interactions energy: -126.954 where: short stacking energy: -71.231 Base-Backbone interact. energy: -1.287 local terms energy: -145.347117 where: bonds (distance) C4'-P energy: -40.149 bonds (distance) P-C4' energy: -37.518 flat angles C4'-P-C4' energy: -38.936 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -7.560 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: 1, replica: 5 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -818.939869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.939869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.939869 (E_RNA) where: Base-Base interactions energy: -563.686 where: short stacking energy: -260.404 Base-Backbone interact. energy: -0.313 local terms energy: -254.941624 where: bonds (distance) C4'-P energy: -42.688 bonds (distance) P-C4' energy: -42.748 flat angles C4'-P-C4' energy: -51.089 flat angles P-C4'-P energy: -41.579 tors. eta vs tors. theta energy: -76.839 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: 2, replica: 2 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -747.503253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.503253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.503253 (E_RNA) where: Base-Base interactions energy: -505.210 where: short stacking energy: -216.506 Base-Backbone interact. energy: -2.228 local terms energy: -240.065034 where: bonds (distance) C4'-P energy: -42.005 bonds (distance) P-C4' energy: -48.287 flat angles C4'-P-C4' energy: -49.482 flat angles P-C4'-P energy: -31.408 tors. eta vs tors. theta energy: -68.883 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: 4 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -704.368127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.368127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.368127 (E_RNA) where: Base-Base interactions energy: -473.802 where: short stacking energy: -211.073 Base-Backbone interact. energy: -2.632 local terms energy: -227.933883 where: bonds (distance) C4'-P energy: -47.529 bonds (distance) P-C4' energy: -43.533 flat angles C4'-P-C4' energy: -50.784 flat angles P-C4'-P energy: -33.352 tors. eta vs tors. theta energy: -52.736 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: 4, replica: 1 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -730.046589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.046589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.046589 (E_RNA) where: Base-Base interactions energy: -491.143 where: short stacking energy: -220.436 Base-Backbone interact. energy: -0.977 local terms energy: -237.926542 where: bonds (distance) C4'-P energy: -37.066 bonds (distance) P-C4' energy: -46.394 flat angles C4'-P-C4' energy: -54.057 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -73.433 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: 8 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -592.797656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.797656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.797656 (E_RNA) where: Base-Base interactions energy: -392.687 where: short stacking energy: -163.023 Base-Backbone interact. energy: -0.514 local terms energy: -199.596975 where: bonds (distance) C4'-P energy: -39.305 bonds (distance) P-C4' energy: -32.075 flat angles C4'-P-C4' energy: -48.026 flat angles P-C4'-P energy: -35.947 tors. eta vs tors. theta energy: -44.244 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: 10 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -560.611790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.611790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.611790 (E_RNA) where: Base-Base interactions energy: -371.192 where: short stacking energy: -170.905 Base-Backbone interact. energy: -0.753 local terms energy: -188.666810 where: bonds (distance) C4'-P energy: -32.930 bonds (distance) P-C4' energy: -35.942 flat angles C4'-P-C4' energy: -44.871 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -47.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -429.274323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.274323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.274323 (E_RNA) where: Base-Base interactions energy: -254.906 where: short stacking energy: -133.350 Base-Backbone interact. energy: 0.428 local terms energy: -174.795736 where: bonds (distance) C4'-P energy: -39.863 bonds (distance) P-C4' energy: -40.501 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -33.576 tors. eta vs tors. theta energy: -26.675 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: 6 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -379.494830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.494830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.494830 (E_RNA) where: Base-Base interactions energy: -220.923 where: short stacking energy: -133.044 Base-Backbone interact. energy: 0.777 local terms energy: -159.349227 where: bonds (distance) C4'-P energy: -41.366 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -28.306 tors. eta vs tors. theta energy: -29.986 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: 3 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -277.726388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.726388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.726388 (E_RNA) where: Base-Base interactions energy: -133.753 where: short stacking energy: -83.517 Base-Backbone interact. energy: -0.807 local terms energy: -143.165898 where: bonds (distance) C4'-P energy: -44.809 bonds (distance) P-C4' energy: -48.703 flat angles C4'-P-C4' energy: -35.451 flat angles P-C4'-P energy: -15.964 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: 10, replica: 9 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -266.392142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.392142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.392142 (E_RNA) where: Base-Base interactions energy: -131.447 where: short stacking energy: -82.824 Base-Backbone interact. energy: 1.580 local terms energy: -136.525669 where: bonds (distance) C4'-P energy: -38.393 bonds (distance) P-C4' energy: -33.381 flat angles C4'-P-C4' energy: -37.166 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -9.154 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: 2 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -768.555420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.555420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.555420 (E_RNA) where: Base-Base interactions energy: -527.844 where: short stacking energy: -230.778 Base-Backbone interact. energy: -0.892 local terms energy: -239.819765 where: bonds (distance) C4'-P energy: -50.415 bonds (distance) P-C4' energy: -42.588 flat angles C4'-P-C4' energy: -48.069 flat angles P-C4'-P energy: -35.566 tors. eta vs tors. theta energy: -63.182 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: 5 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -786.941604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.941604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.941604 (E_RNA) where: Base-Base interactions energy: -519.982 where: short stacking energy: -242.779 Base-Backbone interact. energy: -0.157 local terms energy: -266.802769 where: bonds (distance) C4'-P energy: -46.099 bonds (distance) P-C4' energy: -47.134 flat angles C4'-P-C4' energy: -51.844 flat angles P-C4'-P energy: -41.767 tors. eta vs tors. theta energy: -79.959 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: 1 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -723.792554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.792554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.792554 (E_RNA) where: Base-Base interactions energy: -503.046 where: short stacking energy: -222.521 Base-Backbone interact. energy: 0.953 local terms energy: -221.699092 where: bonds (distance) C4'-P energy: -41.507 bonds (distance) P-C4' energy: -41.199 flat angles C4'-P-C4' energy: -47.262 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -65.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -683.641345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.641345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.641345 (E_RNA) where: Base-Base interactions energy: -478.104 where: short stacking energy: -206.464 Base-Backbone interact. energy: -0.679 local terms energy: -204.859020 where: bonds (distance) C4'-P energy: -35.215 bonds (distance) P-C4' energy: -48.609 flat angles C4'-P-C4' energy: -42.107 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -52.396 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: 282 Temperature: 1.100000 Total energy: -612.520642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.520642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.520642 (E_RNA) where: Base-Base interactions energy: -405.231 where: short stacking energy: -170.759 Base-Backbone interact. energy: -0.610 local terms energy: -206.680013 where: bonds (distance) C4'-P energy: -39.812 bonds (distance) P-C4' energy: -39.688 flat angles C4'-P-C4' energy: -49.251 flat angles P-C4'-P energy: -35.746 tors. eta vs tors. theta energy: -42.183 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: 10 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -558.257090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.257090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.257090 (E_RNA) where: Base-Base interactions energy: -353.680 where: short stacking energy: -168.105 Base-Backbone interact. energy: -2.202 local terms energy: -202.375417 where: bonds (distance) C4'-P energy: -40.304 bonds (distance) P-C4' energy: -43.311 flat angles C4'-P-C4' energy: -46.275 flat angles P-C4'-P energy: -27.891 tors. eta vs tors. theta energy: -44.595 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: 7, replica: 7 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -457.185970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.185970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.185970 (E_RNA) where: Base-Base interactions energy: -287.405 where: short stacking energy: -153.968 Base-Backbone interact. energy: -0.732 local terms energy: -169.048844 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -37.215 flat angles C4'-P-C4' energy: -41.312 flat angles P-C4'-P energy: -34.870 tors. eta vs tors. theta energy: -26.544 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: 6 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -380.465825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.465825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.465825 (E_RNA) where: Base-Base interactions energy: -222.270 where: short stacking energy: -114.017 Base-Backbone interact. energy: -2.059 local terms energy: -156.136671 where: bonds (distance) C4'-P energy: -46.322 bonds (distance) P-C4' energy: -40.059 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -16.831 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: 9, replica: 9 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -255.960128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.960128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.960128 (E_RNA) where: Base-Base interactions energy: -109.542 where: short stacking energy: -73.319 Base-Backbone interact. energy: -1.316 local terms energy: -145.102520 where: bonds (distance) C4'-P energy: -34.270 bonds (distance) P-C4' energy: -49.648 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -6.518 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: 3 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -271.348729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.348729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.348729 (E_RNA) where: Base-Base interactions energy: -151.065 where: short stacking energy: -79.566 Base-Backbone interact. energy: -0.945 local terms energy: -119.339196 where: bonds (distance) C4'-P energy: -31.873 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -31.868 tors. eta vs tors. theta energy: 4.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -770.456445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.456445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.456445 (E_RNA) where: Base-Base interactions energy: -520.770 where: short stacking energy: -230.293 Base-Backbone interact. energy: -0.904 local terms energy: -248.782636 where: bonds (distance) C4'-P energy: -47.371 bonds (distance) P-C4' energy: -45.739 flat angles C4'-P-C4' energy: -52.353 flat angles P-C4'-P energy: -36.625 tors. eta vs tors. theta energy: -66.693 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: 5 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -775.136023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.136023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.136023 (E_RNA) where: Base-Base interactions energy: -530.760 where: short stacking energy: -234.611 Base-Backbone interact. energy: -0.200 local terms energy: -244.175984 where: bonds (distance) C4'-P energy: -43.777 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -43.313 flat angles P-C4'-P energy: -34.035 tors. eta vs tors. theta energy: -72.950 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: 283 Temperature: 1.000000 Total energy: -733.579967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.579967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.579967 (E_RNA) where: Base-Base interactions energy: -502.558 where: short stacking energy: -233.129 Base-Backbone interact. energy: -0.560 local terms energy: -230.462705 where: bonds (distance) C4'-P energy: -44.071 bonds (distance) P-C4' energy: -39.865 flat angles C4'-P-C4' energy: -47.154 flat angles P-C4'-P energy: -37.477 tors. eta vs tors. theta energy: -61.896 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: 4, replica: 4 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -684.273834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.273834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.273834 (E_RNA) where: Base-Base interactions energy: -460.884 where: short stacking energy: -206.809 Base-Backbone interact. energy: -0.825 local terms energy: -222.564855 where: bonds (distance) C4'-P energy: -40.835 bonds (distance) P-C4' energy: -43.459 flat angles C4'-P-C4' energy: -49.075 flat angles P-C4'-P energy: -33.174 tors. eta vs tors. theta energy: -56.022 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: 8 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -596.441796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.441796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.441796 (E_RNA) where: Base-Base interactions energy: -409.748 where: short stacking energy: -184.800 Base-Backbone interact. energy: -1.113 local terms energy: -185.581328 where: bonds (distance) C4'-P energy: -44.872 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -43.351 flat angles P-C4'-P energy: -29.128 tors. eta vs tors. theta energy: -39.352 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: 6, replica: 10 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -572.539284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.539284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.539284 (E_RNA) where: Base-Base interactions energy: -372.664 where: short stacking energy: -172.941 Base-Backbone interact. energy: -1.123 local terms energy: -198.752009 where: bonds (distance) C4'-P energy: -41.616 bonds (distance) P-C4' energy: -37.302 flat angles C4'-P-C4' energy: -43.037 flat angles P-C4'-P energy: -32.924 tors. eta vs tors. theta energy: -43.874 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: 283 Temperature: 1.200000 Total energy: -463.100341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.100341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.100341 (E_RNA) where: Base-Base interactions energy: -257.752 where: short stacking energy: -145.406 Base-Backbone interact. energy: -0.859 local terms energy: -204.489621 where: bonds (distance) C4'-P energy: -44.527 bonds (distance) P-C4' energy: -47.557 flat angles C4'-P-C4' energy: -47.518 flat angles P-C4'-P energy: -28.384 tors. eta vs tors. theta energy: -36.504 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: 8, replica: 6 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -384.485497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.485497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.485497 (E_RNA) where: Base-Base interactions energy: -211.390 where: short stacking energy: -108.366 Base-Backbone interact. energy: -0.950 local terms energy: -172.145652 where: bonds (distance) C4'-P energy: -46.066 bonds (distance) P-C4' energy: -46.045 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -25.647 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: 9, replica: 9 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -257.187601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.187601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.187601 (E_RNA) where: Base-Base interactions energy: -126.338 where: short stacking energy: -82.742 Base-Backbone interact. energy: 0.054 local terms energy: -130.904383 where: bonds (distance) C4'-P energy: -40.808 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -0.753 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: 10, replica: 3 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -268.868425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.868425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.868425 (E_RNA) where: Base-Base interactions energy: -145.327 where: short stacking energy: -79.564 Base-Backbone interact. energy: -1.147 local terms energy: -122.394099 where: bonds (distance) C4'-P energy: -35.324 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -6.055 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: 1, replica: 5 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -789.489406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.489406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.489406 (E_RNA) where: Base-Base interactions energy: -528.226 where: short stacking energy: -234.879 Base-Backbone interact. energy: -1.493 local terms energy: -259.770917 where: bonds (distance) C4'-P energy: -47.464 bonds (distance) P-C4' energy: -45.760 flat angles C4'-P-C4' energy: -51.930 flat angles P-C4'-P energy: -38.770 tors. eta vs tors. theta energy: -75.846 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: 2, replica: 2 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -754.276356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.276356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.276356 (E_RNA) where: Base-Base interactions energy: -512.462 where: short stacking energy: -222.171 Base-Backbone interact. energy: -1.243 local terms energy: -240.571535 where: bonds (distance) C4'-P energy: -43.322 bonds (distance) P-C4' energy: -52.452 flat angles C4'-P-C4' energy: -45.757 flat angles P-C4'-P energy: -34.687 tors. eta vs tors. theta energy: -64.353 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: 3, replica: 1 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -732.724401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.724401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.724401 (E_RNA) where: Base-Base interactions energy: -498.645 where: short stacking energy: -209.557 Base-Backbone interact. energy: -1.775 local terms energy: -232.304209 where: bonds (distance) C4'-P energy: -41.207 bonds (distance) P-C4' energy: -49.058 flat angles C4'-P-C4' energy: -48.099 flat angles P-C4'-P energy: -35.895 tors. eta vs tors. theta energy: -58.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -698.752057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.752057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.752057 (E_RNA) where: Base-Base interactions energy: -468.127 where: short stacking energy: -220.562 Base-Backbone interact. energy: -0.587 local terms energy: -230.037605 where: bonds (distance) C4'-P energy: -42.825 bonds (distance) P-C4' energy: -37.955 flat angles C4'-P-C4' energy: -47.046 flat angles P-C4'-P energy: -36.721 tors. eta vs tors. theta energy: -65.491 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: 5, replica: 10 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -615.318245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.318245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.318245 (E_RNA) where: Base-Base interactions energy: -405.157 where: short stacking energy: -187.607 Base-Backbone interact. energy: -2.643 local terms energy: -207.518572 where: bonds (distance) C4'-P energy: -37.313 bonds (distance) P-C4' energy: -46.204 flat angles C4'-P-C4' energy: -41.701 flat angles P-C4'-P energy: -32.496 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -589.578466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.578466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.578466 (E_RNA) where: Base-Base interactions energy: -386.594 where: short stacking energy: -177.925 Base-Backbone interact. energy: -1.036 local terms energy: -201.948874 where: bonds (distance) C4'-P energy: -39.302 bonds (distance) P-C4' energy: -37.523 flat angles C4'-P-C4' energy: -46.683 flat angles P-C4'-P energy: -31.663 tors. eta vs tors. theta energy: -46.779 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: 7 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -456.034048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.034048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.034048 (E_RNA) where: Base-Base interactions energy: -284.691 where: short stacking energy: -147.252 Base-Backbone interact. energy: 0.016 local terms energy: -171.359124 where: bonds (distance) C4'-P energy: -42.924 bonds (distance) P-C4' energy: -37.660 flat angles C4'-P-C4' energy: -42.867 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -26.738 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: 8, replica: 6 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -377.790235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.790235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.790235 (E_RNA) where: Base-Base interactions energy: -209.093 where: short stacking energy: -112.284 Base-Backbone interact. energy: -0.858 local terms energy: -167.840007 where: bonds (distance) C4'-P energy: -40.904 bonds (distance) P-C4' energy: -38.362 flat angles C4'-P-C4' energy: -41.241 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -23.310 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: 3 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -305.985709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.985709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.985709 (E_RNA) where: Base-Base interactions energy: -173.840 where: short stacking energy: -108.081 Base-Backbone interact. energy: -1.025 local terms energy: -131.120648 where: bonds (distance) C4'-P energy: -30.974 bonds (distance) P-C4' energy: -40.065 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -22.065 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: 9 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -259.147148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.147148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.147148 (E_RNA) where: Base-Base interactions energy: -139.445 where: short stacking energy: -54.929 Base-Backbone interact. energy: -0.283 local terms energy: -119.419296 where: bonds (distance) C4'-P energy: -32.391 bonds (distance) P-C4' energy: -38.203 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: 9.594 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: 5 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -802.911726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.911726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.911726 (E_RNA) where: Base-Base interactions energy: -553.002 where: short stacking energy: -251.188 Base-Backbone interact. energy: -0.573 local terms energy: -249.336813 where: bonds (distance) C4'-P energy: -41.359 bonds (distance) P-C4' energy: -49.199 flat angles C4'-P-C4' energy: -55.641 flat angles P-C4'-P energy: -29.394 tors. eta vs tors. theta energy: -73.744 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: 2 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -765.135709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.135709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.135709 (E_RNA) where: Base-Base interactions energy: -519.134 where: short stacking energy: -234.675 Base-Backbone interact. energy: -0.287 local terms energy: -245.714585 where: bonds (distance) C4'-P energy: -46.620 bonds (distance) P-C4' energy: -48.776 flat angles C4'-P-C4' energy: -50.888 flat angles P-C4'-P energy: -36.973 tors. eta vs tors. theta energy: -62.458 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: 3, replica: 1 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -736.906935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.906935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.906935 (E_RNA) where: Base-Base interactions energy: -491.529 where: short stacking energy: -221.786 Base-Backbone interact. energy: 0.713 local terms energy: -246.090515 where: bonds (distance) C4'-P energy: -43.910 bonds (distance) P-C4' energy: -47.748 flat angles C4'-P-C4' energy: -47.766 flat angles P-C4'-P energy: -36.693 tors. eta vs tors. theta energy: -69.974 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: 4, replica: 4 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -703.808667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.808667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.808667 (E_RNA) where: Base-Base interactions energy: -473.111 where: short stacking energy: -211.627 Base-Backbone interact. energy: -0.212 local terms energy: -230.486006 where: bonds (distance) C4'-P energy: -41.805 bonds (distance) P-C4' energy: -55.080 flat angles C4'-P-C4' energy: -40.606 flat angles P-C4'-P energy: -33.278 tors. eta vs tors. theta energy: -59.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -634.018536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.018536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.018536 (E_RNA) where: Base-Base interactions energy: -414.411 where: short stacking energy: -197.162 Base-Backbone interact. energy: -0.545 local terms energy: -219.062672 where: bonds (distance) C4'-P energy: -42.837 bonds (distance) P-C4' energy: -41.620 flat angles C4'-P-C4' energy: -48.009 flat angles P-C4'-P energy: -29.624 tors. eta vs tors. theta energy: -56.973 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: 6, replica: 8 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -561.051191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.051191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.051191 (E_RNA) where: Base-Base interactions energy: -368.632 where: short stacking energy: -177.193 Base-Backbone interact. energy: 1.817 local terms energy: -194.236150 where: bonds (distance) C4'-P energy: -50.575 bonds (distance) P-C4' energy: -41.118 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: -41.884 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: 7 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -496.739758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.739758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.739758 (E_RNA) where: Base-Base interactions energy: -321.662 where: short stacking energy: -157.081 Base-Backbone interact. energy: 1.144 local terms energy: -176.221667 where: bonds (distance) C4'-P energy: -37.837 bonds (distance) P-C4' energy: -37.685 flat angles C4'-P-C4' energy: -35.969 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -38.483 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: 8, replica: 6 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -376.945770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.945770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.945770 (E_RNA) where: Base-Base interactions energy: -199.047 where: short stacking energy: -111.834 Base-Backbone interact. energy: -1.217 local terms energy: -176.681627 where: bonds (distance) C4'-P energy: -37.054 bonds (distance) P-C4' energy: -47.013 flat angles C4'-P-C4' energy: -37.204 flat angles P-C4'-P energy: -31.059 tors. eta vs tors. theta energy: -24.351 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: 9, replica: 3 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -293.147336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.147336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.147336 (E_RNA) where: Base-Base interactions energy: -146.501 where: short stacking energy: -103.468 Base-Backbone interact. energy: -2.013 local terms energy: -144.633766 where: bonds (distance) C4'-P energy: -35.520 bonds (distance) P-C4' energy: -42.241 flat angles C4'-P-C4' energy: -38.319 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -9.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -222.804220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.804220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.804220 (E_RNA) where: Base-Base interactions energy: -110.789 where: short stacking energy: -46.809 Base-Backbone interact. energy: -2.343 local terms energy: -109.672504 where: bonds (distance) C4'-P energy: -45.910 bonds (distance) P-C4' energy: -35.441 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: 18.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -802.384904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.384904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.384904 (E_RNA) where: Base-Base interactions energy: -546.150 where: short stacking energy: -249.374 Base-Backbone interact. energy: -2.240 local terms energy: -253.994524 where: bonds (distance) C4'-P energy: -46.186 bonds (distance) P-C4' energy: -49.982 flat angles C4'-P-C4' energy: -49.295 flat angles P-C4'-P energy: -34.701 tors. eta vs tors. theta energy: -73.831 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: 2, replica: 2 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -766.787434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.787434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.787434 (E_RNA) where: Base-Base interactions energy: -522.695 where: short stacking energy: -250.189 Base-Backbone interact. energy: -0.723 local terms energy: -243.369233 where: bonds (distance) C4'-P energy: -31.841 bonds (distance) P-C4' energy: -49.482 flat angles C4'-P-C4' energy: -55.045 flat angles P-C4'-P energy: -33.552 tors. eta vs tors. theta energy: -73.450 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: 3, replica: 4 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -734.035962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.035962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.035962 (E_RNA) where: Base-Base interactions energy: -503.690 where: short stacking energy: -233.558 Base-Backbone interact. energy: -0.205 local terms energy: -230.141033 where: bonds (distance) C4'-P energy: -39.671 bonds (distance) P-C4' energy: -47.014 flat angles C4'-P-C4' energy: -48.132 flat angles P-C4'-P energy: -33.622 tors. eta vs tors. theta energy: -61.702 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: 4, replica: 1 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -719.983105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.983105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.983105 (E_RNA) where: Base-Base interactions energy: -495.101 where: short stacking energy: -224.365 Base-Backbone interact. energy: 0.943 local terms energy: -225.825012 where: bonds (distance) C4'-P energy: -44.931 bonds (distance) P-C4' energy: -36.567 flat angles C4'-P-C4' energy: -51.966 flat angles P-C4'-P energy: -28.955 tors. eta vs tors. theta energy: -63.405 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: 10 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -610.334539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.334539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.334539 (E_RNA) where: Base-Base interactions energy: -402.963 where: short stacking energy: -168.917 Base-Backbone interact. energy: 0.488 local terms energy: -207.858886 where: bonds (distance) C4'-P energy: -43.858 bonds (distance) P-C4' energy: -35.533 flat angles C4'-P-C4' energy: -47.509 flat angles P-C4'-P energy: -27.869 tors. eta vs tors. theta energy: -53.091 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: 6, replica: 8 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -563.825330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.825330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.825330 (E_RNA) where: Base-Base interactions energy: -363.648 where: short stacking energy: -171.841 Base-Backbone interact. energy: -2.030 local terms energy: -198.147006 where: bonds (distance) C4'-P energy: -46.830 bonds (distance) P-C4' energy: -39.377 flat angles C4'-P-C4' energy: -43.217 flat angles P-C4'-P energy: -30.408 tors. eta vs tors. theta energy: -38.315 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: 7, replica: 7 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -483.783287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.783287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.783287 (E_RNA) where: Base-Base interactions energy: -287.482 where: short stacking energy: -137.869 Base-Backbone interact. energy: -0.010 local terms energy: -196.290914 where: bonds (distance) C4'-P energy: -42.771 bonds (distance) P-C4' energy: -45.043 flat angles C4'-P-C4' energy: -42.833 flat angles P-C4'-P energy: -31.968 tors. eta vs tors. theta energy: -33.675 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: 6 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -392.859452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.859452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.859452 (E_RNA) where: Base-Base interactions energy: -226.818 where: short stacking energy: -123.132 Base-Backbone interact. energy: -0.026 local terms energy: -166.014895 where: bonds (distance) C4'-P energy: -45.102 bonds (distance) P-C4' energy: -32.093 flat angles C4'-P-C4' energy: -39.707 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -23.153 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: 9, replica: 3 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -276.058895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.058895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.058895 (E_RNA) where: Base-Base interactions energy: -137.669 where: short stacking energy: -86.524 Base-Backbone interact. energy: 1.936 local terms energy: -140.325706 where: bonds (distance) C4'-P energy: -39.050 bonds (distance) P-C4' energy: -37.641 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -9.560 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: 10, replica: 9 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -212.524164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.524164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.524164 (E_RNA) where: Base-Base interactions energy: -79.481 where: short stacking energy: -71.539 Base-Backbone interact. energy: -1.295 local terms energy: -131.748053 where: bonds (distance) C4'-P energy: -32.158 bonds (distance) P-C4' energy: -42.336 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -0.372 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: 5 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -800.560521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.560521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.560521 (E_RNA) where: Base-Base interactions energy: -529.315 where: short stacking energy: -233.633 Base-Backbone interact. energy: -0.338 local terms energy: -270.907468 where: bonds (distance) C4'-P energy: -53.175 bonds (distance) P-C4' energy: -48.705 flat angles C4'-P-C4' energy: -53.121 flat angles P-C4'-P energy: -41.218 tors. eta vs tors. theta energy: -74.688 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: 2, replica: 2 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -742.382172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.382172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.382172 (E_RNA) where: Base-Base interactions energy: -509.720 where: short stacking energy: -220.350 Base-Backbone interact. energy: -0.612 local terms energy: -232.050557 where: bonds (distance) C4'-P energy: -39.833 bonds (distance) P-C4' energy: -43.312 flat angles C4'-P-C4' energy: -45.666 flat angles P-C4'-P energy: -38.321 tors. eta vs tors. theta energy: -64.918 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: 3, replica: 4 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -722.691590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.691590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.691590 (E_RNA) where: Base-Base interactions energy: -502.374 where: short stacking energy: -224.595 Base-Backbone interact. energy: -0.335 local terms energy: -219.982718 where: bonds (distance) C4'-P energy: -35.349 bonds (distance) P-C4' energy: -39.162 flat angles C4'-P-C4' energy: -49.094 flat angles P-C4'-P energy: -32.766 tors. eta vs tors. theta energy: -63.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -725.366460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.366460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.366460 (E_RNA) where: Base-Base interactions energy: -491.063 where: short stacking energy: -210.219 Base-Backbone interact. energy: -0.297 local terms energy: -234.006489 where: bonds (distance) C4'-P energy: -46.322 bonds (distance) P-C4' energy: -44.656 flat angles C4'-P-C4' energy: -46.539 flat angles P-C4'-P energy: -29.066 tors. eta vs tors. theta energy: -67.424 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: 5, replica: 10 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -649.046657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.046657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.046657 (E_RNA) where: Base-Base interactions energy: -429.120 where: short stacking energy: -206.065 Base-Backbone interact. energy: 0.065 local terms energy: -219.990796 where: bonds (distance) C4'-P energy: -34.312 bonds (distance) P-C4' energy: -41.974 flat angles C4'-P-C4' energy: -47.185 flat angles P-C4'-P energy: -35.986 tors. eta vs tors. theta energy: -60.534 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: 6, replica: 7 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -480.504463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.504463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.504463 (E_RNA) where: Base-Base interactions energy: -299.203 where: short stacking energy: -144.552 Base-Backbone interact. energy: -0.333 local terms energy: -180.968299 where: bonds (distance) C4'-P energy: -37.851 bonds (distance) P-C4' energy: -39.665 flat angles C4'-P-C4' energy: -42.752 flat angles P-C4'-P energy: -31.150 tors. eta vs tors. theta energy: -29.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -523.729364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.729364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.729364 (E_RNA) where: Base-Base interactions energy: -335.108 where: short stacking energy: -155.395 Base-Backbone interact. energy: -1.847 local terms energy: -186.774038 where: bonds (distance) C4'-P energy: -40.013 bonds (distance) P-C4' energy: -35.316 flat angles C4'-P-C4' energy: -41.037 flat angles P-C4'-P energy: -29.416 tors. eta vs tors. theta energy: -40.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -403.222491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.222491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.222491 (E_RNA) where: Base-Base interactions energy: -230.722 where: short stacking energy: -132.529 Base-Backbone interact. energy: 1.091 local terms energy: -173.591198 where: bonds (distance) C4'-P energy: -41.153 bonds (distance) P-C4' energy: -41.219 flat angles C4'-P-C4' energy: -38.646 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -27.639 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: 9, replica: 3 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -323.683825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.683825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.683825 (E_RNA) where: Base-Base interactions energy: -189.897 where: short stacking energy: -98.720 Base-Backbone interact. energy: -0.556 local terms energy: -133.230628 where: bonds (distance) C4'-P energy: -36.064 bonds (distance) P-C4' energy: -34.762 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -5.342 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: 10, replica: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -204.748861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.748861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.748861 (E_RNA) where: Base-Base interactions energy: -84.431 where: short stacking energy: -76.917 Base-Backbone interact. energy: 2.330 local terms energy: -122.647519 where: bonds (distance) C4'-P energy: -38.151 bonds (distance) P-C4' energy: -36.093 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -3.983 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: 1, replica: 5 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -788.234033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.234033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.234033 (E_RNA) where: Base-Base interactions energy: -537.271 where: short stacking energy: -242.926 Base-Backbone interact. energy: -0.548 local terms energy: -250.415278 where: bonds (distance) C4'-P energy: -45.699 bonds (distance) P-C4' energy: -48.049 flat angles C4'-P-C4' energy: -53.145 flat angles P-C4'-P energy: -30.943 tors. eta vs tors. theta energy: -72.580 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: 2 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -746.619411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.619411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.619411 (E_RNA) where: Base-Base interactions energy: -511.157 where: short stacking energy: -221.395 Base-Backbone interact. energy: -0.978 local terms energy: -234.483906 where: bonds (distance) C4'-P energy: -39.077 bonds (distance) P-C4' energy: -47.336 flat angles C4'-P-C4' energy: -47.045 flat angles P-C4'-P energy: -35.188 tors. eta vs tors. theta energy: -65.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -723.973131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.973131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.973131 (E_RNA) where: Base-Base interactions energy: -500.220 where: short stacking energy: -219.001 Base-Backbone interact. energy: 0.893 local terms energy: -224.646190 where: bonds (distance) C4'-P energy: -40.961 bonds (distance) P-C4' energy: -45.659 flat angles C4'-P-C4' energy: -44.399 flat angles P-C4'-P energy: -31.664 tors. eta vs tors. theta energy: -61.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -695.028107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.028107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.028107 (E_RNA) where: Base-Base interactions energy: -481.483 where: short stacking energy: -218.057 Base-Backbone interact. energy: -1.145 local terms energy: -212.400921 where: bonds (distance) C4'-P energy: -43.609 bonds (distance) P-C4' energy: -32.530 flat angles C4'-P-C4' energy: -47.064 flat angles P-C4'-P energy: -29.180 tors. eta vs tors. theta energy: -60.018 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: 10 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -619.459841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.459841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.459841 (E_RNA) where: Base-Base interactions energy: -406.062 where: short stacking energy: -196.047 Base-Backbone interact. energy: -0.919 local terms energy: -212.478511 where: bonds (distance) C4'-P energy: -36.142 bonds (distance) P-C4' energy: -31.913 flat angles C4'-P-C4' energy: -52.335 flat angles P-C4'-P energy: -34.054 tors. eta vs tors. theta energy: -58.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -512.073646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.073646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.073646 (E_RNA) where: Base-Base interactions energy: -318.813 where: short stacking energy: -166.505 Base-Backbone interact. energy: -0.085 local terms energy: -193.175777 where: bonds (distance) C4'-P energy: -35.662 bonds (distance) P-C4' energy: -43.178 flat angles C4'-P-C4' energy: -44.468 flat angles P-C4'-P energy: -32.648 tors. eta vs tors. theta energy: -37.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -518.877683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.877683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.877683 (E_RNA) where: Base-Base interactions energy: -341.816 where: short stacking energy: -160.473 Base-Backbone interact. energy: -1.681 local terms energy: -175.380705 where: bonds (distance) C4'-P energy: -28.758 bonds (distance) P-C4' energy: -35.361 flat angles C4'-P-C4' energy: -43.084 flat angles P-C4'-P energy: -27.741 tors. eta vs tors. theta energy: -40.437 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: 8, replica: 6 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -426.332100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.332100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.332100 (E_RNA) where: Base-Base interactions energy: -276.844 where: short stacking energy: -118.573 Base-Backbone interact. energy: -0.316 local terms energy: -149.172275 where: bonds (distance) C4'-P energy: -38.420 bonds (distance) P-C4' energy: -37.694 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -20.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -397.444437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.444437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.444437 (E_RNA) where: Base-Base interactions energy: -237.963 where: short stacking energy: -124.465 Base-Backbone interact. energy: -0.522 local terms energy: -158.960196 where: bonds (distance) C4'-P energy: -33.565 bonds (distance) P-C4' energy: -47.413 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -25.597 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: 10, replica: 9 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -204.532363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.532363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.532363 (E_RNA) where: Base-Base interactions energy: -71.066 where: short stacking energy: -68.381 Base-Backbone interact. energy: 2.758 local terms energy: -136.224686 where: bonds (distance) C4'-P energy: -43.145 bonds (distance) P-C4' energy: -47.119 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: 2.802 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: 5 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -787.282181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.282181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.282181 (E_RNA) where: Base-Base interactions energy: -547.518 where: short stacking energy: -242.756 Base-Backbone interact. energy: -0.456 local terms energy: -239.307957 where: bonds (distance) C4'-P energy: -42.006 bonds (distance) P-C4' energy: -50.005 flat angles C4'-P-C4' energy: -49.362 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -70.997 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: 2, replica: 2 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -760.069518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.069518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.069518 (E_RNA) where: Base-Base interactions energy: -519.670 where: short stacking energy: -237.096 Base-Backbone interact. energy: -0.138 local terms energy: -240.262135 where: bonds (distance) C4'-P energy: -43.616 bonds (distance) P-C4' energy: -41.532 flat angles C4'-P-C4' energy: -50.671 flat angles P-C4'-P energy: -33.605 tors. eta vs tors. theta energy: -70.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -713.467254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.467254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.467254 (E_RNA) where: Base-Base interactions energy: -484.903 where: short stacking energy: -224.335 Base-Backbone interact. energy: -0.247 local terms energy: -228.317343 where: bonds (distance) C4'-P energy: -36.726 bonds (distance) P-C4' energy: -39.728 flat angles C4'-P-C4' energy: -47.951 flat angles P-C4'-P energy: -40.797 tors. eta vs tors. theta energy: -63.114 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: 4, replica: 10 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -648.249499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.249499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.249499 (E_RNA) where: Base-Base interactions energy: -442.903 where: short stacking energy: -202.212 Base-Backbone interact. energy: -1.607 local terms energy: -203.739638 where: bonds (distance) C4'-P energy: -35.378 bonds (distance) P-C4' energy: -39.947 flat angles C4'-P-C4' energy: -43.043 flat angles P-C4'-P energy: -31.092 tors. eta vs tors. theta energy: -54.279 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: 4 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -676.499312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.499312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.499312 (E_RNA) where: Base-Base interactions energy: -470.962 where: short stacking energy: -211.960 Base-Backbone interact. energy: -0.158 local terms energy: -205.379175 where: bonds (distance) C4'-P energy: -37.307 bonds (distance) P-C4' energy: -37.003 flat angles C4'-P-C4' energy: -48.300 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -56.149 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: 6, replica: 8 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -547.303742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.303742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.303742 (E_RNA) where: Base-Base interactions energy: -366.088 where: short stacking energy: -177.078 Base-Backbone interact. energy: -2.548 local terms energy: -178.667831 where: bonds (distance) C4'-P energy: -30.736 bonds (distance) P-C4' energy: -45.770 flat angles C4'-P-C4' energy: -40.252 flat angles P-C4'-P energy: -19.855 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: 7 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -492.863211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.863211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.863211 (E_RNA) where: Base-Base interactions energy: -305.416 where: short stacking energy: -171.479 Base-Backbone interact. energy: -0.746 local terms energy: -186.701410 where: bonds (distance) C4'-P energy: -33.283 bonds (distance) P-C4' energy: -42.952 flat angles C4'-P-C4' energy: -42.640 flat angles P-C4'-P energy: -28.604 tors. eta vs tors. theta energy: -39.222 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: 8, replica: 3 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -413.269869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.269869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.269869 (E_RNA) where: Base-Base interactions energy: -257.879 where: short stacking energy: -129.253 Base-Backbone interact. energy: 0.477 local terms energy: -155.866942 where: bonds (distance) C4'-P energy: -34.558 bonds (distance) P-C4' energy: -37.120 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -32.343 tors. eta vs tors. theta energy: -21.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -439.926168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.926168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.926168 (E_RNA) where: Base-Base interactions energy: -275.316 where: short stacking energy: -117.963 Base-Backbone interact. energy: -0.352 local terms energy: -164.258183 where: bonds (distance) C4'-P energy: -40.326 bonds (distance) P-C4' energy: -39.302 flat angles C4'-P-C4' energy: -36.745 flat angles P-C4'-P energy: -26.529 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: 10, replica: 9 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -197.836852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.836852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.836852 (E_RNA) where: Base-Base interactions energy: -79.850 where: short stacking energy: -70.221 Base-Backbone interact. energy: 0.836 local terms energy: -118.822855 where: bonds (distance) C4'-P energy: -37.430 bonds (distance) P-C4' energy: -40.591 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: 8.496 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: 1, replica: 2 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -793.336921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.336921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.336921 (E_RNA) where: Base-Base interactions energy: -536.161 where: short stacking energy: -238.651 Base-Backbone interact. energy: -0.014 local terms energy: -257.161892 where: bonds (distance) C4'-P energy: -49.153 bonds (distance) P-C4' energy: -45.380 flat angles C4'-P-C4' energy: -53.498 flat angles P-C4'-P energy: -33.316 tors. eta vs tors. theta energy: -75.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -775.631150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.631150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.631150 (E_RNA) where: Base-Base interactions energy: -534.842 where: short stacking energy: -236.412 Base-Backbone interact. energy: -0.540 local terms energy: -240.248808 where: bonds (distance) C4'-P energy: -41.111 bonds (distance) P-C4' energy: -40.484 flat angles C4'-P-C4' energy: -53.649 flat angles P-C4'-P energy: -36.983 tors. eta vs tors. theta energy: -68.022 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: 3, replica: 1 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -743.698456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.698456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.698456 (E_RNA) where: Base-Base interactions energy: -511.192 where: short stacking energy: -237.199 Base-Backbone interact. energy: -0.572 local terms energy: -231.934043 where: bonds (distance) C4'-P energy: -40.432 bonds (distance) P-C4' energy: -38.662 flat angles C4'-P-C4' energy: -49.635 flat angles P-C4'-P energy: -35.700 tors. eta vs tors. theta energy: -67.505 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: 10 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -649.816183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.816183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.816183 (E_RNA) where: Base-Base interactions energy: -439.966 where: short stacking energy: -192.080 Base-Backbone interact. energy: -2.644 local terms energy: -207.206398 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -41.751 flat angles C4'-P-C4' energy: -39.222 flat angles P-C4'-P energy: -31.460 tors. eta vs tors. theta energy: -55.375 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: 5, replica: 4 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -665.208645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.208645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.208645 (E_RNA) where: Base-Base interactions energy: -454.559 where: short stacking energy: -199.062 Base-Backbone interact. energy: -0.583 local terms energy: -210.065962 where: bonds (distance) C4'-P energy: -43.613 bonds (distance) P-C4' energy: -43.576 flat angles C4'-P-C4' energy: -45.617 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -53.121 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: 6, replica: 8 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -615.569164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.569164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.569164 (E_RNA) where: Base-Base interactions energy: -419.166 where: short stacking energy: -181.021 Base-Backbone interact. energy: -0.860 local terms energy: -195.543232 where: bonds (distance) C4'-P energy: -37.426 bonds (distance) P-C4' energy: -34.198 flat angles C4'-P-C4' energy: -51.315 flat angles P-C4'-P energy: -27.424 tors. eta vs tors. theta energy: -45.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -510.865215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.865215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.865215 (E_RNA) where: Base-Base interactions energy: -335.632 where: short stacking energy: -168.936 Base-Backbone interact. energy: 0.362 local terms energy: -175.594779 where: bonds (distance) C4'-P energy: -36.006 bonds (distance) P-C4' energy: -42.028 flat angles C4'-P-C4' energy: -43.403 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -30.261 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: 8, replica: 3 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -427.959697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.959697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.959697 (E_RNA) where: Base-Base interactions energy: -264.694 where: short stacking energy: -131.537 Base-Backbone interact. energy: 0.476 local terms energy: -163.741630 where: bonds (distance) C4'-P energy: -34.324 bonds (distance) P-C4' energy: -31.523 flat angles C4'-P-C4' energy: -49.549 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -21.697 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: 6 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -431.934653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.934653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.934653 (E_RNA) where: Base-Base interactions energy: -268.638 where: short stacking energy: -126.645 Base-Backbone interact. energy: -0.366 local terms energy: -162.930956 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -36.929 flat angles P-C4'-P energy: -32.481 tors. eta vs tors. theta energy: -35.457 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: 9 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -224.861980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.861980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.861980 (E_RNA) where: Base-Base interactions energy: -98.814 where: short stacking energy: -69.786 Base-Backbone interact. energy: 0.654 local terms energy: -126.702608 where: bonds (distance) C4'-P energy: -33.640 bonds (distance) P-C4' energy: -36.523 flat angles C4'-P-C4' energy: -36.244 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: 2.220 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: 2 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -797.912018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.912018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.912018 (E_RNA) where: Base-Base interactions energy: -534.639 where: short stacking energy: -253.370 Base-Backbone interact. energy: -0.710 local terms energy: -262.562817 where: bonds (distance) C4'-P energy: -51.746 bonds (distance) P-C4' energy: -42.742 flat angles C4'-P-C4' energy: -50.051 flat angles P-C4'-P energy: -41.448 tors. eta vs tors. theta energy: -76.576 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: 1 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -776.110013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.110013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.110013 (E_RNA) where: Base-Base interactions energy: -526.911 where: short stacking energy: -234.518 Base-Backbone interact. energy: -1.409 local terms energy: -247.789965 where: bonds (distance) C4'-P energy: -38.903 bonds (distance) P-C4' energy: -43.218 flat angles C4'-P-C4' energy: -55.263 flat angles P-C4'-P energy: -33.821 tors. eta vs tors. theta energy: -76.586 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: 3, replica: 5 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -759.312583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.312583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.312583 (E_RNA) where: Base-Base interactions energy: -507.473 where: short stacking energy: -232.023 Base-Backbone interact. energy: -1.401 local terms energy: -250.438366 where: bonds (distance) C4'-P energy: -44.506 bonds (distance) P-C4' energy: -48.266 flat angles C4'-P-C4' energy: -52.936 flat angles P-C4'-P energy: -34.799 tors. eta vs tors. theta energy: -69.930 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: 4 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -691.579357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.579357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.579357 (E_RNA) where: Base-Base interactions energy: -475.508 where: short stacking energy: -208.105 Base-Backbone interact. energy: -0.454 local terms energy: -215.618226 where: bonds (distance) C4'-P energy: -46.713 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -48.088 flat angles P-C4'-P energy: -34.249 tors. eta vs tors. theta energy: -55.101 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: 5, replica: 10 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -627.190101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.190101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.190101 (E_RNA) where: Base-Base interactions energy: -414.401 where: short stacking energy: -184.359 Base-Backbone interact. energy: -1.117 local terms energy: -211.672925 where: bonds (distance) C4'-P energy: -36.588 bonds (distance) P-C4' energy: -45.342 flat angles C4'-P-C4' energy: -41.295 flat angles P-C4'-P energy: -33.733 tors. eta vs tors. theta energy: -54.716 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: 7 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -521.573229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.573229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.573229 (E_RNA) where: Base-Base interactions energy: -326.344 where: short stacking energy: -137.661 Base-Backbone interact. energy: 1.573 local terms energy: -196.801769 where: bonds (distance) C4'-P energy: -43.682 bonds (distance) P-C4' energy: -48.788 flat angles C4'-P-C4' energy: -47.448 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -34.889 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: 8 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -555.594670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.594670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.594670 (E_RNA) where: Base-Base interactions energy: -383.914 where: short stacking energy: -154.042 Base-Backbone interact. energy: 1.815 local terms energy: -173.495364 where: bonds (distance) C4'-P energy: -39.079 bonds (distance) P-C4' energy: -33.760 flat angles C4'-P-C4' energy: -38.284 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -36.873 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: 3 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -415.687477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.687477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.687477 (E_RNA) where: Base-Base interactions energy: -246.736 where: short stacking energy: -116.128 Base-Backbone interact. energy: -1.834 local terms energy: -167.117701 where: bonds (distance) C4'-P energy: -36.302 bonds (distance) P-C4' energy: -42.958 flat angles C4'-P-C4' energy: -38.632 flat angles P-C4'-P energy: -31.115 tors. eta vs tors. theta energy: -18.110 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: 9, replica: 6 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -382.134158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.134158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.134158 (E_RNA) where: Base-Base interactions energy: -216.453 where: short stacking energy: -124.890 Base-Backbone interact. energy: 0.049 local terms energy: -165.729657 where: bonds (distance) C4'-P energy: -32.181 bonds (distance) P-C4' energy: -45.205 flat angles C4'-P-C4' energy: -40.810 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -27.154 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: 9 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -199.704055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.704055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.704055 (E_RNA) where: Base-Base interactions energy: -76.632 where: short stacking energy: -70.090 Base-Backbone interact. energy: -0.104 local terms energy: -122.968053 where: bonds (distance) C4'-P energy: -39.584 bonds (distance) P-C4' energy: -37.691 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -14.524 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: 1 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -780.430259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.430259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.430259 (E_RNA) where: Base-Base interactions energy: -531.585 where: short stacking energy: -238.784 Base-Backbone interact. energy: -0.713 local terms energy: -248.131684 where: bonds (distance) C4'-P energy: -46.449 bonds (distance) P-C4' energy: -49.548 flat angles C4'-P-C4' energy: -49.909 flat angles P-C4'-P energy: -27.956 tors. eta vs tors. theta energy: -74.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -766.102391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.102391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.102391 (E_RNA) where: Base-Base interactions energy: -523.527 where: short stacking energy: -229.035 Base-Backbone interact. energy: -1.234 local terms energy: -241.341943 where: bonds (distance) C4'-P energy: -42.409 bonds (distance) P-C4' energy: -45.383 flat angles C4'-P-C4' energy: -52.226 flat angles P-C4'-P energy: -28.269 tors. eta vs tors. theta energy: -73.055 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: 3, replica: 5 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -765.022901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.022901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.022901 (E_RNA) where: Base-Base interactions energy: -530.875 where: short stacking energy: -229.370 Base-Backbone interact. energy: -0.109 local terms energy: -234.038417 where: bonds (distance) C4'-P energy: -36.374 bonds (distance) P-C4' energy: -39.670 flat angles C4'-P-C4' energy: -52.344 flat angles P-C4'-P energy: -33.827 tors. eta vs tors. theta energy: -71.824 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: 4 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -661.829087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.829087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.829087 (E_RNA) where: Base-Base interactions energy: -449.301 where: short stacking energy: -193.405 Base-Backbone interact. energy: 2.805 local terms energy: -215.333513 where: bonds (distance) C4'-P energy: -43.381 bonds (distance) P-C4' energy: -39.135 flat angles C4'-P-C4' energy: -44.321 flat angles P-C4'-P energy: -29.160 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: 5, replica: 10 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -612.613319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.613319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.613319 (E_RNA) where: Base-Base interactions energy: -409.329 where: short stacking energy: -188.491 Base-Backbone interact. energy: 2.979 local terms energy: -206.263536 where: bonds (distance) C4'-P energy: -40.983 bonds (distance) P-C4' energy: -40.068 flat angles C4'-P-C4' energy: -44.413 flat angles P-C4'-P energy: -31.178 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: 6, replica: 7 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -562.687723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.687723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.687723 (E_RNA) where: Base-Base interactions energy: -365.703 where: short stacking energy: -165.299 Base-Backbone interact. energy: -0.856 local terms energy: -196.128507 where: bonds (distance) C4'-P energy: -45.563 bonds (distance) P-C4' energy: -43.168 flat angles C4'-P-C4' energy: -42.307 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -40.859 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: 8 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -564.386571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.386571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.386571 (E_RNA) where: Base-Base interactions energy: -365.163 where: short stacking energy: -186.333 Base-Backbone interact. energy: -0.898 local terms energy: -198.326315 where: bonds (distance) C4'-P energy: -42.138 bonds (distance) P-C4' energy: -39.379 flat angles C4'-P-C4' energy: -43.440 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -48.720 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: 3 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -413.994497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.994497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.994497 (E_RNA) where: Base-Base interactions energy: -262.958 where: short stacking energy: -130.875 Base-Backbone interact. energy: -0.454 local terms energy: -150.582137 where: bonds (distance) C4'-P energy: -32.669 bonds (distance) P-C4' energy: -43.313 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -19.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -375.949522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.949522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.949522 (E_RNA) where: Base-Base interactions energy: -225.328 where: short stacking energy: -130.674 Base-Backbone interact. energy: 0.608 local terms energy: -151.228935 where: bonds (distance) C4'-P energy: -40.203 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -21.338 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: 10, replica: 9 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -206.573068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.573068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.573068 (E_RNA) where: Base-Base interactions energy: -70.258 where: short stacking energy: -69.173 Base-Backbone interact. energy: 0.344 local terms energy: -136.658527 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -34.583 flat angles C4'-P-C4' energy: -35.678 flat angles P-C4'-P energy: -27.191 tors. eta vs tors. theta energy: -9.470 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: 1, replica: 1 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -772.318138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.318138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.318138 (E_RNA) where: Base-Base interactions energy: -518.797 where: short stacking energy: -231.195 Base-Backbone interact. energy: -0.832 local terms energy: -252.688284 where: bonds (distance) C4'-P energy: -42.386 bonds (distance) P-C4' energy: -48.342 flat angles C4'-P-C4' energy: -52.321 flat angles P-C4'-P energy: -35.672 tors. eta vs tors. theta energy: -73.967 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: 2, replica: 2 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -756.409927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.409927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.409927 (E_RNA) where: Base-Base interactions energy: -526.931 where: short stacking energy: -236.896 Base-Backbone interact. energy: -0.573 local terms energy: -228.905353 where: bonds (distance) C4'-P energy: -47.608 bonds (distance) P-C4' energy: -31.779 flat angles C4'-P-C4' energy: -47.721 flat angles P-C4'-P energy: -34.586 tors. eta vs tors. theta energy: -67.210 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: 5 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -790.293806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.293806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.293806 (E_RNA) where: Base-Base interactions energy: -532.294 where: short stacking energy: -248.213 Base-Backbone interact. energy: -0.219 local terms energy: -257.780578 where: bonds (distance) C4'-P energy: -44.887 bonds (distance) P-C4' energy: -50.722 flat angles C4'-P-C4' energy: -48.322 flat angles P-C4'-P energy: -37.350 tors. eta vs tors. theta energy: -76.500 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: 4, replica: 10 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -640.817953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.817953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.817953 (E_RNA) where: Base-Base interactions energy: -407.665 where: short stacking energy: -189.694 Base-Backbone interact. energy: -2.293 local terms energy: -230.859615 where: bonds (distance) C4'-P energy: -49.351 bonds (distance) P-C4' energy: -41.753 flat angles C4'-P-C4' energy: -50.718 flat angles P-C4'-P energy: -29.894 tors. eta vs tors. theta energy: -59.144 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: 5, replica: 4 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -645.829970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.829970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.829970 (E_RNA) where: Base-Base interactions energy: -435.842 where: short stacking energy: -194.306 Base-Backbone interact. energy: -0.842 local terms energy: -209.146227 where: bonds (distance) C4'-P energy: -40.732 bonds (distance) P-C4' energy: -45.870 flat angles C4'-P-C4' energy: -38.538 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -56.945 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: 6, replica: 8 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -560.092263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.092263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.092263 (E_RNA) where: Base-Base interactions energy: -352.606 where: short stacking energy: -162.915 Base-Backbone interact. energy: 0.032 local terms energy: -207.518275 where: bonds (distance) C4'-P energy: -50.314 bonds (distance) P-C4' energy: -47.027 flat angles C4'-P-C4' energy: -42.542 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -43.157 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: 7 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -555.165540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.165540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.165540 (E_RNA) where: Base-Base interactions energy: -362.285 where: short stacking energy: -178.078 Base-Backbone interact. energy: 3.687 local terms energy: -196.567165 where: bonds (distance) C4'-P energy: -38.947 bonds (distance) P-C4' energy: -41.981 flat angles C4'-P-C4' energy: -46.268 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -44.446 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: 8, replica: 3 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -408.612120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.612120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.612120 (E_RNA) where: Base-Base interactions energy: -245.362 where: short stacking energy: -130.982 Base-Backbone interact. energy: -0.093 local terms energy: -163.156800 where: bonds (distance) C4'-P energy: -32.352 bonds (distance) P-C4' energy: -40.718 flat angles C4'-P-C4' energy: -36.538 flat angles P-C4'-P energy: -27.545 tors. eta vs tors. theta energy: -26.004 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: 9, replica: 6 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -333.838827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.838827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.838827 (E_RNA) where: Base-Base interactions energy: -194.672 where: short stacking energy: -96.050 Base-Backbone interact. energy: 0.653 local terms energy: -139.819810 where: bonds (distance) C4'-P energy: -42.140 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -15.316 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: 10, replica: 9 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -224.899999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.899999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.899999 (E_RNA) where: Base-Base interactions energy: -102.459 where: short stacking energy: -83.788 Base-Backbone interact. energy: -0.078 local terms energy: -122.363213 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -37.710 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -6.990 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: 2 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -770.384392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.384392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.384392 (E_RNA) where: Base-Base interactions energy: -515.278 where: short stacking energy: -220.310 Base-Backbone interact. energy: -0.293 local terms energy: -254.813398 where: bonds (distance) C4'-P energy: -51.338 bonds (distance) P-C4' energy: -47.151 flat angles C4'-P-C4' energy: -49.158 flat angles P-C4'-P energy: -39.184 tors. eta vs tors. theta energy: -67.982 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: 2, replica: 1 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -760.384726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.384726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.384726 (E_RNA) where: Base-Base interactions energy: -514.441 where: short stacking energy: -239.075 Base-Backbone interact. energy: -0.417 local terms energy: -245.526816 where: bonds (distance) C4'-P energy: -41.594 bonds (distance) P-C4' energy: -45.419 flat angles C4'-P-C4' energy: -52.642 flat angles P-C4'-P energy: -34.082 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: 5 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -762.772695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.772695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.772695 (E_RNA) where: Base-Base interactions energy: -526.785 where: short stacking energy: -243.731 Base-Backbone interact. energy: -1.713 local terms energy: -234.274524 where: bonds (distance) C4'-P energy: -38.923 bonds (distance) P-C4' energy: -37.047 flat angles C4'-P-C4' energy: -51.211 flat angles P-C4'-P energy: -34.391 tors. eta vs tors. theta energy: -72.702 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: 4, replica: 10 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -622.237038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.237038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.237038 (E_RNA) where: Base-Base interactions energy: -398.626 where: short stacking energy: -197.830 Base-Backbone interact. energy: -0.779 local terms energy: -222.831994 where: bonds (distance) C4'-P energy: -40.298 bonds (distance) P-C4' energy: -52.067 flat angles C4'-P-C4' energy: -44.145 flat angles P-C4'-P energy: -28.285 tors. eta vs tors. theta energy: -58.037 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: 4 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -644.651517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.651517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.651517 (E_RNA) where: Base-Base interactions energy: -424.691 where: short stacking energy: -187.715 Base-Backbone interact. energy: -1.898 local terms energy: -218.063097 where: bonds (distance) C4'-P energy: -39.273 bonds (distance) P-C4' energy: -37.505 flat angles C4'-P-C4' energy: -46.840 flat angles P-C4'-P energy: -34.515 tors. eta vs tors. theta energy: -59.930 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: 6, replica: 8 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -527.169984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.169984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.169984 (E_RNA) where: Base-Base interactions energy: -349.618 where: short stacking energy: -166.790 Base-Backbone interact. energy: -1.027 local terms energy: -176.525192 where: bonds (distance) C4'-P energy: -35.827 bonds (distance) P-C4' energy: -42.169 flat angles C4'-P-C4' energy: -38.259 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -36.478 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: 7 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -558.316441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.316441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.316441 (E_RNA) where: Base-Base interactions energy: -367.920 where: short stacking energy: -182.073 Base-Backbone interact. energy: -1.884 local terms energy: -188.512499 where: bonds (distance) C4'-P energy: -40.519 bonds (distance) P-C4' energy: -32.980 flat angles C4'-P-C4' energy: -36.499 flat angles P-C4'-P energy: -32.696 tors. eta vs tors. theta energy: -45.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -417.177260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.177260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.177260 (E_RNA) where: Base-Base interactions energy: -236.743 where: short stacking energy: -117.337 Base-Backbone interact. energy: 2.518 local terms energy: -182.952517 where: bonds (distance) C4'-P energy: -46.836 bonds (distance) P-C4' energy: -39.351 flat angles C4'-P-C4' energy: -38.526 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -33.044 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: 9, replica: 6 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -318.234766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.234766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.234766 (E_RNA) where: Base-Base interactions energy: -174.095 where: short stacking energy: -98.330 Base-Backbone interact. energy: -0.677 local terms energy: -143.462303 where: bonds (distance) C4'-P energy: -31.282 bonds (distance) P-C4' energy: -37.371 flat angles C4'-P-C4' energy: -37.980 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -15.887 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: 9 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -190.042887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.042887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.042887 (E_RNA) where: Base-Base interactions energy: -71.989 where: short stacking energy: -61.500 Base-Backbone interact. energy: 12.553 local terms energy: -130.606907 where: bonds (distance) C4'-P energy: -41.963 bonds (distance) P-C4' energy: -35.821 flat angles C4'-P-C4' energy: -40.346 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: 1.478 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: 1, replica: 2 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -778.415564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.415564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.415564 (E_RNA) where: Base-Base interactions energy: -539.217 where: short stacking energy: -224.530 Base-Backbone interact. energy: -0.346 local terms energy: -238.852222 where: bonds (distance) C4'-P energy: -51.469 bonds (distance) P-C4' energy: -42.668 flat angles C4'-P-C4' energy: -48.581 flat angles P-C4'-P energy: -34.597 tors. eta vs tors. theta energy: -61.538 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: 5 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -789.736991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.736991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.736991 (E_RNA) where: Base-Base interactions energy: -539.744 where: short stacking energy: -253.833 Base-Backbone interact. energy: -0.662 local terms energy: -249.331207 where: bonds (distance) C4'-P energy: -41.575 bonds (distance) P-C4' energy: -46.388 flat angles C4'-P-C4' energy: -51.736 flat angles P-C4'-P energy: -37.596 tors. eta vs tors. theta energy: -72.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -737.454861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.454861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.454861 (E_RNA) where: Base-Base interactions energy: -500.658 where: short stacking energy: -235.267 Base-Backbone interact. energy: -1.813 local terms energy: -234.983844 where: bonds (distance) C4'-P energy: -46.151 bonds (distance) P-C4' energy: -35.790 flat angles C4'-P-C4' energy: -50.196 flat angles P-C4'-P energy: -34.642 tors. eta vs tors. theta energy: -68.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -672.494992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.494992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.494992 (E_RNA) where: Base-Base interactions energy: -458.267 where: short stacking energy: -215.526 Base-Backbone interact. energy: -0.755 local terms energy: -213.472744 where: bonds (distance) C4'-P energy: -38.958 bonds (distance) P-C4' energy: -38.091 flat angles C4'-P-C4' energy: -46.592 flat angles P-C4'-P energy: -29.080 tors. eta vs tors. theta energy: -60.751 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: 10 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -582.465983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.465983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.465983 (E_RNA) where: Base-Base interactions energy: -371.254 where: short stacking energy: -167.700 Base-Backbone interact. energy: -0.814 local terms energy: -210.397127 where: bonds (distance) C4'-P energy: -42.726 bonds (distance) P-C4' energy: -42.278 flat angles C4'-P-C4' energy: -48.710 flat angles P-C4'-P energy: -29.518 tors. eta vs tors. theta energy: -47.166 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: 6, replica: 7 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -558.453866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.453866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.453866 (E_RNA) where: Base-Base interactions energy: -372.541 where: short stacking energy: -174.069 Base-Backbone interact. energy: 1.758 local terms energy: -187.671406 where: bonds (distance) C4'-P energy: -38.944 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -40.119 flat angles P-C4'-P energy: -29.749 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: 8 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -525.642272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.642272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.642272 (E_RNA) where: Base-Base interactions energy: -352.078 where: short stacking energy: -158.163 Base-Backbone interact. energy: 3.037 local terms energy: -176.601993 where: bonds (distance) C4'-P energy: -33.000 bonds (distance) P-C4' energy: -49.319 flat angles C4'-P-C4' energy: -37.411 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -33.085 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: 8, replica: 3 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -398.111865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.111865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.111865 (E_RNA) where: Base-Base interactions energy: -228.979 where: short stacking energy: -127.346 Base-Backbone interact. energy: -0.553 local terms energy: -168.579301 where: bonds (distance) C4'-P energy: -38.650 bonds (distance) P-C4' energy: -41.435 flat angles C4'-P-C4' energy: -43.387 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -23.256 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: 6 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -279.634993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.634993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.634993 (E_RNA) where: Base-Base interactions energy: -147.067 where: short stacking energy: -76.134 Base-Backbone interact. energy: -0.710 local terms energy: -131.858099 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -50.261 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: 1.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -206.691077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.691077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.691077 (E_RNA) where: Base-Base interactions energy: -63.540 where: short stacking energy: -53.768 Base-Backbone interact. energy: -0.467 local terms energy: -142.684399 where: bonds (distance) C4'-P energy: -30.116 bonds (distance) P-C4' energy: -40.744 flat angles C4'-P-C4' energy: -39.131 flat angles P-C4'-P energy: -25.162 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: 5 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -786.449183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.449183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.449183 (E_RNA) where: Base-Base interactions energy: -543.172 where: short stacking energy: -249.041 Base-Backbone interact. energy: -1.783 local terms energy: -241.494512 where: bonds (distance) C4'-P energy: -43.856 bonds (distance) P-C4' energy: -38.823 flat angles C4'-P-C4' energy: -49.140 flat angles P-C4'-P energy: -36.055 tors. eta vs tors. theta energy: -73.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -765.385123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.385123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.385123 (E_RNA) where: Base-Base interactions energy: -521.376 where: short stacking energy: -229.923 Base-Backbone interact. energy: -0.961 local terms energy: -243.047935 where: bonds (distance) C4'-P energy: -46.444 bonds (distance) P-C4' energy: -40.805 flat angles C4'-P-C4' energy: -51.291 flat angles P-C4'-P energy: -38.808 tors. eta vs tors. theta energy: -65.701 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: 1 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -744.771003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.771003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.771003 (E_RNA) where: Base-Base interactions energy: -504.184 where: short stacking energy: -211.886 Base-Backbone interact. energy: -1.332 local terms energy: -239.254286 where: bonds (distance) C4'-P energy: -36.780 bonds (distance) P-C4' energy: -48.575 flat angles C4'-P-C4' energy: -53.619 flat angles P-C4'-P energy: -35.108 tors. eta vs tors. theta energy: -65.174 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: 4 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -661.151460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.151460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.151460 (E_RNA) where: Base-Base interactions energy: -441.715 where: short stacking energy: -201.784 Base-Backbone interact. energy: 0.183 local terms energy: -219.619327 where: bonds (distance) C4'-P energy: -41.924 bonds (distance) P-C4' energy: -44.736 flat angles C4'-P-C4' energy: -46.699 flat angles P-C4'-P energy: -34.482 tors. eta vs tors. theta energy: -51.780 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: 5, replica: 7 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -595.620472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.620472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.620472 (E_RNA) where: Base-Base interactions energy: -397.470 where: short stacking energy: -196.664 Base-Backbone interact. energy: -0.896 local terms energy: -197.254709 where: bonds (distance) C4'-P energy: -38.590 bonds (distance) P-C4' energy: -42.383 flat angles C4'-P-C4' energy: -45.618 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -43.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -556.511304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.511304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.511304 (E_RNA) where: Base-Base interactions energy: -368.014 where: short stacking energy: -180.863 Base-Backbone interact. energy: -1.052 local terms energy: -187.445238 where: bonds (distance) C4'-P energy: -42.426 bonds (distance) P-C4' energy: -41.602 flat angles C4'-P-C4' energy: -36.145 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -43.085 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: 7, replica: 8 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -507.492365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.492365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.492365 (E_RNA) where: Base-Base interactions energy: -327.625 where: short stacking energy: -148.944 Base-Backbone interact. energy: -1.059 local terms energy: -178.808410 where: bonds (distance) C4'-P energy: -30.704 bonds (distance) P-C4' energy: -47.595 flat angles C4'-P-C4' energy: -40.996 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -32.258 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: 8, replica: 3 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -409.785589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.785589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.785589 (E_RNA) where: Base-Base interactions energy: -230.826 where: short stacking energy: -114.579 Base-Backbone interact. energy: -1.526 local terms energy: -177.433990 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -47.675 flat angles C4'-P-C4' energy: -42.626 flat angles P-C4'-P energy: -30.038 tors. eta vs tors. theta energy: -26.480 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: 9, replica: 6 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -282.946729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.946729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.946729 (E_RNA) where: Base-Base interactions energy: -144.764 where: short stacking energy: -89.997 Base-Backbone interact. energy: -0.858 local terms energy: -137.325173 where: bonds (distance) C4'-P energy: -37.658 bonds (distance) P-C4' energy: -45.000 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -3.608 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: 9 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -208.121868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.121868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.121868 (E_RNA) where: Base-Base interactions energy: -77.693 where: short stacking energy: -58.869 Base-Backbone interact. energy: -0.731 local terms energy: -129.698336 where: bonds (distance) C4'-P energy: -44.755 bonds (distance) P-C4' energy: -38.350 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: 5.679 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: 1, replica: 5 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -794.446244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.446244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.446244 (E_RNA) where: Base-Base interactions energy: -544.334 where: short stacking energy: -244.513 Base-Backbone interact. energy: -0.883 local terms energy: -249.229319 where: bonds (distance) C4'-P energy: -44.875 bonds (distance) P-C4' energy: -43.742 flat angles C4'-P-C4' energy: -53.342 flat angles P-C4'-P energy: -35.930 tors. eta vs tors. theta energy: -71.339 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: 2, replica: 2 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -788.136191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.136191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.136191 (E_RNA) where: Base-Base interactions energy: -526.793 where: short stacking energy: -225.641 Base-Backbone interact. energy: -0.363 local terms energy: -260.981020 where: bonds (distance) C4'-P energy: -50.273 bonds (distance) P-C4' energy: -48.178 flat angles C4'-P-C4' energy: -54.990 flat angles P-C4'-P energy: -38.060 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: 3, replica: 1 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -742.435571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.435571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.435571 (E_RNA) where: Base-Base interactions energy: -502.922 where: short stacking energy: -222.856 Base-Backbone interact. energy: -1.072 local terms energy: -238.441990 where: bonds (distance) C4'-P energy: -42.447 bonds (distance) P-C4' energy: -50.508 flat angles C4'-P-C4' energy: -41.659 flat angles P-C4'-P energy: -33.778 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: 4, replica: 4 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -663.558540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.558540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.558540 (E_RNA) where: Base-Base interactions energy: -432.583 where: short stacking energy: -198.132 Base-Backbone interact. energy: 0.187 local terms energy: -231.163090 where: bonds (distance) C4'-P energy: -53.194 bonds (distance) P-C4' energy: -40.842 flat angles C4'-P-C4' energy: -46.131 flat angles P-C4'-P energy: -33.708 tors. eta vs tors. theta energy: -57.287 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: 7 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -584.370397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.370397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.370397 (E_RNA) where: Base-Base interactions energy: -376.102 where: short stacking energy: -184.322 Base-Backbone interact. energy: -0.189 local terms energy: -208.078724 where: bonds (distance) C4'-P energy: -42.161 bonds (distance) P-C4' energy: -46.575 flat angles C4'-P-C4' energy: -38.211 flat angles P-C4'-P energy: -31.499 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: 6, replica: 10 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -523.189936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.189936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.189936 (E_RNA) where: Base-Base interactions energy: -342.811 where: short stacking energy: -161.094 Base-Backbone interact. energy: 2.122 local terms energy: -182.500110 where: bonds (distance) C4'-P energy: -37.355 bonds (distance) P-C4' energy: -42.755 flat angles C4'-P-C4' energy: -45.343 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -34.286 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: 8 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -527.904507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.904507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.904507 (E_RNA) where: Base-Base interactions energy: -338.180 where: short stacking energy: -156.794 Base-Backbone interact. energy: -0.652 local terms energy: -189.072762 where: bonds (distance) C4'-P energy: -41.074 bonds (distance) P-C4' energy: -34.425 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -37.387 tors. eta vs tors. theta energy: -43.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -419.125590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.125590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.125590 (E_RNA) where: Base-Base interactions energy: -250.454 where: short stacking energy: -127.107 Base-Backbone interact. energy: -1.491 local terms energy: -167.181250 where: bonds (distance) C4'-P energy: -35.148 bonds (distance) P-C4' energy: -41.864 flat angles C4'-P-C4' energy: -39.398 flat angles P-C4'-P energy: -29.680 tors. eta vs tors. theta energy: -21.092 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: 6 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -279.556425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.556425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.556425 (E_RNA) where: Base-Base interactions energy: -148.852 where: short stacking energy: -101.064 Base-Backbone interact. energy: -0.720 local terms energy: -129.983915 where: bonds (distance) C4'-P energy: -32.948 bonds (distance) P-C4' energy: -31.423 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -12.897 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: 10, replica: 9 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -208.877275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.877275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.877275 (E_RNA) where: Base-Base interactions energy: -70.852 where: short stacking energy: -51.904 Base-Backbone interact. energy: -0.154 local terms energy: -137.871600 where: bonds (distance) C4'-P energy: -36.633 bonds (distance) P-C4' energy: -45.237 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -0.345 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: 1, replica: 5 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -789.605439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.605439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.605439 (E_RNA) where: Base-Base interactions energy: -539.505 where: short stacking energy: -237.445 Base-Backbone interact. energy: -0.599 local terms energy: -249.501036 where: bonds (distance) C4'-P energy: -51.986 bonds (distance) P-C4' energy: -40.332 flat angles C4'-P-C4' energy: -54.223 flat angles P-C4'-P energy: -35.053 tors. eta vs tors. theta energy: -67.906 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: 2 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -767.504347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.504347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.504347 (E_RNA) where: Base-Base interactions energy: -528.727 where: short stacking energy: -221.359 Base-Backbone interact. energy: 0.642 local terms energy: -239.419699 where: bonds (distance) C4'-P energy: -37.765 bonds (distance) P-C4' energy: -42.759 flat angles C4'-P-C4' energy: -48.444 flat angles P-C4'-P energy: -38.298 tors. eta vs tors. theta energy: -72.154 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: 1 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -745.051844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.051844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.051844 (E_RNA) where: Base-Base interactions energy: -508.761 where: short stacking energy: -227.946 Base-Backbone interact. energy: -1.064 local terms energy: -235.226576 where: bonds (distance) C4'-P energy: -47.809 bonds (distance) P-C4' energy: -47.296 flat angles C4'-P-C4' energy: -51.559 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -61.306 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: 4 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -658.692089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.692089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.692089 (E_RNA) where: Base-Base interactions energy: -423.045 where: short stacking energy: -210.900 Base-Backbone interact. energy: 1.000 local terms energy: -236.647134 where: bonds (distance) C4'-P energy: -42.061 bonds (distance) P-C4' energy: -50.121 flat angles C4'-P-C4' energy: -50.500 flat angles P-C4'-P energy: -33.577 tors. eta vs tors. theta energy: -60.388 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: 10 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -562.301707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.301707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.301707 (E_RNA) where: Base-Base interactions energy: -366.438 where: short stacking energy: -179.520 Base-Backbone interact. energy: -3.971 local terms energy: -191.893212 where: bonds (distance) C4'-P energy: -33.829 bonds (distance) P-C4' energy: -33.322 flat angles C4'-P-C4' energy: -42.939 flat angles P-C4'-P energy: -33.089 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -554.625402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.625402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.625402 (E_RNA) where: Base-Base interactions energy: -366.955 where: short stacking energy: -169.170 Base-Backbone interact. energy: -1.740 local terms energy: -185.930345 where: bonds (distance) C4'-P energy: -34.676 bonds (distance) P-C4' energy: -39.239 flat angles C4'-P-C4' energy: -44.176 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -40.807 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: 7, replica: 3 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -453.097071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.097071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.097071 (E_RNA) where: Base-Base interactions energy: -274.547 where: short stacking energy: -144.737 Base-Backbone interact. energy: -1.251 local terms energy: -177.299533 where: bonds (distance) C4'-P energy: -38.962 bonds (distance) P-C4' energy: -37.908 flat angles C4'-P-C4' energy: -38.292 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -38.559 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: 8, replica: 8 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -509.804624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.804624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.804624 (E_RNA) where: Base-Base interactions energy: -329.117 where: short stacking energy: -147.991 Base-Backbone interact. energy: 1.989 local terms energy: -182.676589 where: bonds (distance) C4'-P energy: -46.802 bonds (distance) P-C4' energy: -38.337 flat angles C4'-P-C4' energy: -37.320 flat angles P-C4'-P energy: -29.158 tors. eta vs tors. theta energy: -31.060 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: 9, replica: 6 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -270.606401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.606401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.606401 (E_RNA) where: Base-Base interactions energy: -136.027 where: short stacking energy: -78.493 Base-Backbone interact. energy: 2.697 local terms energy: -137.276773 where: bonds (distance) C4'-P energy: -34.912 bonds (distance) P-C4' energy: -42.698 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -9.110 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: 10, replica: 9 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -237.281578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.281578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.281578 (E_RNA) where: Base-Base interactions energy: -115.235 where: short stacking energy: -71.366 Base-Backbone interact. energy: -0.682 local terms energy: -121.364211 where: bonds (distance) C4'-P energy: -34.576 bonds (distance) P-C4' energy: -48.950 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: 6.314 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: 1, replica: 5 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -796.812396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.812396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.812396 (E_RNA) where: Base-Base interactions energy: -542.220 where: short stacking energy: -240.339 Base-Backbone interact. energy: 0.668 local terms energy: -255.260109 where: bonds (distance) C4'-P energy: -48.576 bonds (distance) P-C4' energy: -51.998 flat angles C4'-P-C4' energy: -49.553 flat angles P-C4'-P energy: -33.101 tors. eta vs tors. theta energy: -72.033 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: 2 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -764.576974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.576974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.576974 (E_RNA) where: Base-Base interactions energy: -520.289 where: short stacking energy: -241.644 Base-Backbone interact. energy: -0.032 local terms energy: -244.255923 where: bonds (distance) C4'-P energy: -42.037 bonds (distance) P-C4' energy: -40.498 flat angles C4'-P-C4' energy: -50.789 flat angles P-C4'-P energy: -37.551 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: 3, replica: 1 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -748.029227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.029227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.029227 (E_RNA) where: Base-Base interactions energy: -502.611 where: short stacking energy: -227.528 Base-Backbone interact. energy: -1.097 local terms energy: -244.322046 where: bonds (distance) C4'-P energy: -48.123 bonds (distance) P-C4' energy: -51.837 flat angles C4'-P-C4' energy: -51.554 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -68.794 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: 4, replica: 4 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -649.373341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.373341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.373341 (E_RNA) where: Base-Base interactions energy: -416.324 where: short stacking energy: -210.347 Base-Backbone interact. energy: -0.310 local terms energy: -232.739086 where: bonds (distance) C4'-P energy: -45.148 bonds (distance) P-C4' energy: -40.321 flat angles C4'-P-C4' energy: -51.201 flat angles P-C4'-P energy: -32.833 tors. eta vs tors. theta energy: -63.237 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: 10 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -570.795967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.795967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.795967 (E_RNA) where: Base-Base interactions energy: -376.453 where: short stacking energy: -178.764 Base-Backbone interact. energy: -0.928 local terms energy: -193.415379 where: bonds (distance) C4'-P energy: -39.112 bonds (distance) P-C4' energy: -34.143 flat angles C4'-P-C4' energy: -41.970 flat angles P-C4'-P energy: -29.324 tors. eta vs tors. theta energy: -48.867 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: 7 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -568.944509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.944509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.944509 (E_RNA) where: Base-Base interactions energy: -367.657 where: short stacking energy: -186.589 Base-Backbone interact. energy: -1.260 local terms energy: -200.027089 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -50.365 flat angles C4'-P-C4' energy: -43.570 flat angles P-C4'-P energy: -35.389 tors. eta vs tors. theta energy: -44.151 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: 3 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -439.515932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.515932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.515932 (E_RNA) where: Base-Base interactions energy: -263.056 where: short stacking energy: -148.236 Base-Backbone interact. energy: -0.494 local terms energy: -175.965400 where: bonds (distance) C4'-P energy: -34.965 bonds (distance) P-C4' energy: -38.190 flat angles C4'-P-C4' energy: -49.716 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -31.227 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: 8 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -432.953579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.953579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.953579 (E_RNA) where: Base-Base interactions energy: -272.004 where: short stacking energy: -123.871 Base-Backbone interact. energy: -0.623 local terms energy: -160.326063 where: bonds (distance) C4'-P energy: -36.848 bonds (distance) P-C4' energy: -40.290 flat angles C4'-P-C4' energy: -36.705 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -21.333 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: 6 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -285.585365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.585365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.585365 (E_RNA) where: Base-Base interactions energy: -151.196 where: short stacking energy: -78.757 Base-Backbone interact. energy: -0.408 local terms energy: -133.980575 where: bonds (distance) C4'-P energy: -30.699 bonds (distance) P-C4' energy: -46.134 flat angles C4'-P-C4' energy: -36.057 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -4.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -271.604733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.604733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.604733 (E_RNA) where: Base-Base interactions energy: -143.286 where: short stacking energy: -99.734 Base-Backbone interact. energy: -0.088 local terms energy: -128.230787 where: bonds (distance) C4'-P energy: -33.071 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -8.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -806.057160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.057160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.057160 (E_RNA) where: Base-Base interactions energy: -547.099 where: short stacking energy: -234.000 Base-Backbone interact. energy: -0.655 local terms energy: -258.303089 where: bonds (distance) C4'-P energy: -52.379 bonds (distance) P-C4' energy: -49.468 flat angles C4'-P-C4' energy: -45.416 flat angles P-C4'-P energy: -33.897 tors. eta vs tors. theta energy: -77.144 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: 2, replica: 2 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -761.893869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.893869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.893869 (E_RNA) where: Base-Base interactions energy: -518.382 where: short stacking energy: -237.712 Base-Backbone interact. energy: -0.387 local terms energy: -243.123970 where: bonds (distance) C4'-P energy: -39.962 bonds (distance) P-C4' energy: -42.883 flat angles C4'-P-C4' energy: -54.354 flat angles P-C4'-P energy: -34.653 tors. eta vs tors. theta energy: -71.272 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: 1 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -753.954346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.954346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.954346 (E_RNA) where: Base-Base interactions energy: -506.979 where: short stacking energy: -230.156 Base-Backbone interact. energy: -0.126 local terms energy: -246.850009 where: bonds (distance) C4'-P energy: -42.374 bonds (distance) P-C4' energy: -43.212 flat angles C4'-P-C4' energy: -52.340 flat angles P-C4'-P energy: -36.173 tors. eta vs tors. theta energy: -72.751 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: 4, replica: 4 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -662.118964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.118964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.118964 (E_RNA) where: Base-Base interactions energy: -435.118 where: short stacking energy: -197.255 Base-Backbone interact. energy: -0.545 local terms energy: -226.455274 where: bonds (distance) C4'-P energy: -42.607 bonds (distance) P-C4' energy: -38.852 flat angles C4'-P-C4' energy: -53.897 flat angles P-C4'-P energy: -34.443 tors. eta vs tors. theta energy: -56.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -574.315565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.315565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.315565 (E_RNA) where: Base-Base interactions energy: -364.099 where: short stacking energy: -163.576 Base-Backbone interact. energy: -0.298 local terms energy: -209.918509 where: bonds (distance) C4'-P energy: -51.587 bonds (distance) P-C4' energy: -32.036 flat angles C4'-P-C4' energy: -44.986 flat angles P-C4'-P energy: -39.155 tors. eta vs tors. theta energy: -42.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -532.097849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.097849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.097849 (E_RNA) where: Base-Base interactions energy: -333.454 where: short stacking energy: -160.083 Base-Backbone interact. energy: -0.300 local terms energy: -198.343181 where: bonds (distance) C4'-P energy: -33.952 bonds (distance) P-C4' energy: -42.541 flat angles C4'-P-C4' energy: -48.071 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -47.634 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: 3 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -448.220677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.220677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.220677 (E_RNA) where: Base-Base interactions energy: -263.542 where: short stacking energy: -133.929 Base-Backbone interact. energy: -0.920 local terms energy: -183.758787 where: bonds (distance) C4'-P energy: -38.512 bonds (distance) P-C4' energy: -41.881 flat angles C4'-P-C4' energy: -37.820 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -39.332 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: 8, replica: 8 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -393.349898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.349898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.349898 (E_RNA) where: Base-Base interactions energy: -222.930 where: short stacking energy: -128.781 Base-Backbone interact. energy: -0.390 local terms energy: -170.030504 where: bonds (distance) C4'-P energy: -36.866 bonds (distance) P-C4' energy: -38.674 flat angles C4'-P-C4' energy: -45.518 flat angles P-C4'-P energy: -29.013 tors. eta vs tors. theta energy: -19.960 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: 9 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -304.732916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.732916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.732916 (E_RNA) where: Base-Base interactions energy: -155.807 where: short stacking energy: -89.037 Base-Backbone interact. energy: -0.530 local terms energy: -148.396394 where: bonds (distance) C4'-P energy: -37.428 bonds (distance) P-C4' energy: -33.937 flat angles C4'-P-C4' energy: -40.796 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -13.892 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: 6 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -238.151434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.151434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.151434 (E_RNA) where: Base-Base interactions energy: -108.325 where: short stacking energy: -79.097 Base-Backbone interact. energy: -1.031 local terms energy: -128.795636 where: bonds (distance) C4'-P energy: -33.524 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -6.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -814.948240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.948240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.948240 (E_RNA) where: Base-Base interactions energy: -560.072 where: short stacking energy: -237.218 Base-Backbone interact. energy: -2.508 local terms energy: -252.367621 where: bonds (distance) C4'-P energy: -49.839 bonds (distance) P-C4' energy: -51.697 flat angles C4'-P-C4' energy: -45.994 flat angles P-C4'-P energy: -34.855 tors. eta vs tors. theta energy: -69.983 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: 2 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -753.704849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.704849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.704849 (E_RNA) where: Base-Base interactions energy: -514.171 where: short stacking energy: -222.507 Base-Backbone interact. energy: 0.073 local terms energy: -239.607129 where: bonds (distance) C4'-P energy: -43.633 bonds (distance) P-C4' energy: -44.143 flat angles C4'-P-C4' energy: -46.952 flat angles P-C4'-P energy: -36.814 tors. eta vs tors. theta energy: -68.065 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: 3, replica: 1 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -752.446339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.446339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.446339 (E_RNA) where: Base-Base interactions energy: -515.471 where: short stacking energy: -238.310 Base-Backbone interact. energy: -0.297 local terms energy: -236.679027 where: bonds (distance) C4'-P energy: -43.944 bonds (distance) P-C4' energy: -41.143 flat angles C4'-P-C4' energy: -50.422 flat angles P-C4'-P energy: -32.437 tors. eta vs tors. theta energy: -68.733 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: 4, replica: 4 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -668.609213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.609213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.609213 (E_RNA) where: Base-Base interactions energy: -443.777 where: short stacking energy: -213.047 Base-Backbone interact. energy: -0.884 local terms energy: -223.947748 where: bonds (distance) C4'-P energy: -36.564 bonds (distance) P-C4' energy: -43.492 flat angles C4'-P-C4' energy: -49.233 flat angles P-C4'-P energy: -34.338 tors. eta vs tors. theta energy: -60.321 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: 5, replica: 7 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -580.273629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.273629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.273629 (E_RNA) where: Base-Base interactions energy: -359.203 where: short stacking energy: -163.968 Base-Backbone interact. energy: -1.125 local terms energy: -219.945356 where: bonds (distance) C4'-P energy: -44.014 bonds (distance) P-C4' energy: -43.836 flat angles C4'-P-C4' energy: -49.477 flat angles P-C4'-P energy: -34.566 tors. eta vs tors. theta energy: -48.053 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: 6, replica: 3 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -469.587556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.587556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.587556 (E_RNA) where: Base-Base interactions energy: -285.963 where: short stacking energy: -133.600 Base-Backbone interact. energy: -0.281 local terms energy: -183.343964 where: bonds (distance) C4'-P energy: -31.856 bonds (distance) P-C4' energy: -48.263 flat angles C4'-P-C4' energy: -45.539 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -32.897 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: 10 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -512.055816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.055816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.055816 (E_RNA) where: Base-Base interactions energy: -309.247 where: short stacking energy: -167.349 Base-Backbone interact. energy: -3.229 local terms energy: -199.579149 where: bonds (distance) C4'-P energy: -43.983 bonds (distance) P-C4' energy: -43.179 flat angles C4'-P-C4' energy: -43.156 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -44.382 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: 8 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -371.684732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.684732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.684732 (E_RNA) where: Base-Base interactions energy: -212.382 where: short stacking energy: -113.569 Base-Backbone interact. energy: -1.223 local terms energy: -158.080336 where: bonds (distance) C4'-P energy: -35.377 bonds (distance) P-C4' energy: -36.351 flat angles C4'-P-C4' energy: -40.054 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -20.967 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: 9, replica: 9 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -296.148860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.148860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.148860 (E_RNA) where: Base-Base interactions energy: -151.519 where: short stacking energy: -94.099 Base-Backbone interact. energy: 0.155 local terms energy: -144.785170 where: bonds (distance) C4'-P energy: -36.018 bonds (distance) P-C4' energy: -37.389 flat angles C4'-P-C4' energy: -36.442 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -12.441 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: 10, replica: 6 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -212.762210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.762210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.762210 (E_RNA) where: Base-Base interactions energy: -70.511 where: short stacking energy: -64.400 Base-Backbone interact. energy: -0.542 local terms energy: -141.709711 where: bonds (distance) C4'-P energy: -38.846 bonds (distance) P-C4' energy: -51.045 flat angles C4'-P-C4' energy: -39.429 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: 6.042 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: 5 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -802.569175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.569175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.569175 (E_RNA) where: Base-Base interactions energy: -551.670 where: short stacking energy: -253.679 Base-Backbone interact. energy: 0.435 local terms energy: -251.333983 where: bonds (distance) C4'-P energy: -48.873 bonds (distance) P-C4' energy: -41.015 flat angles C4'-P-C4' energy: -51.593 flat angles P-C4'-P energy: -36.632 tors. eta vs tors. theta energy: -73.221 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: 2 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -771.568877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.568877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.568877 (E_RNA) where: Base-Base interactions energy: -532.499 where: short stacking energy: -239.840 Base-Backbone interact. energy: -1.320 local terms energy: -237.750492 where: bonds (distance) C4'-P energy: -36.043 bonds (distance) P-C4' energy: -37.910 flat angles C4'-P-C4' energy: -51.365 flat angles P-C4'-P energy: -39.959 tors. eta vs tors. theta energy: -72.473 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: 3, replica: 1 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -736.111655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.111655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.111655 (E_RNA) where: Base-Base interactions energy: -491.371 where: short stacking energy: -220.540 Base-Backbone interact. energy: -2.639 local terms energy: -242.102013 where: bonds (distance) C4'-P energy: -42.729 bonds (distance) P-C4' energy: -49.716 flat angles C4'-P-C4' energy: -51.416 flat angles P-C4'-P energy: -31.184 tors. eta vs tors. theta energy: -67.057 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: 4, replica: 4 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -675.700264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.700264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.700264 (E_RNA) where: Base-Base interactions energy: -449.696 where: short stacking energy: -220.744 Base-Backbone interact. energy: -0.200 local terms energy: -225.804008 where: bonds (distance) C4'-P energy: -40.777 bonds (distance) P-C4' energy: -47.072 flat angles C4'-P-C4' energy: -47.340 flat angles P-C4'-P energy: -27.624 tors. eta vs tors. theta energy: -62.991 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: 5, replica: 7 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -622.050993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.050993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.050993 (E_RNA) where: Base-Base interactions energy: -410.255 where: short stacking energy: -195.199 Base-Backbone interact. energy: -1.217 local terms energy: -210.579087 where: bonds (distance) C4'-P energy: -34.645 bonds (distance) P-C4' energy: -46.119 flat angles C4'-P-C4' energy: -47.796 flat angles P-C4'-P energy: -31.283 tors. eta vs tors. theta energy: -50.736 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: 302 Temperature: 1.150000 Total energy: -492.202479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.202479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.202479 (E_RNA) where: Base-Base interactions energy: -301.990 where: short stacking energy: -143.720 Base-Backbone interact. energy: -0.548 local terms energy: -189.664013 where: bonds (distance) C4'-P energy: -45.316 bonds (distance) P-C4' energy: -39.392 flat angles C4'-P-C4' energy: -36.628 flat angles P-C4'-P energy: -30.492 tors. eta vs tors. theta energy: -37.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -499.138612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.138612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.138612 (E_RNA) where: Base-Base interactions energy: -305.197 where: short stacking energy: -146.447 Base-Backbone interact. energy: 0.131 local terms energy: -194.072084 where: bonds (distance) C4'-P energy: -39.688 bonds (distance) P-C4' energy: -36.889 flat angles C4'-P-C4' energy: -44.690 flat angles P-C4'-P energy: -33.597 tors. eta vs tors. theta energy: -39.208 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: 8, replica: 8 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -410.959156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.959156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.959156 (E_RNA) where: Base-Base interactions energy: -247.199 where: short stacking energy: -118.923 Base-Backbone interact. energy: -0.362 local terms energy: -163.397901 where: bonds (distance) C4'-P energy: -33.447 bonds (distance) P-C4' energy: -41.122 flat angles C4'-P-C4' energy: -40.031 flat angles P-C4'-P energy: -31.526 tors. eta vs tors. theta energy: -17.272 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: 9, replica: 9 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -282.027269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.027269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.027269 (E_RNA) where: Base-Base interactions energy: -148.857 where: short stacking energy: -73.171 Base-Backbone interact. energy: -0.011 local terms energy: -133.158669 where: bonds (distance) C4'-P energy: -40.369 bonds (distance) P-C4' energy: -47.097 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: 1.758 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: 10, replica: 6 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -203.766650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.766650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.766650 (E_RNA) where: Base-Base interactions energy: -92.672 where: short stacking energy: -61.610 Base-Backbone interact. energy: 3.959 local terms energy: -115.053490 where: bonds (distance) C4'-P energy: -31.708 bonds (distance) P-C4' energy: -42.919 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: 1.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -797.542556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.542556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.542556 (E_RNA) where: Base-Base interactions energy: -554.673 where: short stacking energy: -244.910 Base-Backbone interact. energy: -0.817 local terms energy: -242.052670 where: bonds (distance) C4'-P energy: -36.951 bonds (distance) P-C4' energy: -46.467 flat angles C4'-P-C4' energy: -51.975 flat angles P-C4'-P energy: -31.583 tors. eta vs tors. theta energy: -75.078 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: 2 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -779.223865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.223865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.223865 (E_RNA) where: Base-Base interactions energy: -547.528 where: short stacking energy: -237.314 Base-Backbone interact. energy: -0.938 local terms energy: -230.758372 where: bonds (distance) C4'-P energy: -42.202 bonds (distance) P-C4' energy: -44.021 flat angles C4'-P-C4' energy: -43.908 flat angles P-C4'-P energy: -31.811 tors. eta vs tors. theta energy: -68.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -755.699018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.699018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.699018 (E_RNA) where: Base-Base interactions energy: -520.793 where: short stacking energy: -233.899 Base-Backbone interact. energy: -0.612 local terms energy: -234.293991 where: bonds (distance) C4'-P energy: -46.532 bonds (distance) P-C4' energy: -42.398 flat angles C4'-P-C4' energy: -48.291 flat angles P-C4'-P energy: -32.304 tors. eta vs tors. theta energy: -64.770 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: 4, replica: 4 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -685.513004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.513004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.513004 (E_RNA) where: Base-Base interactions energy: -454.812 where: short stacking energy: -203.085 Base-Backbone interact. energy: -0.628 local terms energy: -230.073809 where: bonds (distance) C4'-P energy: -44.872 bonds (distance) P-C4' energy: -40.422 flat angles C4'-P-C4' energy: -50.479 flat angles P-C4'-P energy: -34.481 tors. eta vs tors. theta energy: -59.819 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: 5, replica: 7 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -580.695659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.695659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.695659 (E_RNA) where: Base-Base interactions energy: -379.831 where: short stacking energy: -181.378 Base-Backbone interact. energy: 1.756 local terms energy: -202.621287 where: bonds (distance) C4'-P energy: -39.673 bonds (distance) P-C4' energy: -49.981 flat angles C4'-P-C4' energy: -41.066 flat angles P-C4'-P energy: -26.283 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: 6, replica: 10 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -510.741207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.741207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.741207 (E_RNA) where: Base-Base interactions energy: -327.028 where: short stacking energy: -156.115 Base-Backbone interact. energy: -0.640 local terms energy: -183.073659 where: bonds (distance) C4'-P energy: -34.213 bonds (distance) P-C4' energy: -37.802 flat angles C4'-P-C4' energy: -39.485 flat angles P-C4'-P energy: -33.428 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: 3 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -501.202517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.202517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.202517 (E_RNA) where: Base-Base interactions energy: -308.009 where: short stacking energy: -154.010 Base-Backbone interact. energy: -1.653 local terms energy: -191.540660 where: bonds (distance) C4'-P energy: -40.514 bonds (distance) P-C4' energy: -43.780 flat angles C4'-P-C4' energy: -42.196 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -39.950 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: 8, replica: 8 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -401.851414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.851414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.851414 (E_RNA) where: Base-Base interactions energy: -239.536 where: short stacking energy: -139.290 Base-Backbone interact. energy: -0.323 local terms energy: -161.991770 where: bonds (distance) C4'-P energy: -46.592 bonds (distance) P-C4' energy: -32.754 flat angles C4'-P-C4' energy: -43.461 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -16.815 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: 9 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -277.543330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.543330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.543330 (E_RNA) where: Base-Base interactions energy: -139.802 where: short stacking energy: -95.268 Base-Backbone interact. energy: 0.898 local terms energy: -138.639379 where: bonds (distance) C4'-P energy: -38.292 bonds (distance) P-C4' energy: -39.272 flat angles C4'-P-C4' energy: -37.501 flat angles P-C4'-P energy: -6.945 tors. eta vs tors. theta energy: -16.630 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: 10, replica: 6 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -251.801362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.801362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.801362 (E_RNA) where: Base-Base interactions energy: -116.608 where: short stacking energy: -83.665 Base-Backbone interact. energy: 5.144 local terms energy: -140.337258 where: bonds (distance) C4'-P energy: -44.120 bonds (distance) P-C4' energy: -47.125 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -1.531 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: 5 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -779.736628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.736628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.736628 (E_RNA) where: Base-Base interactions energy: -523.575 where: short stacking energy: -240.329 Base-Backbone interact. energy: -0.447 local terms energy: -255.715446 where: bonds (distance) C4'-P energy: -41.177 bonds (distance) P-C4' energy: -46.713 flat angles C4'-P-C4' energy: -51.575 flat angles P-C4'-P energy: -42.859 tors. eta vs tors. theta energy: -73.391 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: 2, replica: 2 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -773.161500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.161500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.161500 (E_RNA) where: Base-Base interactions energy: -540.184 where: short stacking energy: -235.816 Base-Backbone interact. energy: -0.335 local terms energy: -232.642176 where: bonds (distance) C4'-P energy: -40.820 bonds (distance) P-C4' energy: -37.090 flat angles C4'-P-C4' energy: -52.237 flat angles P-C4'-P energy: -37.831 tors. eta vs tors. theta energy: -64.664 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: 1 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -742.662535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.662535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.662535 (E_RNA) where: Base-Base interactions energy: -510.111 where: short stacking energy: -228.386 Base-Backbone interact. energy: -0.854 local terms energy: -231.697131 where: bonds (distance) C4'-P energy: -43.341 bonds (distance) P-C4' energy: -35.489 flat angles C4'-P-C4' energy: -46.712 flat angles P-C4'-P energy: -32.520 tors. eta vs tors. theta energy: -73.635 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: 4 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -718.116566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.116566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.116566 (E_RNA) where: Base-Base interactions energy: -485.369 where: short stacking energy: -215.300 Base-Backbone interact. energy: -0.689 local terms energy: -232.058737 where: bonds (distance) C4'-P energy: -41.486 bonds (distance) P-C4' energy: -41.343 flat angles C4'-P-C4' energy: -50.484 flat angles P-C4'-P energy: -27.405 tors. eta vs tors. theta energy: -71.340 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: 7 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -586.544489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.544489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.544489 (E_RNA) where: Base-Base interactions energy: -385.652 where: short stacking energy: -180.545 Base-Backbone interact. energy: -0.597 local terms energy: -200.295791 where: bonds (distance) C4'-P energy: -37.814 bonds (distance) P-C4' energy: -45.271 flat angles C4'-P-C4' energy: -44.864 flat angles P-C4'-P energy: -28.103 tors. eta vs tors. theta energy: -44.244 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: 10 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -536.882924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.882924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.882924 (E_RNA) where: Base-Base interactions energy: -332.212 where: short stacking energy: -162.092 Base-Backbone interact. energy: -0.631 local terms energy: -204.040615 where: bonds (distance) C4'-P energy: -42.161 bonds (distance) P-C4' energy: -44.390 flat angles C4'-P-C4' energy: -45.042 flat angles P-C4'-P energy: -35.584 tors. eta vs tors. theta energy: -36.863 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: 7, replica: 3 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -520.657686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.657686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.657686 (E_RNA) where: Base-Base interactions energy: -326.878 where: short stacking energy: -172.029 Base-Backbone interact. energy: -3.093 local terms energy: -190.686145 where: bonds (distance) C4'-P energy: -38.738 bonds (distance) P-C4' energy: -41.956 flat angles C4'-P-C4' energy: -43.246 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -40.351 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: 304 Temperature: 1.250000 Total energy: -366.267639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.267639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.267639 (E_RNA) where: Base-Base interactions energy: -223.398 where: short stacking energy: -111.949 Base-Backbone interact. energy: 2.938 local terms energy: -145.807413 where: bonds (distance) C4'-P energy: -46.528 bonds (distance) P-C4' energy: -35.310 flat angles C4'-P-C4' energy: -39.042 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -4.511 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: 9, replica: 9 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -278.874506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.874506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.874506 (E_RNA) where: Base-Base interactions energy: -145.755 where: short stacking energy: -95.717 Base-Backbone interact. energy: -0.108 local terms energy: -133.011417 where: bonds (distance) C4'-P energy: -32.990 bonds (distance) P-C4' energy: -37.311 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -8.742 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: 10, replica: 6 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -251.105953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.105953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.105953 (E_RNA) where: Base-Base interactions energy: -110.603 where: short stacking energy: -77.835 Base-Backbone interact. energy: 1.082 local terms energy: -141.584102 where: bonds (distance) C4'-P energy: -34.089 bonds (distance) P-C4' energy: -36.852 flat angles C4'-P-C4' energy: -41.259 flat angles P-C4'-P energy: -17.265 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: 1, replica: 5 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -781.106834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.106834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.106834 (E_RNA) where: Base-Base interactions energy: -530.716 where: short stacking energy: -247.724 Base-Backbone interact. energy: -0.843 local terms energy: -249.547584 where: bonds (distance) C4'-P energy: -47.682 bonds (distance) P-C4' energy: -43.142 flat angles C4'-P-C4' energy: -50.260 flat angles P-C4'-P energy: -37.618 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: 2, replica: 1 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -743.093704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.093704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.093704 (E_RNA) where: Base-Base interactions energy: -513.938 where: short stacking energy: -232.011 Base-Backbone interact. energy: -0.120 local terms energy: -229.035989 where: bonds (distance) C4'-P energy: -43.037 bonds (distance) P-C4' energy: -43.367 flat angles C4'-P-C4' energy: -51.750 flat angles P-C4'-P energy: -25.841 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: 3, replica: 2 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -758.721491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.721491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.721491 (E_RNA) where: Base-Base interactions energy: -523.802 where: short stacking energy: -248.687 Base-Backbone interact. energy: -0.735 local terms energy: -234.185340 where: bonds (distance) C4'-P energy: -45.249 bonds (distance) P-C4' energy: -43.709 flat angles C4'-P-C4' energy: -43.562 flat angles P-C4'-P energy: -30.714 tors. eta vs tors. theta energy: -70.951 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: 4 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -669.860862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.860862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.860862 (E_RNA) where: Base-Base interactions energy: -453.694 where: short stacking energy: -211.133 Base-Backbone interact. energy: -0.585 local terms energy: -215.581113 where: bonds (distance) C4'-P energy: -40.771 bonds (distance) P-C4' energy: -38.504 flat angles C4'-P-C4' energy: -48.990 flat angles P-C4'-P energy: -28.397 tors. eta vs tors. theta energy: -58.918 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: 5, replica: 7 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -587.430118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.430118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.430118 (E_RNA) where: Base-Base interactions energy: -387.668 where: short stacking energy: -190.219 Base-Backbone interact. energy: 1.247 local terms energy: -201.009138 where: bonds (distance) C4'-P energy: -36.261 bonds (distance) P-C4' energy: -41.550 flat angles C4'-P-C4' energy: -42.434 flat angles P-C4'-P energy: -34.880 tors. eta vs tors. theta energy: -45.885 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: 10 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -526.311702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.311702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.311702 (E_RNA) where: Base-Base interactions energy: -340.036 where: short stacking energy: -179.923 Base-Backbone interact. energy: -0.770 local terms energy: -185.505346 where: bonds (distance) C4'-P energy: -37.700 bonds (distance) P-C4' energy: -37.653 flat angles C4'-P-C4' energy: -41.194 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -42.008 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: 3 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -477.484943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.484943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.484943 (E_RNA) where: Base-Base interactions energy: -318.710 where: short stacking energy: -137.692 Base-Backbone interact. energy: -3.059 local terms energy: -155.716082 where: bonds (distance) C4'-P energy: -32.181 bonds (distance) P-C4' energy: -38.264 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -29.776 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: 8, replica: 8 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -381.836950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.836950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.836950 (E_RNA) where: Base-Base interactions energy: -229.125 where: short stacking energy: -104.567 Base-Backbone interact. energy: 2.286 local terms energy: -154.998368 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -43.742 flat angles C4'-P-C4' energy: -36.720 flat angles P-C4'-P energy: -29.209 tors. eta vs tors. theta energy: -17.229 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: 9 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -263.832356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.832356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.832356 (E_RNA) where: Base-Base interactions energy: -131.977 where: short stacking energy: -73.542 Base-Backbone interact. energy: -0.395 local terms energy: -131.460435 where: bonds (distance) C4'-P energy: -34.386 bonds (distance) P-C4' energy: -39.456 flat angles C4'-P-C4' energy: -36.085 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -5.040 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: 6 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -252.765028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.765028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.765028 (E_RNA) where: Base-Base interactions energy: -116.880 where: short stacking energy: -61.408 Base-Backbone interact. energy: -0.101 local terms energy: -135.783991 where: bonds (distance) C4'-P energy: -42.947 bonds (distance) P-C4' energy: -35.881 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -28.037 tors. eta vs tors. theta energy: 1.037 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: 1, replica: 5 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -767.385799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.385799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.385799 (E_RNA) where: Base-Base interactions energy: -521.243 where: short stacking energy: -241.648 Base-Backbone interact. energy: -1.196 local terms energy: -244.946801 where: bonds (distance) C4'-P energy: -43.889 bonds (distance) P-C4' energy: -47.461 flat angles C4'-P-C4' energy: -49.633 flat angles P-C4'-P energy: -32.462 tors. eta vs tors. theta energy: -71.501 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: 2, replica: 1 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -734.972955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.972955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.972955 (E_RNA) where: Base-Base interactions energy: -502.187 where: short stacking energy: -216.638 Base-Backbone interact. energy: -0.982 local terms energy: -231.803982 where: bonds (distance) C4'-P energy: -42.791 bonds (distance) P-C4' energy: -40.229 flat angles C4'-P-C4' energy: -49.184 flat angles P-C4'-P energy: -30.850 tors. eta vs tors. theta energy: -68.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -696.468272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.468272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.468272 (E_RNA) where: Base-Base interactions energy: -475.221 where: short stacking energy: -216.913 Base-Backbone interact. energy: -0.158 local terms energy: -221.089268 where: bonds (distance) C4'-P energy: -34.178 bonds (distance) P-C4' energy: -45.675 flat angles C4'-P-C4' energy: -44.512 flat angles P-C4'-P energy: -33.109 tors. eta vs tors. theta energy: -63.615 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: 2 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -730.570061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.570061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.570061 (E_RNA) where: Base-Base interactions energy: -491.584 where: short stacking energy: -217.729 Base-Backbone interact. energy: 0.871 local terms energy: -239.857782 where: bonds (distance) C4'-P energy: -41.993 bonds (distance) P-C4' energy: -50.738 flat angles C4'-P-C4' energy: -44.332 flat angles P-C4'-P energy: -33.129 tors. eta vs tors. theta energy: -69.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -594.703250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.703250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.703250 (E_RNA) where: Base-Base interactions energy: -382.247 where: short stacking energy: -178.882 Base-Backbone interact. energy: -1.449 local terms energy: -211.007393 where: bonds (distance) C4'-P energy: -41.670 bonds (distance) P-C4' energy: -42.877 flat angles C4'-P-C4' energy: -46.618 flat angles P-C4'-P energy: -32.205 tors. eta vs tors. theta energy: -47.638 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: 10 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -515.694977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.694977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.694977 (E_RNA) where: Base-Base interactions energy: -322.978 where: short stacking energy: -160.064 Base-Backbone interact. energy: -0.189 local terms energy: -192.528632 where: bonds (distance) C4'-P energy: -33.662 bonds (distance) P-C4' energy: -43.430 flat angles C4'-P-C4' energy: -41.589 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: -45.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -495.947853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.947853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.947853 (E_RNA) where: Base-Base interactions energy: -316.356 where: short stacking energy: -152.701 Base-Backbone interact. energy: -2.381 local terms energy: -177.210924 where: bonds (distance) C4'-P energy: -41.188 bonds (distance) P-C4' energy: -34.323 flat angles C4'-P-C4' energy: -41.855 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -36.154 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: 8, replica: 8 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -373.391238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.391238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.391238 (E_RNA) where: Base-Base interactions energy: -207.863 where: short stacking energy: -123.427 Base-Backbone interact. energy: 5.412 local terms energy: -170.940158 where: bonds (distance) C4'-P energy: -44.695 bonds (distance) P-C4' energy: -41.592 flat angles C4'-P-C4' energy: -43.332 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -23.358 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: 9, replica: 6 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -293.306589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.306589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.306589 (E_RNA) where: Base-Base interactions energy: -155.540 where: short stacking energy: -82.830 Base-Backbone interact. energy: -2.104 local terms energy: -135.662752 where: bonds (distance) C4'-P energy: -40.781 bonds (distance) P-C4' energy: -40.647 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -6.041 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: 10, replica: 9 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -276.671143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.671143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.671143 (E_RNA) where: Base-Base interactions energy: -142.872 where: short stacking energy: -100.796 Base-Backbone interact. energy: 0.443 local terms energy: -134.242688 where: bonds (distance) C4'-P energy: -34.858 bonds (distance) P-C4' energy: -42.095 flat angles C4'-P-C4' energy: -41.911 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: 0.022 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: 1, replica: 5 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -781.580424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.580424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.580424 (E_RNA) where: Base-Base interactions energy: -519.869 where: short stacking energy: -229.026 Base-Backbone interact. energy: -2.671 local terms energy: -259.039942 where: bonds (distance) C4'-P energy: -42.927 bonds (distance) P-C4' energy: -48.165 flat angles C4'-P-C4' energy: -52.208 flat angles P-C4'-P energy: -38.519 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: 2, replica: 1 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -724.874151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.874151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.874151 (E_RNA) where: Base-Base interactions energy: -496.948 where: short stacking energy: -225.111 Base-Backbone interact. energy: -0.516 local terms energy: -227.409437 where: bonds (distance) C4'-P energy: -40.102 bonds (distance) P-C4' energy: -43.373 flat angles C4'-P-C4' energy: -50.502 flat angles P-C4'-P energy: -33.311 tors. eta vs tors. theta energy: -60.122 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: 4 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -692.476155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.476155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.476155 (E_RNA) where: Base-Base interactions energy: -458.762 where: short stacking energy: -207.617 Base-Backbone interact. energy: -1.288 local terms energy: -232.426693 where: bonds (distance) C4'-P energy: -45.045 bonds (distance) P-C4' energy: -45.959 flat angles C4'-P-C4' energy: -51.936 flat angles P-C4'-P energy: -34.783 tors. eta vs tors. theta energy: -54.703 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: 307 Temperature: 1.050000 Total energy: -708.194919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.194919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.194919 (E_RNA) where: Base-Base interactions energy: -472.426 where: short stacking energy: -204.481 Base-Backbone interact. energy: 0.545 local terms energy: -236.313747 where: bonds (distance) C4'-P energy: -52.346 bonds (distance) P-C4' energy: -40.562 flat angles C4'-P-C4' energy: -52.257 flat angles P-C4'-P energy: -28.850 tors. eta vs tors. theta energy: -62.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -602.105537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.105537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.105537 (E_RNA) where: Base-Base interactions energy: -390.017 where: short stacking energy: -170.076 Base-Backbone interact. energy: -0.806 local terms energy: -211.282429 where: bonds (distance) C4'-P energy: -37.492 bonds (distance) P-C4' energy: -52.704 flat angles C4'-P-C4' energy: -46.218 flat angles P-C4'-P energy: -31.965 tors. eta vs tors. theta energy: -42.904 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: 6, replica: 3 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -503.986945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.986945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.986945 (E_RNA) where: Base-Base interactions energy: -322.909 where: short stacking energy: -140.073 Base-Backbone interact. energy: -1.512 local terms energy: -179.566566 where: bonds (distance) C4'-P energy: -45.009 bonds (distance) P-C4' energy: -41.830 flat angles C4'-P-C4' energy: -35.953 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -33.357 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: 7, replica: 10 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -506.251046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.251046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.251046 (E_RNA) where: Base-Base interactions energy: -319.782 where: short stacking energy: -140.598 Base-Backbone interact. energy: -0.509 local terms energy: -185.960218 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -41.439 flat angles C4'-P-C4' energy: -38.774 flat angles P-C4'-P energy: -27.910 tors. eta vs tors. theta energy: -39.107 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: 8, replica: 6 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -277.877686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.877686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.877686 (E_RNA) where: Base-Base interactions energy: -130.613 where: short stacking energy: -67.399 Base-Backbone interact. energy: -0.114 local terms energy: -147.150545 where: bonds (distance) C4'-P energy: -37.912 bonds (distance) P-C4' energy: -38.612 flat angles C4'-P-C4' energy: -38.298 flat angles P-C4'-P energy: -34.180 tors. eta vs tors. theta energy: 1.851 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: 8 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -378.540662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.540662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.540662 (E_RNA) where: Base-Base interactions energy: -206.758 where: short stacking energy: -112.895 Base-Backbone interact. energy: -0.497 local terms energy: -171.285333 where: bonds (distance) C4'-P energy: -34.654 bonds (distance) P-C4' energy: -41.740 flat angles C4'-P-C4' energy: -47.426 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -19.764 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: 10, replica: 9 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -249.500894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.500894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.500894 (E_RNA) where: Base-Base interactions energy: -120.729 where: short stacking energy: -80.869 Base-Backbone interact. energy: -0.461 local terms energy: -128.310428 where: bonds (distance) C4'-P energy: -37.615 bonds (distance) P-C4' energy: -42.193 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -24.272 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: 1 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -771.412782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.412782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.412782 (E_RNA) where: Base-Base interactions energy: -520.319 where: short stacking energy: -239.331 Base-Backbone interact. energy: -0.291 local terms energy: -250.803467 where: bonds (distance) C4'-P energy: -42.300 bonds (distance) P-C4' energy: -46.912 flat angles C4'-P-C4' energy: -55.672 flat angles P-C4'-P energy: -36.038 tors. eta vs tors. theta energy: -69.881 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: 2, replica: 5 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -764.460246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.460246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.460246 (E_RNA) where: Base-Base interactions energy: -517.972 where: short stacking energy: -244.062 Base-Backbone interact. energy: -0.705 local terms energy: -245.783611 where: bonds (distance) C4'-P energy: -44.052 bonds (distance) P-C4' energy: -38.146 flat angles C4'-P-C4' energy: -51.488 flat angles P-C4'-P energy: -41.439 tors. eta vs tors. theta energy: -70.659 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: 2 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -750.206517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.206517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.206517 (E_RNA) where: Base-Base interactions energy: -505.843 where: short stacking energy: -226.051 Base-Backbone interact. energy: -1.469 local terms energy: -242.894814 where: bonds (distance) C4'-P energy: -40.628 bonds (distance) P-C4' energy: -35.703 flat angles C4'-P-C4' energy: -55.650 flat angles P-C4'-P energy: -37.575 tors. eta vs tors. theta energy: -73.339 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: 4 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -674.926790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.926790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.926790 (E_RNA) where: Base-Base interactions energy: -454.198 where: short stacking energy: -205.182 Base-Backbone interact. energy: -0.857 local terms energy: -219.871058 where: bonds (distance) C4'-P energy: -39.788 bonds (distance) P-C4' energy: -43.117 flat angles C4'-P-C4' energy: -44.832 flat angles P-C4'-P energy: -31.296 tors. eta vs tors. theta energy: -60.838 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: 5, replica: 7 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -600.451325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.451325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.451325 (E_RNA) where: Base-Base interactions energy: -393.931 where: short stacking energy: -193.195 Base-Backbone interact. energy: 0.254 local terms energy: -206.775043 where: bonds (distance) C4'-P energy: -48.272 bonds (distance) P-C4' energy: -35.822 flat angles C4'-P-C4' energy: -38.865 flat angles P-C4'-P energy: -30.910 tors. eta vs tors. theta energy: -52.906 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: 6, replica: 3 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -521.372626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.372626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.372626 (E_RNA) where: Base-Base interactions energy: -329.740 where: short stacking energy: -159.433 Base-Backbone interact. energy: -0.631 local terms energy: -191.001338 where: bonds (distance) C4'-P energy: -31.632 bonds (distance) P-C4' energy: -45.327 flat angles C4'-P-C4' energy: -44.949 flat angles P-C4'-P energy: -33.416 tors. eta vs tors. theta energy: -35.677 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: 10 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -502.275232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.275232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.275232 (E_RNA) where: Base-Base interactions energy: -319.801 where: short stacking energy: -156.972 Base-Backbone interact. energy: 1.990 local terms energy: -184.463828 where: bonds (distance) C4'-P energy: -38.406 bonds (distance) P-C4' energy: -46.740 flat angles C4'-P-C4' energy: -35.710 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -37.863 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: 8, replica: 6 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -308.442148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.442148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.442148 (E_RNA) where: Base-Base interactions energy: -164.036 where: short stacking energy: -95.373 Base-Backbone interact. energy: -0.691 local terms energy: -143.715462 where: bonds (distance) C4'-P energy: -35.139 bonds (distance) P-C4' energy: -40.579 flat angles C4'-P-C4' energy: -39.463 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -13.629 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: 8 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -378.273616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.273616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.273616 (E_RNA) where: Base-Base interactions energy: -210.758 where: short stacking energy: -107.539 Base-Backbone interact. energy: -1.374 local terms energy: -166.141234 where: bonds (distance) C4'-P energy: -33.362 bonds (distance) P-C4' energy: -38.670 flat angles C4'-P-C4' energy: -45.327 flat angles P-C4'-P energy: -22.579 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: 10, replica: 9 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -257.042491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.042491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.042491 (E_RNA) where: Base-Base interactions energy: -116.613 where: short stacking energy: -78.682 Base-Backbone interact. energy: -0.068 local terms energy: -140.361906 where: bonds (distance) C4'-P energy: -36.596 bonds (distance) P-C4' energy: -43.963 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -6.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -776.024610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.024610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.024610 (E_RNA) where: Base-Base interactions energy: -523.581 where: short stacking energy: -247.230 Base-Backbone interact. energy: -0.357 local terms energy: -252.087220 where: bonds (distance) C4'-P energy: -41.359 bonds (distance) P-C4' energy: -48.634 flat angles C4'-P-C4' energy: -52.757 flat angles P-C4'-P energy: -38.147 tors. eta vs tors. theta energy: -71.190 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: 2, replica: 2 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -754.396847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.396847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.396847 (E_RNA) where: Base-Base interactions energy: -517.352 where: short stacking energy: -235.494 Base-Backbone interact. energy: -0.156 local terms energy: -236.888957 where: bonds (distance) C4'-P energy: -36.664 bonds (distance) P-C4' energy: -51.026 flat angles C4'-P-C4' energy: -51.406 flat angles P-C4'-P energy: -32.660 tors. eta vs tors. theta energy: -65.133 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: 3, replica: 5 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -758.516139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.516139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.516139 (E_RNA) where: Base-Base interactions energy: -512.390 where: short stacking energy: -235.879 Base-Backbone interact. energy: -0.562 local terms energy: -245.563994 where: bonds (distance) C4'-P energy: -45.517 bonds (distance) P-C4' energy: -44.699 flat angles C4'-P-C4' energy: -49.096 flat angles P-C4'-P energy: -31.911 tors. eta vs tors. theta energy: -74.341 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: 4, replica: 4 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -688.874031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.874031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.874031 (E_RNA) where: Base-Base interactions energy: -469.510 where: short stacking energy: -213.043 Base-Backbone interact. energy: 1.447 local terms energy: -220.810449 where: bonds (distance) C4'-P energy: -38.490 bonds (distance) P-C4' energy: -45.134 flat angles C4'-P-C4' energy: -45.298 flat angles P-C4'-P energy: -31.335 tors. eta vs tors. theta energy: -60.554 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: 5, replica: 7 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -617.761061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.761061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.761061 (E_RNA) where: Base-Base interactions energy: -411.037 where: short stacking energy: -194.411 Base-Backbone interact. energy: 1.103 local terms energy: -207.827033 where: bonds (distance) C4'-P energy: -48.808 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -49.136 flat angles P-C4'-P energy: -28.357 tors. eta vs tors. theta energy: -50.297 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: 3 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -519.586887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.586887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.586887 (E_RNA) where: Base-Base interactions energy: -317.704 where: short stacking energy: -149.994 Base-Backbone interact. energy: -2.595 local terms energy: -199.288322 where: bonds (distance) C4'-P energy: -41.465 bonds (distance) P-C4' energy: -39.048 flat angles C4'-P-C4' energy: -46.764 flat angles P-C4'-P energy: -33.375 tors. eta vs tors. theta energy: -38.636 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: 7, replica: 10 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -533.951186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.951186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.951186 (E_RNA) where: Base-Base interactions energy: -341.732 where: short stacking energy: -180.320 Base-Backbone interact. energy: -0.252 local terms energy: -191.967362 where: bonds (distance) C4'-P energy: -38.614 bonds (distance) P-C4' energy: -38.626 flat angles C4'-P-C4' energy: -37.861 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -52.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -375.693540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.693540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.693540 (E_RNA) where: Base-Base interactions energy: -222.306 where: short stacking energy: -118.140 Base-Backbone interact. energy: 0.147 local terms energy: -153.534775 where: bonds (distance) C4'-P energy: -36.554 bonds (distance) P-C4' energy: -39.191 flat angles C4'-P-C4' energy: -40.019 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -14.371 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: 6 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -283.348594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.348594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.348594 (E_RNA) where: Base-Base interactions energy: -148.091 where: short stacking energy: -88.497 Base-Backbone interact. energy: -0.284 local terms energy: -134.973644 where: bonds (distance) C4'-P energy: -41.027 bonds (distance) P-C4' energy: -38.673 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -27.126 tors. eta vs tors. theta energy: -3.246 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: 9 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -260.345787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.345787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.345787 (E_RNA) where: Base-Base interactions energy: -139.682 where: short stacking energy: -75.860 Base-Backbone interact. energy: 1.161 local terms energy: -121.825141 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -40.048 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -20.434 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: 2 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -785.465780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.465780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.465780 (E_RNA) where: Base-Base interactions energy: -540.224 where: short stacking energy: -242.882 Base-Backbone interact. energy: -1.552 local terms energy: -243.689765 where: bonds (distance) C4'-P energy: -45.439 bonds (distance) P-C4' energy: -42.365 flat angles C4'-P-C4' energy: -49.320 flat angles P-C4'-P energy: -38.360 tors. eta vs tors. theta energy: -68.206 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: 2, replica: 1 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -745.807714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.807714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.807714 (E_RNA) where: Base-Base interactions energy: -511.621 where: short stacking energy: -231.605 Base-Backbone interact. energy: -1.256 local terms energy: -232.930563 where: bonds (distance) C4'-P energy: -43.704 bonds (distance) P-C4' energy: -39.093 flat angles C4'-P-C4' energy: -47.735 flat angles P-C4'-P energy: -36.332 tors. eta vs tors. theta energy: -66.066 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: 5 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -723.751089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.751089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.751089 (E_RNA) where: Base-Base interactions energy: -473.915 where: short stacking energy: -221.197 Base-Backbone interact. energy: -1.241 local terms energy: -248.594862 where: bonds (distance) C4'-P energy: -51.001 bonds (distance) P-C4' energy: -49.164 flat angles C4'-P-C4' energy: -50.672 flat angles P-C4'-P energy: -29.107 tors. eta vs tors. theta energy: -68.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -683.770729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.770729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.770729 (E_RNA) where: Base-Base interactions energy: -465.661 where: short stacking energy: -216.570 Base-Backbone interact. energy: -0.680 local terms energy: -217.429691 where: bonds (distance) C4'-P energy: -35.385 bonds (distance) P-C4' energy: -39.587 flat angles C4'-P-C4' energy: -45.125 flat angles P-C4'-P energy: -33.135 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: 5, replica: 7 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -629.202480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.202480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.202480 (E_RNA) where: Base-Base interactions energy: -416.393 where: short stacking energy: -200.616 Base-Backbone interact. energy: -0.517 local terms energy: -212.292785 where: bonds (distance) C4'-P energy: -39.417 bonds (distance) P-C4' energy: -43.356 flat angles C4'-P-C4' energy: -50.361 flat angles P-C4'-P energy: -33.448 tors. eta vs tors. theta energy: -45.711 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: 3 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -544.064654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.064654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.064654 (E_RNA) where: Base-Base interactions energy: -349.018 where: short stacking energy: -180.597 Base-Backbone interact. energy: -2.062 local terms energy: -192.984370 where: bonds (distance) C4'-P energy: -41.187 bonds (distance) P-C4' energy: -48.169 flat angles C4'-P-C4' energy: -41.809 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -45.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -522.888660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.888660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.888660 (E_RNA) where: Base-Base interactions energy: -340.865 where: short stacking energy: -175.876 Base-Backbone interact. energy: -0.552 local terms energy: -181.471444 where: bonds (distance) C4'-P energy: -39.573 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -39.053 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -43.399 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: 8, replica: 8 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -395.073312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.073312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.073312 (E_RNA) where: Base-Base interactions energy: -227.421 where: short stacking energy: -121.615 Base-Backbone interact. energy: -0.283 local terms energy: -167.369423 where: bonds (distance) C4'-P energy: -32.926 bonds (distance) P-C4' energy: -43.755 flat angles C4'-P-C4' energy: -48.600 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -25.097 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: 9 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -264.845656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.845656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.845656 (E_RNA) where: Base-Base interactions energy: -114.514 where: short stacking energy: -87.093 Base-Backbone interact. energy: -1.988 local terms energy: -148.344036 where: bonds (distance) C4'-P energy: -35.836 bonds (distance) P-C4' energy: -43.614 flat angles C4'-P-C4' energy: -38.165 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -3.408 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: 10, replica: 6 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -293.406848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.406848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.406848 (E_RNA) where: Base-Base interactions energy: -145.331 where: short stacking energy: -96.183 Base-Backbone interact. energy: 1.453 local terms energy: -149.528333 where: bonds (distance) C4'-P energy: -33.385 bonds (distance) P-C4' energy: -45.934 flat angles C4'-P-C4' energy: -36.464 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -15.172 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: 2 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -774.250400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.250400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.250400 (E_RNA) where: Base-Base interactions energy: -530.769 where: short stacking energy: -223.968 Base-Backbone interact. energy: -0.020 local terms energy: -243.462026 where: bonds (distance) C4'-P energy: -45.947 bonds (distance) P-C4' energy: -48.146 flat angles C4'-P-C4' energy: -50.271 flat angles P-C4'-P energy: -38.082 tors. eta vs tors. theta energy: -61.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -766.290770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.290770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.290770 (E_RNA) where: Base-Base interactions energy: -521.880 where: short stacking energy: -239.686 Base-Backbone interact. energy: -0.502 local terms energy: -243.908589 where: bonds (distance) C4'-P energy: -42.949 bonds (distance) P-C4' energy: -45.223 flat angles C4'-P-C4' energy: -53.993 flat angles P-C4'-P energy: -33.040 tors. eta vs tors. theta energy: -68.703 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: 3, replica: 5 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -711.240420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.240420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.240420 (E_RNA) where: Base-Base interactions energy: -481.740 where: short stacking energy: -217.989 Base-Backbone interact. energy: -1.121 local terms energy: -228.379059 where: bonds (distance) C4'-P energy: -36.884 bonds (distance) P-C4' energy: -44.473 flat angles C4'-P-C4' energy: -43.734 flat angles P-C4'-P energy: -30.806 tors. eta vs tors. theta energy: -72.482 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: 4, replica: 4 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -703.394575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.394575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.394575 (E_RNA) where: Base-Base interactions energy: -478.340 where: short stacking energy: -204.056 Base-Backbone interact. energy: -0.525 local terms energy: -224.529552 where: bonds (distance) C4'-P energy: -47.216 bonds (distance) P-C4' energy: -41.730 flat angles C4'-P-C4' energy: -46.668 flat angles P-C4'-P energy: -31.073 tors. eta vs tors. theta energy: -57.843 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: 5, replica: 7 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -577.971611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.971611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.971611 (E_RNA) where: Base-Base interactions energy: -375.289 where: short stacking energy: -181.308 Base-Backbone interact. energy: -1.632 local terms energy: -201.050813 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -47.775 flat angles C4'-P-C4' energy: -38.361 flat angles P-C4'-P energy: -31.064 tors. eta vs tors. theta energy: -44.802 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: 311 Temperature: 1.150000 Total energy: -531.910562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.910562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.910562 (E_RNA) where: Base-Base interactions energy: -331.940 where: short stacking energy: -168.496 Base-Backbone interact. energy: -0.321 local terms energy: -199.649469 where: bonds (distance) C4'-P energy: -43.811 bonds (distance) P-C4' energy: -38.977 flat angles C4'-P-C4' energy: -47.462 flat angles P-C4'-P energy: -29.460 tors. eta vs tors. theta energy: -39.939 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: 3 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -526.091023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.091023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.091023 (E_RNA) where: Base-Base interactions energy: -337.058 where: short stacking energy: -148.080 Base-Backbone interact. energy: -1.935 local terms energy: -187.097319 where: bonds (distance) C4'-P energy: -35.498 bonds (distance) P-C4' energy: -40.819 flat angles C4'-P-C4' energy: -40.111 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -49.418 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: 8 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -377.096100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.096100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.096100 (E_RNA) where: Base-Base interactions energy: -201.807 where: short stacking energy: -109.357 Base-Backbone interact. energy: -0.505 local terms energy: -174.783757 where: bonds (distance) C4'-P energy: -40.580 bonds (distance) P-C4' energy: -44.200 flat angles C4'-P-C4' energy: -43.245 flat angles P-C4'-P energy: -32.138 tors. eta vs tors. theta energy: -14.621 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: 9, replica: 9 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -231.400329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.400329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.400329 (E_RNA) where: Base-Base interactions energy: -114.850 where: short stacking energy: -73.597 Base-Backbone interact. energy: -2.649 local terms energy: -113.901593 where: bonds (distance) C4'-P energy: -35.628 bonds (distance) P-C4' energy: -31.920 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -18.939 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: 10, replica: 6 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -245.038596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.038596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.038596 (E_RNA) where: Base-Base interactions energy: -123.509 where: short stacking energy: -75.195 Base-Backbone interact. energy: -0.232 local terms energy: -121.297834 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -31.854 flat angles C4'-P-C4' energy: -36.539 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -0.278 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: 1, replica: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -772.397325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.397325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.397325 (E_RNA) where: Base-Base interactions energy: -527.022 where: short stacking energy: -218.738 Base-Backbone interact. energy: -1.432 local terms energy: -243.943392 where: bonds (distance) C4'-P energy: -44.424 bonds (distance) P-C4' energy: -45.203 flat angles C4'-P-C4' energy: -53.129 flat angles P-C4'-P energy: -31.704 tors. eta vs tors. theta energy: -69.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -780.364389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.364389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.364389 (E_RNA) where: Base-Base interactions energy: -527.375 where: short stacking energy: -236.073 Base-Backbone interact. energy: -0.895 local terms energy: -252.094672 where: bonds (distance) C4'-P energy: -45.424 bonds (distance) P-C4' energy: -49.547 flat angles C4'-P-C4' energy: -54.416 flat angles P-C4'-P energy: -33.192 tors. eta vs tors. theta energy: -69.515 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: 5 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -722.149148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.149148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.149148 (E_RNA) where: Base-Base interactions energy: -489.917 where: short stacking energy: -215.672 Base-Backbone interact. energy: -4.085 local terms energy: -228.147243 where: bonds (distance) C4'-P energy: -37.321 bonds (distance) P-C4' energy: -42.789 flat angles C4'-P-C4' energy: -45.347 flat angles P-C4'-P energy: -34.922 tors. eta vs tors. theta energy: -67.768 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: 4 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -723.251440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.251440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.251440 (E_RNA) where: Base-Base interactions energy: -498.202 where: short stacking energy: -228.692 Base-Backbone interact. energy: -0.969 local terms energy: -224.080782 where: bonds (distance) C4'-P energy: -37.460 bonds (distance) P-C4' energy: -50.550 flat angles C4'-P-C4' energy: -46.975 flat angles P-C4'-P energy: -29.832 tors. eta vs tors. theta energy: -59.264 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: 7 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -582.939399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.939399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.939399 (E_RNA) where: Base-Base interactions energy: -382.364 where: short stacking energy: -186.059 Base-Backbone interact. energy: -1.096 local terms energy: -199.479475 where: bonds (distance) C4'-P energy: -43.061 bonds (distance) P-C4' energy: -43.943 flat angles C4'-P-C4' energy: -44.201 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -43.763 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: 6, replica: 10 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -530.286457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.286457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.286457 (E_RNA) where: Base-Base interactions energy: -331.879 where: short stacking energy: -163.553 Base-Backbone interact. energy: -1.304 local terms energy: -197.103750 where: bonds (distance) C4'-P energy: -48.384 bonds (distance) P-C4' energy: -32.837 flat angles C4'-P-C4' energy: -42.571 flat angles P-C4'-P energy: -29.547 tors. eta vs tors. theta energy: -43.764 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: 7, replica: 3 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -533.569770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.569770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.569770 (E_RNA) where: Base-Base interactions energy: -324.456 where: short stacking energy: -166.017 Base-Backbone interact. energy: -0.442 local terms energy: -208.671043 where: bonds (distance) C4'-P energy: -43.524 bonds (distance) P-C4' energy: -45.316 flat angles C4'-P-C4' energy: -46.970 flat angles P-C4'-P energy: -31.826 tors. eta vs tors. theta energy: -41.035 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: 312 Temperature: 1.250000 Total energy: -399.386974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.386974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.386974 (E_RNA) where: Base-Base interactions energy: -222.685 where: short stacking energy: -120.241 Base-Backbone interact. energy: -0.580 local terms energy: -176.121767 where: bonds (distance) C4'-P energy: -42.068 bonds (distance) P-C4' energy: -39.882 flat angles C4'-P-C4' energy: -44.454 flat angles P-C4'-P energy: -29.123 tors. eta vs tors. theta energy: -20.595 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: 9, replica: 6 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -304.876826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.876826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.876826 (E_RNA) where: Base-Base interactions energy: -156.263 where: short stacking energy: -74.875 Base-Backbone interact. energy: -0.456 local terms energy: -148.157928 where: bonds (distance) C4'-P energy: -44.442 bonds (distance) P-C4' energy: -36.900 flat angles C4'-P-C4' energy: -37.492 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -4.353 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: 10, replica: 9 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -215.817989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.817989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.817989 (E_RNA) where: Base-Base interactions energy: -79.060 where: short stacking energy: -74.682 Base-Backbone interact. energy: -0.126 local terms energy: -136.632673 where: bonds (distance) C4'-P energy: -42.838 bonds (distance) P-C4' energy: -40.926 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -5.604 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: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -764.001036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.001036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.001036 (E_RNA) where: Base-Base interactions energy: -529.729 where: short stacking energy: -230.692 Base-Backbone interact. energy: -1.394 local terms energy: -232.877934 where: bonds (distance) C4'-P energy: -50.740 bonds (distance) P-C4' energy: -41.030 flat angles C4'-P-C4' energy: -52.070 flat angles P-C4'-P energy: -31.511 tors. eta vs tors. theta energy: -57.527 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: 2, replica: 2 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -782.563322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.563322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.563322 (E_RNA) where: Base-Base interactions energy: -540.457 where: short stacking energy: -233.886 Base-Backbone interact. energy: -0.480 local terms energy: -241.627240 where: bonds (distance) C4'-P energy: -42.066 bonds (distance) P-C4' energy: -41.985 flat angles C4'-P-C4' energy: -53.601 flat angles P-C4'-P energy: -36.349 tors. eta vs tors. theta energy: -67.627 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: 5 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -739.644246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.644246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.644246 (E_RNA) where: Base-Base interactions energy: -499.613 where: short stacking energy: -230.955 Base-Backbone interact. energy: 0.595 local terms energy: -240.625950 where: bonds (distance) C4'-P energy: -39.835 bonds (distance) P-C4' energy: -45.942 flat angles C4'-P-C4' energy: -53.639 flat angles P-C4'-P energy: -33.306 tors. eta vs tors. theta energy: -67.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -719.477473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.477473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.477473 (E_RNA) where: Base-Base interactions energy: -485.534 where: short stacking energy: -212.186 Base-Backbone interact. energy: -1.240 local terms energy: -232.703578 where: bonds (distance) C4'-P energy: -42.301 bonds (distance) P-C4' energy: -44.481 flat angles C4'-P-C4' energy: -49.708 flat angles P-C4'-P energy: -35.623 tors. eta vs tors. theta energy: -60.590 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: 5, replica: 7 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -581.326521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.326521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.326521 (E_RNA) where: Base-Base interactions energy: -392.595 where: short stacking energy: -181.397 Base-Backbone interact. energy: -1.149 local terms energy: -187.582425 where: bonds (distance) C4'-P energy: -36.956 bonds (distance) P-C4' energy: -36.400 flat angles C4'-P-C4' energy: -35.334 flat angles P-C4'-P energy: -34.023 tors. eta vs tors. theta energy: -44.869 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: 6, replica: 10 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -541.359454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.359454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.359454 (E_RNA) where: Base-Base interactions energy: -355.682 where: short stacking energy: -156.957 Base-Backbone interact. energy: -1.071 local terms energy: -184.606579 where: bonds (distance) C4'-P energy: -32.388 bonds (distance) P-C4' energy: -39.832 flat angles C4'-P-C4' energy: -45.246 flat angles P-C4'-P energy: -33.105 tors. eta vs tors. theta energy: -34.036 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: 313 Temperature: 1.200000 Total energy: -473.170072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.170072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.170072 (E_RNA) where: Base-Base interactions energy: -300.417 where: short stacking energy: -153.472 Base-Backbone interact. energy: -0.450 local terms energy: -172.302465 where: bonds (distance) C4'-P energy: -34.069 bonds (distance) P-C4' energy: -40.018 flat angles C4'-P-C4' energy: -39.065 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -33.080 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: 8 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -361.705305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.705305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.705305 (E_RNA) where: Base-Base interactions energy: -213.637 where: short stacking energy: -111.720 Base-Backbone interact. energy: -0.943 local terms energy: -147.124655 where: bonds (distance) C4'-P energy: -35.911 bonds (distance) P-C4' energy: -32.997 flat angles C4'-P-C4' energy: -38.334 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -18.670 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: 6 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -319.663028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.663028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.663028 (E_RNA) where: Base-Base interactions energy: -174.502 where: short stacking energy: -89.133 Base-Backbone interact. energy: -0.262 local terms energy: -144.898335 where: bonds (distance) C4'-P energy: -39.666 bonds (distance) P-C4' energy: -43.954 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -8.275 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: 10, replica: 9 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -230.637968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.637968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.637968 (E_RNA) where: Base-Base interactions energy: -93.967 where: short stacking energy: -91.016 Base-Backbone interact. energy: -0.774 local terms energy: -135.897082 where: bonds (distance) C4'-P energy: -35.780 bonds (distance) P-C4' energy: -39.880 flat angles C4'-P-C4' energy: -35.315 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -8.891 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: 1 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -780.427235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.427235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.427235 (E_RNA) where: Base-Base interactions energy: -528.965 where: short stacking energy: -232.437 Base-Backbone interact. energy: -0.950 local terms energy: -250.512371 where: bonds (distance) C4'-P energy: -43.335 bonds (distance) P-C4' energy: -41.822 flat angles C4'-P-C4' energy: -53.086 flat angles P-C4'-P energy: -39.970 tors. eta vs tors. theta energy: -72.298 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: 2, replica: 2 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -762.419608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.419608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.419608 (E_RNA) where: Base-Base interactions energy: -531.805 where: short stacking energy: -226.382 Base-Backbone interact. energy: -0.128 local terms energy: -230.486448 where: bonds (distance) C4'-P energy: -37.864 bonds (distance) P-C4' energy: -40.338 flat angles C4'-P-C4' energy: -49.536 flat angles P-C4'-P energy: -39.845 tors. eta vs tors. theta energy: -62.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -723.137076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.137076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.137076 (E_RNA) where: Base-Base interactions energy: -490.507 where: short stacking energy: -224.977 Base-Backbone interact. energy: -0.891 local terms energy: -231.738622 where: bonds (distance) C4'-P energy: -46.488 bonds (distance) P-C4' energy: -43.310 flat angles C4'-P-C4' energy: -43.905 flat angles P-C4'-P energy: -32.525 tors. eta vs tors. theta energy: -65.511 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: 4, replica: 5 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -721.446222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.446222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.446222 (E_RNA) where: Base-Base interactions energy: -480.606 where: short stacking energy: -223.881 Base-Backbone interact. energy: -0.311 local terms energy: -240.529217 where: bonds (distance) C4'-P energy: -43.770 bonds (distance) P-C4' energy: -43.472 flat angles C4'-P-C4' energy: -49.194 flat angles P-C4'-P energy: -31.971 tors. eta vs tors. theta energy: -72.123 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: 5, replica: 10 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -573.639382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.639382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.639382 (E_RNA) where: Base-Base interactions energy: -363.692 where: short stacking energy: -167.175 Base-Backbone interact. energy: -0.752 local terms energy: -209.194848 where: bonds (distance) C4'-P energy: -44.979 bonds (distance) P-C4' energy: -37.005 flat angles C4'-P-C4' energy: -45.223 flat angles P-C4'-P energy: -28.895 tors. eta vs tors. theta energy: -53.093 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: 6, replica: 7 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -593.952859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.952859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.952859 (E_RNA) where: Base-Base interactions energy: -393.607 where: short stacking energy: -172.689 Base-Backbone interact. energy: -0.648 local terms energy: -199.697599 where: bonds (distance) C4'-P energy: -33.690 bonds (distance) P-C4' energy: -49.566 flat angles C4'-P-C4' energy: -45.741 flat angles P-C4'-P energy: -25.560 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: 3 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -472.014102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.014102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.014102 (E_RNA) where: Base-Base interactions energy: -290.272 where: short stacking energy: -142.520 Base-Backbone interact. energy: 1.116 local terms energy: -182.858122 where: bonds (distance) C4'-P energy: -44.247 bonds (distance) P-C4' energy: -43.848 flat angles C4'-P-C4' energy: -47.596 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -29.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -413.771169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.771169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.771169 (E_RNA) where: Base-Base interactions energy: -248.166 where: short stacking energy: -141.223 Base-Backbone interact. energy: -0.286 local terms energy: -165.320006 where: bonds (distance) C4'-P energy: -40.021 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -44.442 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -30.403 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: 9, replica: 9 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -248.568074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.568074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.568074 (E_RNA) where: Base-Base interactions energy: -114.698 where: short stacking energy: -68.301 Base-Backbone interact. energy: -0.240 local terms energy: -133.629344 where: bonds (distance) C4'-P energy: -39.072 bonds (distance) P-C4' energy: -34.402 flat angles C4'-P-C4' energy: -37.034 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -0.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -270.087657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.087657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.087657 (E_RNA) where: Base-Base interactions energy: -128.904 where: short stacking energy: -75.207 Base-Backbone interact. energy: 0.621 local terms energy: -141.804887 where: bonds (distance) C4'-P energy: -44.718 bonds (distance) P-C4' energy: -44.266 flat angles C4'-P-C4' energy: -38.503 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: -3.675 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: 1 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -782.275527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.275527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.275527 (E_RNA) where: Base-Base interactions energy: -517.810 where: short stacking energy: -227.753 Base-Backbone interact. energy: -0.897 local terms energy: -263.568380 where: bonds (distance) C4'-P energy: -47.983 bonds (distance) P-C4' energy: -46.639 flat angles C4'-P-C4' energy: -56.591 flat angles P-C4'-P energy: -42.118 tors. eta vs tors. theta energy: -70.236 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: 2, replica: 2 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -777.958177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.958177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.958177 (E_RNA) where: Base-Base interactions energy: -527.436 where: short stacking energy: -244.809 Base-Backbone interact. energy: 0.336 local terms energy: -250.857440 where: bonds (distance) C4'-P energy: -41.952 bonds (distance) P-C4' energy: -48.095 flat angles C4'-P-C4' energy: -53.461 flat angles P-C4'-P energy: -33.844 tors. eta vs tors. theta energy: -73.505 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: 3, replica: 4 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -741.938487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.938487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.938487 (E_RNA) where: Base-Base interactions energy: -493.585 where: short stacking energy: -218.074 Base-Backbone interact. energy: 0.770 local terms energy: -249.123379 where: bonds (distance) C4'-P energy: -46.541 bonds (distance) P-C4' energy: -53.431 flat angles C4'-P-C4' energy: -51.630 flat angles P-C4'-P energy: -37.609 tors. eta vs tors. theta energy: -59.913 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: 4, replica: 5 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -723.410089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.410089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.410089 (E_RNA) where: Base-Base interactions energy: -495.250 where: short stacking energy: -222.457 Base-Backbone interact. energy: -0.004 local terms energy: -228.156102 where: bonds (distance) C4'-P energy: -42.256 bonds (distance) P-C4' energy: -41.587 flat angles C4'-P-C4' energy: -50.008 flat angles P-C4'-P energy: -29.474 tors. eta vs tors. theta energy: -64.832 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: 10 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -581.523116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.523116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.523116 (E_RNA) where: Base-Base interactions energy: -378.603 where: short stacking energy: -161.891 Base-Backbone interact. energy: 0.527 local terms energy: -203.446365 where: bonds (distance) C4'-P energy: -33.684 bonds (distance) P-C4' energy: -54.994 flat angles C4'-P-C4' energy: -44.563 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -42.961 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: 6, replica: 7 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -533.728345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.728345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.728345 (E_RNA) where: Base-Base interactions energy: -351.879 where: short stacking energy: -173.622 Base-Backbone interact. energy: -1.122 local terms energy: -180.726474 where: bonds (distance) C4'-P energy: -37.974 bonds (distance) P-C4' energy: -39.036 flat angles C4'-P-C4' energy: -39.881 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -40.650 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: 7, replica: 3 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -465.118581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.118581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.118581 (E_RNA) where: Base-Base interactions energy: -291.159 where: short stacking energy: -141.817 Base-Backbone interact. energy: -0.531 local terms energy: -173.429081 where: bonds (distance) C4'-P energy: -37.355 bonds (distance) P-C4' energy: -35.664 flat angles C4'-P-C4' energy: -40.705 flat angles P-C4'-P energy: -29.349 tors. eta vs tors. theta energy: -30.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -390.434330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.434330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.434330 (E_RNA) where: Base-Base interactions energy: -234.831 where: short stacking energy: -127.790 Base-Backbone interact. energy: -0.158 local terms energy: -155.444593 where: bonds (distance) C4'-P energy: -38.999 bonds (distance) P-C4' energy: -35.445 flat angles C4'-P-C4' energy: -38.205 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -27.285 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: 9, replica: 9 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -269.853494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.853494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.853494 (E_RNA) where: Base-Base interactions energy: -143.448 where: short stacking energy: -93.866 Base-Backbone interact. energy: -1.459 local terms energy: -124.946794 where: bonds (distance) C4'-P energy: -32.976 bonds (distance) P-C4' energy: -35.380 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -11.493 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: 6 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -290.661136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.661136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.661136 (E_RNA) where: Base-Base interactions energy: -148.086 where: short stacking energy: -86.209 Base-Backbone interact. energy: 0.856 local terms energy: -143.431130 where: bonds (distance) C4'-P energy: -42.410 bonds (distance) P-C4' energy: -46.210 flat angles C4'-P-C4' energy: -23.606 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -5.167 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: 1, replica: 2 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -789.697003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.697003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.697003 (E_RNA) where: Base-Base interactions energy: -536.258 where: short stacking energy: -244.825 Base-Backbone interact. energy: -1.763 local terms energy: -251.675074 where: bonds (distance) C4'-P energy: -46.488 bonds (distance) P-C4' energy: -38.603 flat angles C4'-P-C4' energy: -53.812 flat angles P-C4'-P energy: -37.490 tors. eta vs tors. theta energy: -75.283 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: 1 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -770.048768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.048768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.048768 (E_RNA) where: Base-Base interactions energy: -526.716 where: short stacking energy: -231.462 Base-Backbone interact. energy: 0.046 local terms energy: -243.378473 where: bonds (distance) C4'-P energy: -45.843 bonds (distance) P-C4' energy: -43.032 flat angles C4'-P-C4' energy: -48.489 flat angles P-C4'-P energy: -37.370 tors. eta vs tors. theta energy: -68.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -737.147559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.147559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.147559 (E_RNA) where: Base-Base interactions energy: -496.248 where: short stacking energy: -231.043 Base-Backbone interact. energy: -1.346 local terms energy: -239.553192 where: bonds (distance) C4'-P energy: -41.994 bonds (distance) P-C4' energy: -36.427 flat angles C4'-P-C4' energy: -51.760 flat angles P-C4'-P energy: -36.691 tors. eta vs tors. theta energy: -72.681 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: 4, replica: 4 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -713.358760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.358760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.358760 (E_RNA) where: Base-Base interactions energy: -486.814 where: short stacking energy: -219.640 Base-Backbone interact. energy: -1.044 local terms energy: -225.500743 where: bonds (distance) C4'-P energy: -40.205 bonds (distance) P-C4' energy: -41.944 flat angles C4'-P-C4' energy: -51.702 flat angles P-C4'-P energy: -34.900 tors. eta vs tors. theta energy: -56.750 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: 5, replica: 10 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -579.084169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.084169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.084169 (E_RNA) where: Base-Base interactions energy: -366.074 where: short stacking energy: -199.229 Base-Backbone interact. energy: 2.702 local terms energy: -215.712452 where: bonds (distance) C4'-P energy: -45.814 bonds (distance) P-C4' energy: -40.028 flat angles C4'-P-C4' energy: -48.575 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -59.167 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: 6, replica: 7 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -543.700119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.700119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.700119 (E_RNA) where: Base-Base interactions energy: -351.039 where: short stacking energy: -158.404 Base-Backbone interact. energy: -0.675 local terms energy: -191.986421 where: bonds (distance) C4'-P energy: -40.040 bonds (distance) P-C4' energy: -47.844 flat angles C4'-P-C4' energy: -38.865 flat angles P-C4'-P energy: -28.078 tors. eta vs tors. theta energy: -37.160 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: 3 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -494.488130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.488130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.488130 (E_RNA) where: Base-Base interactions energy: -310.173 where: short stacking energy: -160.856 Base-Backbone interact. energy: -0.850 local terms energy: -183.464990 where: bonds (distance) C4'-P energy: -37.965 bonds (distance) P-C4' energy: -39.920 flat angles C4'-P-C4' energy: -40.889 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -39.166 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: 8 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -400.533075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.533075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.533075 (E_RNA) where: Base-Base interactions energy: -235.465 where: short stacking energy: -134.236 Base-Backbone interact. energy: -0.750 local terms energy: -164.318444 where: bonds (distance) C4'-P energy: -42.257 bonds (distance) P-C4' energy: -34.570 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -26.493 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: 9, replica: 6 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -320.697735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.697735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.697735 (E_RNA) where: Base-Base interactions energy: -161.772 where: short stacking energy: -101.924 Base-Backbone interact. energy: 0.849 local terms energy: -159.774683 where: bonds (distance) C4'-P energy: -33.175 bonds (distance) P-C4' energy: -44.654 flat angles C4'-P-C4' energy: -37.890 flat angles P-C4'-P energy: -23.604 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: 10, replica: 9 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -265.646214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.646214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.646214 (E_RNA) where: Base-Base interactions energy: -134.350 where: short stacking energy: -74.544 Base-Backbone interact. energy: 0.631 local terms energy: -131.926589 where: bonds (distance) C4'-P energy: -33.574 bonds (distance) P-C4' energy: -41.250 flat angles C4'-P-C4' energy: -35.600 flat angles P-C4'-P energy: -26.778 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: 1, replica: 2 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -788.464879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.464879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.464879 (E_RNA) where: Base-Base interactions energy: -533.723 where: short stacking energy: -251.039 Base-Backbone interact. energy: -0.749 local terms energy: -253.993270 where: bonds (distance) C4'-P energy: -48.577 bonds (distance) P-C4' energy: -40.647 flat angles C4'-P-C4' energy: -53.831 flat angles P-C4'-P energy: -36.406 tors. eta vs tors. theta energy: -74.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -760.380185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.380185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.380185 (E_RNA) where: Base-Base interactions energy: -504.853 where: short stacking energy: -235.925 Base-Backbone interact. energy: -1.009 local terms energy: -254.518995 where: bonds (distance) C4'-P energy: -43.156 bonds (distance) P-C4' energy: -45.994 flat angles C4'-P-C4' energy: -53.000 flat angles P-C4'-P energy: -41.653 tors. eta vs tors. theta energy: -70.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -731.359251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.359251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.359251 (E_RNA) where: Base-Base interactions energy: -498.838 where: short stacking energy: -222.400 Base-Backbone interact. energy: -0.368 local terms energy: -232.153238 where: bonds (distance) C4'-P energy: -38.856 bonds (distance) P-C4' energy: -44.357 flat angles C4'-P-C4' energy: -44.875 flat angles P-C4'-P energy: -34.533 tors. eta vs tors. theta energy: -69.533 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: 4, replica: 4 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -669.424910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.424910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.424910 (E_RNA) where: Base-Base interactions energy: -454.270 where: short stacking energy: -213.098 Base-Backbone interact. energy: -0.212 local terms energy: -214.943341 where: bonds (distance) C4'-P energy: -43.065 bonds (distance) P-C4' energy: -33.152 flat angles C4'-P-C4' energy: -51.359 flat angles P-C4'-P energy: -29.719 tors. eta vs tors. theta energy: -57.648 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: 10 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -559.951470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.951470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.951470 (E_RNA) where: Base-Base interactions energy: -362.498 where: short stacking energy: -183.652 Base-Backbone interact. energy: -0.121 local terms energy: -197.332898 where: bonds (distance) C4'-P energy: -34.259 bonds (distance) P-C4' energy: -40.295 flat angles C4'-P-C4' energy: -48.416 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -48.498 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: 6, replica: 7 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -558.432111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.432111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.432111 (E_RNA) where: Base-Base interactions energy: -361.100 where: short stacking energy: -168.109 Base-Backbone interact. energy: -1.005 local terms energy: -196.326875 where: bonds (distance) C4'-P energy: -37.759 bonds (distance) P-C4' energy: -45.268 flat angles C4'-P-C4' energy: -41.742 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: -44.033 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: 7, replica: 3 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -491.717578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.717578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.717578 (E_RNA) where: Base-Base interactions energy: -298.524 where: short stacking energy: -149.358 Base-Backbone interact. energy: -3.131 local terms energy: -190.062961 where: bonds (distance) C4'-P energy: -36.944 bonds (distance) P-C4' energy: -40.762 flat angles C4'-P-C4' energy: -41.454 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -44.096 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: 8, replica: 8 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -397.039583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.039583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.039583 (E_RNA) where: Base-Base interactions energy: -220.701 where: short stacking energy: -144.276 Base-Backbone interact. energy: -1.063 local terms energy: -175.275704 where: bonds (distance) C4'-P energy: -35.101 bonds (distance) P-C4' energy: -39.304 flat angles C4'-P-C4' energy: -42.410 flat angles P-C4'-P energy: -28.668 tors. eta vs tors. theta energy: -29.792 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: 6 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -305.921770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.921770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.921770 (E_RNA) where: Base-Base interactions energy: -151.878 where: short stacking energy: -84.805 Base-Backbone interact. energy: 0.109 local terms energy: -154.152561 where: bonds (distance) C4'-P energy: -38.896 bonds (distance) P-C4' energy: -37.420 flat angles C4'-P-C4' energy: -44.008 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -13.755 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: 10, replica: 9 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -254.187417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.187417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.187417 (E_RNA) where: Base-Base interactions energy: -118.893 where: short stacking energy: -75.180 Base-Backbone interact. energy: -1.271 local terms energy: -134.022718 where: bonds (distance) C4'-P energy: -40.312 bonds (distance) P-C4' energy: -37.881 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: 0.317 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: 1, replica: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -790.630977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.630977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.630977 (E_RNA) where: Base-Base interactions energy: -541.797 where: short stacking energy: -250.393 Base-Backbone interact. energy: -1.725 local terms energy: -247.109272 where: bonds (distance) C4'-P energy: -44.546 bonds (distance) P-C4' energy: -49.701 flat angles C4'-P-C4' energy: -49.155 flat angles P-C4'-P energy: -28.033 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: 2 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -779.832204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.832204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.832204 (E_RNA) where: Base-Base interactions energy: -522.601 where: short stacking energy: -238.981 Base-Backbone interact. energy: -1.448 local terms energy: -255.783124 where: bonds (distance) C4'-P energy: -46.647 bonds (distance) P-C4' energy: -42.197 flat angles C4'-P-C4' energy: -53.049 flat angles P-C4'-P energy: -36.469 tors. eta vs tors. theta energy: -77.421 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: 318 Temperature: 1.000000 Total energy: -742.299687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.299687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.299687 (E_RNA) where: Base-Base interactions energy: -497.042 where: short stacking energy: -221.480 Base-Backbone interact. energy: -0.460 local terms energy: -244.797944 where: bonds (distance) C4'-P energy: -45.795 bonds (distance) P-C4' energy: -41.085 flat angles C4'-P-C4' energy: -52.436 flat angles P-C4'-P energy: -35.511 tors. eta vs tors. theta energy: -69.970 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: 4, replica: 4 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -703.974299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.974299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.974299 (E_RNA) where: Base-Base interactions energy: -468.152 where: short stacking energy: -212.939 Base-Backbone interact. energy: -2.814 local terms energy: -233.008195 where: bonds (distance) C4'-P energy: -46.089 bonds (distance) P-C4' energy: -40.375 flat angles C4'-P-C4' energy: -45.575 flat angles P-C4'-P energy: -37.403 tors. eta vs tors. theta energy: -63.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -573.612239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.612239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.612239 (E_RNA) where: Base-Base interactions energy: -369.934 where: short stacking energy: -179.534 Base-Backbone interact. energy: -0.600 local terms energy: -203.077641 where: bonds (distance) C4'-P energy: -44.872 bonds (distance) P-C4' energy: -37.072 flat angles C4'-P-C4' energy: -44.835 flat angles P-C4'-P energy: -30.080 tors. eta vs tors. theta energy: -46.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -545.127385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.127385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.127385 (E_RNA) where: Base-Base interactions energy: -346.065 where: short stacking energy: -165.413 Base-Backbone interact. energy: 0.119 local terms energy: -199.181369 where: bonds (distance) C4'-P energy: -35.210 bonds (distance) P-C4' energy: -46.881 flat angles C4'-P-C4' energy: -46.889 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -45.918 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: 3 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -462.363296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.363296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.363296 (E_RNA) where: Base-Base interactions energy: -273.363 where: short stacking energy: -137.586 Base-Backbone interact. energy: -1.282 local terms energy: -187.717437 where: bonds (distance) C4'-P energy: -42.009 bonds (distance) P-C4' energy: -37.959 flat angles C4'-P-C4' energy: -44.176 flat angles P-C4'-P energy: -33.746 tors. eta vs tors. theta energy: -29.827 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: 8 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -401.297445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.297445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.297445 (E_RNA) where: Base-Base interactions energy: -233.254 where: short stacking energy: -130.781 Base-Backbone interact. energy: -0.624 local terms energy: -167.419456 where: bonds (distance) C4'-P energy: -41.510 bonds (distance) P-C4' energy: -35.919 flat angles C4'-P-C4' energy: -37.185 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -29.303 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: 9, replica: 6 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -279.917441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.917441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.917441 (E_RNA) where: Base-Base interactions energy: -154.725 where: short stacking energy: -84.329 Base-Backbone interact. energy: 1.610 local terms energy: -126.802911 where: bonds (distance) C4'-P energy: -36.597 bonds (distance) P-C4' energy: -37.219 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: 1.588 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: 10, replica: 9 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -254.760362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.760362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.760362 (E_RNA) where: Base-Base interactions energy: -127.238 where: short stacking energy: -84.135 Base-Backbone interact. energy: -0.618 local terms energy: -126.904883 where: bonds (distance) C4'-P energy: -32.272 bonds (distance) P-C4' energy: -36.100 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -6.831 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: 1, replica: 5 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -793.892382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.892382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.892382 (E_RNA) where: Base-Base interactions energy: -540.922 where: short stacking energy: -252.461 Base-Backbone interact. energy: -0.299 local terms energy: -252.671275 where: bonds (distance) C4'-P energy: -43.824 bonds (distance) P-C4' energy: -51.790 flat angles C4'-P-C4' energy: -52.776 flat angles P-C4'-P energy: -33.382 tors. eta vs tors. theta energy: -70.898 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: 2, replica: 2 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -757.813750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.813750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.813750 (E_RNA) where: Base-Base interactions energy: -512.100 where: short stacking energy: -246.974 Base-Backbone interact. energy: -1.082 local terms energy: -244.631619 where: bonds (distance) C4'-P energy: -39.794 bonds (distance) P-C4' energy: -44.975 flat angles C4'-P-C4' energy: -52.766 flat angles P-C4'-P energy: -38.397 tors. eta vs tors. theta energy: -68.700 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: 1 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -740.495998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.495998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.495998 (E_RNA) where: Base-Base interactions energy: -501.646 where: short stacking energy: -233.924 Base-Backbone interact. energy: -1.169 local terms energy: -237.681675 where: bonds (distance) C4'-P energy: -46.612 bonds (distance) P-C4' energy: -45.544 flat angles C4'-P-C4' energy: -47.808 flat angles P-C4'-P energy: -31.180 tors. eta vs tors. theta energy: -66.538 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: 4 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -664.106643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.106643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.106643 (E_RNA) where: Base-Base interactions energy: -444.956 where: short stacking energy: -210.002 Base-Backbone interact. energy: -0.949 local terms energy: -218.201573 where: bonds (distance) C4'-P energy: -41.050 bonds (distance) P-C4' energy: -37.889 flat angles C4'-P-C4' energy: -45.191 flat angles P-C4'-P energy: -35.684 tors. eta vs tors. theta energy: -58.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -554.877824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.877824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.877824 (E_RNA) where: Base-Base interactions energy: -367.381 where: short stacking energy: -169.544 Base-Backbone interact. energy: 0.837 local terms energy: -188.333721 where: bonds (distance) C4'-P energy: -35.888 bonds (distance) P-C4' energy: -44.384 flat angles C4'-P-C4' energy: -43.929 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -42.225 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: 7 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -538.410854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.410854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.410854 (E_RNA) where: Base-Base interactions energy: -351.543 where: short stacking energy: -177.970 Base-Backbone interact. energy: -0.607 local terms energy: -186.261330 where: bonds (distance) C4'-P energy: -36.301 bonds (distance) P-C4' energy: -44.576 flat angles C4'-P-C4' energy: -43.706 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -37.266 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: 7, replica: 3 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -455.597446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.597446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.597446 (E_RNA) where: Base-Base interactions energy: -265.112 where: short stacking energy: -120.761 Base-Backbone interact. energy: -0.621 local terms energy: -189.864778 where: bonds (distance) C4'-P energy: -36.511 bonds (distance) P-C4' energy: -48.275 flat angles C4'-P-C4' energy: -42.819 flat angles P-C4'-P energy: -30.854 tors. eta vs tors. theta energy: -31.405 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: 8 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -392.196967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.196967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.196967 (E_RNA) where: Base-Base interactions energy: -235.218 where: short stacking energy: -131.365 Base-Backbone interact. energy: 0.154 local terms energy: -157.132770 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -49.707 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -22.177 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: 6 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -301.259788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.259788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.259788 (E_RNA) where: Base-Base interactions energy: -157.064 where: short stacking energy: -90.669 Base-Backbone interact. energy: 1.226 local terms energy: -145.422207 where: bonds (distance) C4'-P energy: -34.181 bonds (distance) P-C4' energy: -41.162 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -11.407 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: 10, replica: 9 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -271.484144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.484144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.484144 (E_RNA) where: Base-Base interactions energy: -141.434 where: short stacking energy: -90.138 Base-Backbone interact. energy: -0.097 local terms energy: -129.953475 where: bonds (distance) C4'-P energy: -31.682 bonds (distance) P-C4' energy: -47.111 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -6.316 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: 1, replica: 2 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -772.654568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.654568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.654568 (E_RNA) where: Base-Base interactions energy: -525.681 where: short stacking energy: -232.962 Base-Backbone interact. energy: -0.360 local terms energy: -246.613812 where: bonds (distance) C4'-P energy: -45.993 bonds (distance) P-C4' energy: -45.122 flat angles C4'-P-C4' energy: -53.073 flat angles P-C4'-P energy: -35.243 tors. eta vs tors. theta energy: -67.183 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: 2, replica: 5 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -756.674038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.674038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.674038 (E_RNA) where: Base-Base interactions energy: -511.201 where: short stacking energy: -231.266 Base-Backbone interact. energy: -0.707 local terms energy: -244.766761 where: bonds (distance) C4'-P energy: -47.857 bonds (distance) P-C4' energy: -47.141 flat angles C4'-P-C4' energy: -48.660 flat angles P-C4'-P energy: -31.648 tors. eta vs tors. theta energy: -69.461 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: 3, replica: 1 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -748.481666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.481666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.481666 (E_RNA) where: Base-Base interactions energy: -514.612 where: short stacking energy: -228.196 Base-Backbone interact. energy: -1.501 local terms energy: -232.368033 where: bonds (distance) C4'-P energy: -43.276 bonds (distance) P-C4' energy: -42.340 flat angles C4'-P-C4' energy: -47.213 flat angles P-C4'-P energy: -30.467 tors. eta vs tors. theta energy: -69.072 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: 4, replica: 4 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -688.852608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.852608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.852608 (E_RNA) where: Base-Base interactions energy: -464.657 where: short stacking energy: -204.215 Base-Backbone interact. energy: -2.337 local terms energy: -221.858149 where: bonds (distance) C4'-P energy: -40.497 bonds (distance) P-C4' energy: -47.516 flat angles C4'-P-C4' energy: -43.820 flat angles P-C4'-P energy: -31.508 tors. eta vs tors. theta energy: -58.516 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: 7 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -539.280027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.280027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.280027 (E_RNA) where: Base-Base interactions energy: -345.010 where: short stacking energy: -178.726 Base-Backbone interact. energy: -1.055 local terms energy: -193.214949 where: bonds (distance) C4'-P energy: -32.100 bonds (distance) P-C4' energy: -41.615 flat angles C4'-P-C4' energy: -44.347 flat angles P-C4'-P energy: -28.728 tors. eta vs tors. theta energy: -46.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -519.427198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.427198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.427198 (E_RNA) where: Base-Base interactions energy: -328.757 where: short stacking energy: -159.457 Base-Backbone interact. energy: -0.462 local terms energy: -190.207889 where: bonds (distance) C4'-P energy: -37.084 bonds (distance) P-C4' energy: -43.775 flat angles C4'-P-C4' energy: -43.421 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -44.988 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: 7, replica: 3 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -505.514215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.514215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.514215 (E_RNA) where: Base-Base interactions energy: -321.009 where: short stacking energy: -162.794 Base-Backbone interact. energy: -1.530 local terms energy: -182.975596 where: bonds (distance) C4'-P energy: -45.686 bonds (distance) P-C4' energy: -46.445 flat angles C4'-P-C4' energy: -40.830 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: -37.539 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: 8, replica: 8 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -383.404841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.404841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.404841 (E_RNA) where: Base-Base interactions energy: -238.346 where: short stacking energy: -126.304 Base-Backbone interact. energy: 3.794 local terms energy: -148.853757 where: bonds (distance) C4'-P energy: -36.149 bonds (distance) P-C4' energy: -32.421 flat angles C4'-P-C4' energy: -43.790 flat angles P-C4'-P energy: -10.806 tors. eta vs tors. theta energy: -25.688 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: 6 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -339.947685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.947685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.947685 (E_RNA) where: Base-Base interactions energy: -196.822 where: short stacking energy: -96.791 Base-Backbone interact. energy: -0.987 local terms energy: -142.138812 where: bonds (distance) C4'-P energy: -33.582 bonds (distance) P-C4' energy: -36.314 flat angles C4'-P-C4' energy: -37.940 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -15.968 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: 10, replica: 9 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -236.388386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.388386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.388386 (E_RNA) where: Base-Base interactions energy: -112.936 where: short stacking energy: -81.916 Base-Backbone interact. energy: -0.167 local terms energy: -123.285930 where: bonds (distance) C4'-P energy: -37.321 bonds (distance) P-C4' energy: -47.703 flat angles C4'-P-C4' energy: -19.330 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: 1.921 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: 1, replica: 2 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -779.348059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.348059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.348059 (E_RNA) where: Base-Base interactions energy: -529.416 where: short stacking energy: -236.880 Base-Backbone interact. energy: -1.303 local terms energy: -248.629907 where: bonds (distance) C4'-P energy: -47.287 bonds (distance) P-C4' energy: -41.495 flat angles C4'-P-C4' energy: -49.846 flat angles P-C4'-P energy: -39.222 tors. eta vs tors. theta energy: -70.780 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: 2, replica: 1 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -754.773413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.773413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.773413 (E_RNA) where: Base-Base interactions energy: -502.411 where: short stacking energy: -229.624 Base-Backbone interact. energy: -1.930 local terms energy: -250.432182 where: bonds (distance) C4'-P energy: -50.579 bonds (distance) P-C4' energy: -45.549 flat angles C4'-P-C4' energy: -50.288 flat angles P-C4'-P energy: -37.278 tors. eta vs tors. theta energy: -66.737 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: 3, replica: 5 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -723.823652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.823652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.823652 (E_RNA) where: Base-Base interactions energy: -494.860 where: short stacking energy: -227.935 Base-Backbone interact. energy: -0.650 local terms energy: -228.313720 where: bonds (distance) C4'-P energy: -47.614 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -43.285 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -64.782 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: 4 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -717.970979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.970979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.970979 (E_RNA) where: Base-Base interactions energy: -478.020 where: short stacking energy: -222.453 Base-Backbone interact. energy: -0.500 local terms energy: -239.451777 where: bonds (distance) C4'-P energy: -43.466 bonds (distance) P-C4' energy: -47.128 flat angles C4'-P-C4' energy: -51.853 flat angles P-C4'-P energy: -36.130 tors. eta vs tors. theta energy: -60.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -541.984105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.984105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.984105 (E_RNA) where: Base-Base interactions energy: -352.220 where: short stacking energy: -169.194 Base-Backbone interact. energy: -1.138 local terms energy: -188.626217 where: bonds (distance) C4'-P energy: -37.688 bonds (distance) P-C4' energy: -41.402 flat angles C4'-P-C4' energy: -43.941 flat angles P-C4'-P energy: -32.433 tors. eta vs tors. theta energy: -33.163 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: 6, replica: 10 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -568.191071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.191071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.191071 (E_RNA) where: Base-Base interactions energy: -364.482 where: short stacking energy: -178.034 Base-Backbone interact. energy: -1.539 local terms energy: -202.169453 where: bonds (distance) C4'-P energy: -38.405 bonds (distance) P-C4' energy: -47.191 flat angles C4'-P-C4' energy: -39.889 flat angles P-C4'-P energy: -24.718 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: 3 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -503.172889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.172889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.172889 (E_RNA) where: Base-Base interactions energy: -305.592 where: short stacking energy: -156.889 Base-Backbone interact. energy: -0.572 local terms energy: -197.008725 where: bonds (distance) C4'-P energy: -30.895 bonds (distance) P-C4' energy: -48.316 flat angles C4'-P-C4' energy: -47.564 flat angles P-C4'-P energy: -35.088 tors. eta vs tors. theta energy: -35.145 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: 8, replica: 8 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -395.901505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.901505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.901505 (E_RNA) where: Base-Base interactions energy: -236.424 where: short stacking energy: -112.604 Base-Backbone interact. energy: -0.264 local terms energy: -159.214160 where: bonds (distance) C4'-P energy: -40.581 bonds (distance) P-C4' energy: -45.330 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -27.016 tors. eta vs tors. theta energy: -11.840 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: 6 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -351.750508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.750508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.750508 (E_RNA) where: Base-Base interactions energy: -202.512 where: short stacking energy: -97.237 Base-Backbone interact. energy: -0.311 local terms energy: -148.927598 where: bonds (distance) C4'-P energy: -37.967 bonds (distance) P-C4' energy: -36.666 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -20.855 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: 9 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -230.004651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.004651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.004651 (E_RNA) where: Base-Base interactions energy: -111.803 where: short stacking energy: -63.230 Base-Backbone interact. energy: 1.420 local terms energy: -119.622100 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -46.915 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -7.141 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: 2 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -778.736844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.736844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.736844 (E_RNA) where: Base-Base interactions energy: -513.123 where: short stacking energy: -248.028 Base-Backbone interact. energy: -0.772 local terms energy: -264.841384 where: bonds (distance) C4'-P energy: -48.240 bonds (distance) P-C4' energy: -47.745 flat angles C4'-P-C4' energy: -57.403 flat angles P-C4'-P energy: -38.011 tors. eta vs tors. theta energy: -73.442 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: 2, replica: 1 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -759.680225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.680225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.680225 (E_RNA) where: Base-Base interactions energy: -521.680 where: short stacking energy: -237.692 Base-Backbone interact. energy: 0.124 local terms energy: -238.124141 where: bonds (distance) C4'-P energy: -35.730 bonds (distance) P-C4' energy: -42.344 flat angles C4'-P-C4' energy: -54.154 flat angles P-C4'-P energy: -31.342 tors. eta vs tors. theta energy: -74.554 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: 3, replica: 5 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -738.646519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.646519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.646519 (E_RNA) where: Base-Base interactions energy: -516.867 where: short stacking energy: -246.357 Base-Backbone interact. energy: -0.595 local terms energy: -221.184420 where: bonds (distance) C4'-P energy: -33.221 bonds (distance) P-C4' energy: -45.257 flat angles C4'-P-C4' energy: -42.886 flat angles P-C4'-P energy: -32.474 tors. eta vs tors. theta energy: -67.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -673.214153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.214153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.214153 (E_RNA) where: Base-Base interactions energy: -455.738 where: short stacking energy: -223.929 Base-Backbone interact. energy: -1.730 local terms energy: -215.746456 where: bonds (distance) C4'-P energy: -33.028 bonds (distance) P-C4' energy: -41.014 flat angles C4'-P-C4' energy: -48.926 flat angles P-C4'-P energy: -30.381 tors. eta vs tors. theta energy: -62.396 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: 10 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -550.519018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.519018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.519018 (E_RNA) where: Base-Base interactions energy: -355.214 where: short stacking energy: -171.562 Base-Backbone interact. energy: -2.587 local terms energy: -192.717354 where: bonds (distance) C4'-P energy: -34.538 bonds (distance) P-C4' energy: -47.503 flat angles C4'-P-C4' energy: -44.655 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -45.841 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: 6, replica: 7 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -538.548238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.548238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.548238 (E_RNA) where: Base-Base interactions energy: -347.784 where: short stacking energy: -174.280 Base-Backbone interact. energy: -0.554 local terms energy: -190.211052 where: bonds (distance) C4'-P energy: -37.830 bonds (distance) P-C4' energy: -43.297 flat angles C4'-P-C4' energy: -41.615 flat angles P-C4'-P energy: -31.092 tors. eta vs tors. theta energy: -36.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -516.931927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.931927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.931927 (E_RNA) where: Base-Base interactions energy: -320.390 where: short stacking energy: -165.793 Base-Backbone interact. energy: -0.852 local terms energy: -195.689465 where: bonds (distance) C4'-P energy: -42.079 bonds (distance) P-C4' energy: -42.507 flat angles C4'-P-C4' energy: -44.412 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -39.743 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: 8 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -389.420824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.420824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.420824 (E_RNA) where: Base-Base interactions energy: -233.337 where: short stacking energy: -128.671 Base-Backbone interact. energy: -0.543 local terms energy: -155.541081 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -39.635 flat angles C4'-P-C4' energy: -53.630 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -16.476 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: 9, replica: 6 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -317.442002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.442002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.442002 (E_RNA) where: Base-Base interactions energy: -167.193 where: short stacking energy: -93.003 Base-Backbone interact. energy: 0.538 local terms energy: -150.787106 where: bonds (distance) C4'-P energy: -34.848 bonds (distance) P-C4' energy: -37.747 flat angles C4'-P-C4' energy: -42.682 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -11.728 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: 10, replica: 9 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -214.078187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.078187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.078187 (E_RNA) where: Base-Base interactions energy: -67.876 where: short stacking energy: -62.030 Base-Backbone interact. energy: -0.080 local terms energy: -146.121844 where: bonds (distance) C4'-P energy: -44.384 bonds (distance) P-C4' energy: -40.195 flat angles C4'-P-C4' energy: -36.693 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -3.901 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: 1, replica: 2 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -778.215024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.215024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.215024 (E_RNA) where: Base-Base interactions energy: -535.502 where: short stacking energy: -238.110 Base-Backbone interact. energy: 0.117 local terms energy: -242.830861 where: bonds (distance) C4'-P energy: -44.233 bonds (distance) P-C4' energy: -46.902 flat angles C4'-P-C4' energy: -49.380 flat angles P-C4'-P energy: -37.397 tors. eta vs tors. theta energy: -64.919 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: 5 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -761.747521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.747521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.747521 (E_RNA) where: Base-Base interactions energy: -503.786 where: short stacking energy: -233.047 Base-Backbone interact. energy: -0.259 local terms energy: -257.702182 where: bonds (distance) C4'-P energy: -49.284 bonds (distance) P-C4' energy: -50.650 flat angles C4'-P-C4' energy: -46.201 flat angles P-C4'-P energy: -37.398 tors. eta vs tors. theta energy: -74.170 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: 1 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -749.872206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.872206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.872206 (E_RNA) where: Base-Base interactions energy: -507.895 where: short stacking energy: -223.785 Base-Backbone interact. energy: 0.108 local terms energy: -242.085509 where: bonds (distance) C4'-P energy: -42.684 bonds (distance) P-C4' energy: -47.699 flat angles C4'-P-C4' energy: -47.825 flat angles P-C4'-P energy: -35.233 tors. eta vs tors. theta energy: -68.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -674.269231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.269231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.269231 (E_RNA) where: Base-Base interactions energy: -462.955 where: short stacking energy: -225.701 Base-Backbone interact. energy: -0.369 local terms energy: -210.944416 where: bonds (distance) C4'-P energy: -37.590 bonds (distance) P-C4' energy: -36.062 flat angles C4'-P-C4' energy: -50.873 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -65.260 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: 10 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -569.640052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.640052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.640052 (E_RNA) where: Base-Base interactions energy: -371.578 where: short stacking energy: -194.282 Base-Backbone interact. energy: -0.427 local terms energy: -197.635177 where: bonds (distance) C4'-P energy: -46.506 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -44.499 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -49.934 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: 7 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -512.473765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.473765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.473765 (E_RNA) where: Base-Base interactions energy: -312.200 where: short stacking energy: -146.880 Base-Backbone interact. energy: -1.229 local terms energy: -199.044786 where: bonds (distance) C4'-P energy: -39.640 bonds (distance) P-C4' energy: -46.452 flat angles C4'-P-C4' energy: -47.172 flat angles P-C4'-P energy: -30.998 tors. eta vs tors. theta energy: -34.783 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: 3 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -511.632760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.632760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.632760 (E_RNA) where: Base-Base interactions energy: -311.403 where: short stacking energy: -158.665 Base-Backbone interact. energy: -0.601 local terms energy: -199.629604 where: bonds (distance) C4'-P energy: -38.439 bonds (distance) P-C4' energy: -45.638 flat angles C4'-P-C4' energy: -44.260 flat angles P-C4'-P energy: -35.803 tors. eta vs tors. theta energy: -35.490 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: 8, replica: 8 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -409.969017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.969017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.969017 (E_RNA) where: Base-Base interactions energy: -237.517 where: short stacking energy: -111.469 Base-Backbone interact. energy: -0.768 local terms energy: -171.683489 where: bonds (distance) C4'-P energy: -40.187 bonds (distance) P-C4' energy: -49.981 flat angles C4'-P-C4' energy: -39.568 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -24.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -379.799902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.799902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.799902 (E_RNA) where: Base-Base interactions energy: -226.418 where: short stacking energy: -116.365 Base-Backbone interact. energy: -1.301 local terms energy: -152.080669 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -38.651 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -29.312 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: 10, replica: 9 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -204.733604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.733604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.733604 (E_RNA) where: Base-Base interactions energy: -76.149 where: short stacking energy: -61.141 Base-Backbone interact. energy: 2.752 local terms energy: -131.336919 where: bonds (distance) C4'-P energy: -34.838 bonds (distance) P-C4' energy: -44.648 flat angles C4'-P-C4' energy: -22.091 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -4.793 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: 1, replica: 2 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -803.312112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.312112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.312112 (E_RNA) where: Base-Base interactions energy: -554.253 where: short stacking energy: -254.872 Base-Backbone interact. energy: -0.150 local terms energy: -248.909350 where: bonds (distance) C4'-P energy: -41.633 bonds (distance) P-C4' energy: -48.472 flat angles C4'-P-C4' energy: -51.876 flat angles P-C4'-P energy: -34.782 tors. eta vs tors. theta energy: -72.146 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: 5 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -761.499374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.499374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.499374 (E_RNA) where: Base-Base interactions energy: -518.725 where: short stacking energy: -234.060 Base-Backbone interact. energy: -0.840 local terms energy: -241.934838 where: bonds (distance) C4'-P energy: -37.935 bonds (distance) P-C4' energy: -43.569 flat angles C4'-P-C4' energy: -54.711 flat angles P-C4'-P energy: -32.008 tors. eta vs tors. theta energy: -73.711 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: 324 Temperature: 1.000000 Total energy: -740.616622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.616622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.616622 (E_RNA) where: Base-Base interactions energy: -498.354 where: short stacking energy: -228.540 Base-Backbone interact. energy: 0.471 local terms energy: -242.734026 where: bonds (distance) C4'-P energy: -48.828 bonds (distance) P-C4' energy: -42.388 flat angles C4'-P-C4' energy: -50.624 flat angles P-C4'-P energy: -31.077 tors. eta vs tors. theta energy: -69.818 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: 4, replica: 4 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -705.852468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.852468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.852468 (E_RNA) where: Base-Base interactions energy: -476.106 where: short stacking energy: -205.442 Base-Backbone interact. energy: -0.258 local terms energy: -229.488111 where: bonds (distance) C4'-P energy: -42.875 bonds (distance) P-C4' energy: -48.572 flat angles C4'-P-C4' energy: -45.960 flat angles P-C4'-P energy: -32.020 tors. eta vs tors. theta energy: -60.061 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: 10 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -582.342756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.342756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.342756 (E_RNA) where: Base-Base interactions energy: -369.339 where: short stacking energy: -185.678 Base-Backbone interact. energy: -0.618 local terms energy: -212.385919 where: bonds (distance) C4'-P energy: -39.846 bonds (distance) P-C4' energy: -41.208 flat angles C4'-P-C4' energy: -50.754 flat angles P-C4'-P energy: -30.987 tors. eta vs tors. theta energy: -49.591 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: 7 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -497.825145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.825145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.825145 (E_RNA) where: Base-Base interactions energy: -304.982 where: short stacking energy: -150.762 Base-Backbone interact. energy: -1.169 local terms energy: -191.673911 where: bonds (distance) C4'-P energy: -40.753 bonds (distance) P-C4' energy: -41.499 flat angles C4'-P-C4' energy: -41.195 flat angles P-C4'-P energy: -31.735 tors. eta vs tors. theta energy: -36.492 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: 3 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -513.850597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.850597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.850597 (E_RNA) where: Base-Base interactions energy: -323.560 where: short stacking energy: -146.757 Base-Backbone interact. energy: 2.537 local terms energy: -192.828497 where: bonds (distance) C4'-P energy: -36.089 bonds (distance) P-C4' energy: -42.683 flat angles C4'-P-C4' energy: -44.900 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -43.450 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: 324 Temperature: 1.250000 Total energy: -410.520030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.520030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.520030 (E_RNA) where: Base-Base interactions energy: -241.286 where: short stacking energy: -123.123 Base-Backbone interact. energy: -0.290 local terms energy: -168.944814 where: bonds (distance) C4'-P energy: -40.999 bonds (distance) P-C4' energy: -40.843 flat angles C4'-P-C4' energy: -41.110 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -23.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -352.960480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.960480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.960480 (E_RNA) where: Base-Base interactions energy: -191.718 where: short stacking energy: -97.317 Base-Backbone interact. energy: -1.605 local terms energy: -159.637613 where: bonds (distance) C4'-P energy: -36.498 bonds (distance) P-C4' energy: -51.611 flat angles C4'-P-C4' energy: -41.940 flat angles P-C4'-P energy: -10.715 tors. eta vs tors. theta energy: -18.875 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: 9 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -199.551246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.551246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.551246 (E_RNA) where: Base-Base interactions energy: -67.367 where: short stacking energy: -61.988 Base-Backbone interact. energy: -0.981 local terms energy: -131.203295 where: bonds (distance) C4'-P energy: -35.763 bonds (distance) P-C4' energy: -40.562 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -3.882 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: 1, replica: 2 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -802.606506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.606506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.606506 (E_RNA) where: Base-Base interactions energy: -552.117 where: short stacking energy: -254.156 Base-Backbone interact. energy: -0.166 local terms energy: -250.323122 where: bonds (distance) C4'-P energy: -43.592 bonds (distance) P-C4' energy: -43.733 flat angles C4'-P-C4' energy: -50.564 flat angles P-C4'-P energy: -35.532 tors. eta vs tors. theta energy: -76.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -776.335108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.335108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.335108 (E_RNA) where: Base-Base interactions energy: -535.793 where: short stacking energy: -236.613 Base-Backbone interact. energy: -1.318 local terms energy: -239.224608 where: bonds (distance) C4'-P energy: -43.366 bonds (distance) P-C4' energy: -41.065 flat angles C4'-P-C4' energy: -51.294 flat angles P-C4'-P energy: -31.621 tors. eta vs tors. theta energy: -71.878 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: 1 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -735.191246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.191246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.191246 (E_RNA) where: Base-Base interactions energy: -506.659 where: short stacking energy: -227.407 Base-Backbone interact. energy: -0.756 local terms energy: -227.775862 where: bonds (distance) C4'-P energy: -45.093 bonds (distance) P-C4' energy: -38.310 flat angles C4'-P-C4' energy: -47.472 flat angles P-C4'-P energy: -30.293 tors. eta vs tors. theta energy: -66.608 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: 4, replica: 4 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -703.074423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.074423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.074423 (E_RNA) where: Base-Base interactions energy: -479.027 where: short stacking energy: -217.593 Base-Backbone interact. energy: -1.210 local terms energy: -222.837507 where: bonds (distance) C4'-P energy: -36.265 bonds (distance) P-C4' energy: -48.642 flat angles C4'-P-C4' energy: -49.224 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -66.685 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: 5, replica: 10 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -567.072710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.072710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.072710 (E_RNA) where: Base-Base interactions energy: -364.441 where: short stacking energy: -181.110 Base-Backbone interact. energy: 0.718 local terms energy: -203.349493 where: bonds (distance) C4'-P energy: -35.934 bonds (distance) P-C4' energy: -40.699 flat angles C4'-P-C4' energy: -49.563 flat angles P-C4'-P energy: -27.808 tors. eta vs tors. theta energy: -49.346 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: 6, replica: 3 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -584.250543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.250543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.250543 (E_RNA) where: Base-Base interactions energy: -384.137 where: short stacking energy: -171.936 Base-Backbone interact. energy: 0.894 local terms energy: -201.007286 where: bonds (distance) C4'-P energy: -40.175 bonds (distance) P-C4' energy: -41.531 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -37.177 tors. eta vs tors. theta energy: -48.447 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: 7, replica: 7 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -509.619979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.619979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.619979 (E_RNA) where: Base-Base interactions energy: -321.965 where: short stacking energy: -166.409 Base-Backbone interact. energy: -2.386 local terms energy: -185.269708 where: bonds (distance) C4'-P energy: -41.596 bonds (distance) P-C4' energy: -37.367 flat angles C4'-P-C4' energy: -37.162 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -42.636 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: 8, replica: 8 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -382.512869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.512869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.512869 (E_RNA) where: Base-Base interactions energy: -221.231 where: short stacking energy: -125.775 Base-Backbone interact. energy: -0.404 local terms energy: -160.878034 where: bonds (distance) C4'-P energy: -29.872 bonds (distance) P-C4' energy: -34.523 flat angles C4'-P-C4' energy: -37.229 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -33.533 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: 6 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -342.465199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.465199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.465199 (E_RNA) where: Base-Base interactions energy: -193.513 where: short stacking energy: -101.756 Base-Backbone interact. energy: -0.215 local terms energy: -148.737813 where: bonds (distance) C4'-P energy: -48.889 bonds (distance) P-C4' energy: -40.330 flat angles C4'-P-C4' energy: -46.600 flat angles P-C4'-P energy: -2.567 tors. eta vs tors. theta energy: -10.352 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: 10, replica: 9 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -220.243970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.243970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.243970 (E_RNA) where: Base-Base interactions energy: -94.153 where: short stacking energy: -75.505 Base-Backbone interact. energy: -0.065 local terms energy: -126.026054 where: bonds (distance) C4'-P energy: -34.443 bonds (distance) P-C4' energy: -35.642 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -0.839 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: 1, replica: 2 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -805.933533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.933533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.933533 (E_RNA) where: Base-Base interactions energy: -555.562 where: short stacking energy: -255.752 Base-Backbone interact. energy: -1.544 local terms energy: -248.827942 where: bonds (distance) C4'-P energy: -45.995 bonds (distance) P-C4' energy: -49.955 flat angles C4'-P-C4' energy: -48.660 flat angles P-C4'-P energy: -34.562 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: 2, replica: 5 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -743.794762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.794762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.794762 (E_RNA) where: Base-Base interactions energy: -499.631 where: short stacking energy: -227.446 Base-Backbone interact. energy: -0.090 local terms energy: -244.074153 where: bonds (distance) C4'-P energy: -45.804 bonds (distance) P-C4' energy: -40.281 flat angles C4'-P-C4' energy: -55.077 flat angles P-C4'-P energy: -36.464 tors. eta vs tors. theta energy: -66.448 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: 4 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -738.443448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.443448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.443448 (E_RNA) where: Base-Base interactions energy: -500.888 where: short stacking energy: -235.157 Base-Backbone interact. energy: -1.491 local terms energy: -236.065208 where: bonds (distance) C4'-P energy: -38.138 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -49.984 flat angles P-C4'-P energy: -28.631 tors. eta vs tors. theta energy: -71.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -732.156962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.156962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.156962 (E_RNA) where: Base-Base interactions energy: -492.938 where: short stacking energy: -232.720 Base-Backbone interact. energy: -0.282 local terms energy: -238.936865 where: bonds (distance) C4'-P energy: -36.844 bonds (distance) P-C4' energy: -45.126 flat angles C4'-P-C4' energy: -50.231 flat angles P-C4'-P energy: -37.902 tors. eta vs tors. theta energy: -68.834 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: 5, replica: 3 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -628.878213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.878213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.878213 (E_RNA) where: Base-Base interactions energy: -399.715 where: short stacking energy: -195.992 Base-Backbone interact. energy: -1.978 local terms energy: -227.185160 where: bonds (distance) C4'-P energy: -38.853 bonds (distance) P-C4' energy: -42.821 flat angles C4'-P-C4' energy: -47.670 flat angles P-C4'-P energy: -31.146 tors. eta vs tors. theta energy: -66.695 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: 326 Temperature: 1.150000 Total energy: -567.215384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.215384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.215384 (E_RNA) where: Base-Base interactions energy: -374.388 where: short stacking energy: -173.253 Base-Backbone interact. energy: 0.881 local terms energy: -193.707694 where: bonds (distance) C4'-P energy: -39.293 bonds (distance) P-C4' energy: -42.323 flat angles C4'-P-C4' energy: -47.323 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -39.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -518.761836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.761836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.761836 (E_RNA) where: Base-Base interactions energy: -323.007 where: short stacking energy: -152.693 Base-Backbone interact. energy: -0.963 local terms energy: -194.791874 where: bonds (distance) C4'-P energy: -51.735 bonds (distance) P-C4' energy: -40.177 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -28.059 tors. eta vs tors. theta energy: -40.604 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: 326 Temperature: 1.250000 Total energy: -438.892230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.892230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.892230 (E_RNA) where: Base-Base interactions energy: -276.242 where: short stacking energy: -134.969 Base-Backbone interact. energy: -1.125 local terms energy: -161.525262 where: bonds (distance) C4'-P energy: -35.445 bonds (distance) P-C4' energy: -43.130 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -30.900 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: 9, replica: 6 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -354.074333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.074333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.074333 (E_RNA) where: Base-Base interactions energy: -217.581 where: short stacking energy: -119.679 Base-Backbone interact. energy: -1.598 local terms energy: -134.895520 where: bonds (distance) C4'-P energy: -38.301 bonds (distance) P-C4' energy: -39.286 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -9.746 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: 10, replica: 9 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -226.440072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.440072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.440072 (E_RNA) where: Base-Base interactions energy: -91.017 where: short stacking energy: -77.167 Base-Backbone interact. energy: -1.261 local terms energy: -134.161488 where: bonds (distance) C4'-P energy: -35.877 bonds (distance) P-C4' energy: -47.583 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -4.299 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: 1, replica: 2 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -791.738560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.738560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.738560 (E_RNA) where: Base-Base interactions energy: -540.167 where: short stacking energy: -239.993 Base-Backbone interact. energy: -0.294 local terms energy: -251.277397 where: bonds (distance) C4'-P energy: -41.601 bonds (distance) P-C4' energy: -45.624 flat angles C4'-P-C4' energy: -50.958 flat angles P-C4'-P energy: -37.798 tors. eta vs tors. theta energy: -75.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -750.734467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.734467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.734467 (E_RNA) where: Base-Base interactions energy: -488.474 where: short stacking energy: -257.650 Base-Backbone interact. energy: -1.119 local terms energy: -261.141473 where: bonds (distance) C4'-P energy: -47.960 bonds (distance) P-C4' energy: -48.380 flat angles C4'-P-C4' energy: -49.736 flat angles P-C4'-P energy: -37.181 tors. eta vs tors. theta energy: -77.884 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: 327 Temperature: 1.000000 Total energy: -736.578795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.578795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.578795 (E_RNA) where: Base-Base interactions energy: -498.642 where: short stacking energy: -221.078 Base-Backbone interact. energy: -0.416 local terms energy: -237.521145 where: bonds (distance) C4'-P energy: -48.187 bonds (distance) P-C4' energy: -33.728 flat angles C4'-P-C4' energy: -51.436 flat angles P-C4'-P energy: -34.765 tors. eta vs tors. theta energy: -69.405 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: 4, replica: 1 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -704.001319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.001319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.001319 (E_RNA) where: Base-Base interactions energy: -499.422 where: short stacking energy: -227.993 Base-Backbone interact. energy: 1.715 local terms energy: -206.293454 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -33.963 flat angles C4'-P-C4' energy: -44.482 flat angles P-C4'-P energy: -33.682 tors. eta vs tors. theta energy: -66.126 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: 3 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -606.260791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.260791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.260791 (E_RNA) where: Base-Base interactions energy: -401.265 where: short stacking energy: -191.930 Base-Backbone interact. energy: -1.233 local terms energy: -203.762867 where: bonds (distance) C4'-P energy: -46.528 bonds (distance) P-C4' energy: -37.885 flat angles C4'-P-C4' energy: -45.083 flat angles P-C4'-P energy: -27.053 tors. eta vs tors. theta energy: -47.213 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: 6, replica: 7 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -492.800277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.800277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.800277 (E_RNA) where: Base-Base interactions energy: -298.173 where: short stacking energy: -153.955 Base-Backbone interact. energy: -0.414 local terms energy: -194.213462 where: bonds (distance) C4'-P energy: -49.422 bonds (distance) P-C4' energy: -41.611 flat angles C4'-P-C4' energy: -42.248 flat angles P-C4'-P energy: -27.621 tors. eta vs tors. theta energy: -33.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -539.167245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.167245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.167245 (E_RNA) where: Base-Base interactions energy: -337.354 where: short stacking energy: -165.124 Base-Backbone interact. energy: -0.102 local terms energy: -201.711364 where: bonds (distance) C4'-P energy: -34.149 bonds (distance) P-C4' energy: -46.234 flat angles C4'-P-C4' energy: -48.292 flat angles P-C4'-P energy: -31.966 tors. eta vs tors. theta energy: -41.071 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: 8, replica: 6 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -367.493597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.493597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.493597 (E_RNA) where: Base-Base interactions energy: -204.161 where: short stacking energy: -115.560 Base-Backbone interact. energy: -0.346 local terms energy: -162.986436 where: bonds (distance) C4'-P energy: -42.142 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -42.735 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -25.318 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: 9, replica: 8 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -389.977790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.977790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.977790 (E_RNA) where: Base-Base interactions energy: -224.737 where: short stacking energy: -124.108 Base-Backbone interact. energy: -0.909 local terms energy: -164.332147 where: bonds (distance) C4'-P energy: -44.606 bonds (distance) P-C4' energy: -32.490 flat angles C4'-P-C4' energy: -37.614 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -26.107 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: 9 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -205.548095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.548095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.548095 (E_RNA) where: Base-Base interactions energy: -78.051 where: short stacking energy: -76.524 Base-Backbone interact. energy: 1.809 local terms energy: -129.305480 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -50.373 flat angles C4'-P-C4' energy: -41.934 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: 6.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -801.646057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.646057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.646057 (E_RNA) where: Base-Base interactions energy: -547.596 where: short stacking energy: -242.601 Base-Backbone interact. energy: -0.526 local terms energy: -253.523895 where: bonds (distance) C4'-P energy: -47.447 bonds (distance) P-C4' energy: -44.875 flat angles C4'-P-C4' energy: -52.870 flat angles P-C4'-P energy: -32.594 tors. eta vs tors. theta energy: -75.737 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: 4 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -742.084179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.084179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.084179 (E_RNA) where: Base-Base interactions energy: -494.320 where: short stacking energy: -239.800 Base-Backbone interact. energy: -0.006 local terms energy: -247.757786 where: bonds (distance) C4'-P energy: -42.189 bonds (distance) P-C4' energy: -47.825 flat angles C4'-P-C4' energy: -49.556 flat angles P-C4'-P energy: -36.160 tors. eta vs tors. theta energy: -72.027 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: 1 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -721.502145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.502145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.502145 (E_RNA) where: Base-Base interactions energy: -493.261 where: short stacking energy: -222.513 Base-Backbone interact. energy: -0.264 local terms energy: -227.977045 where: bonds (distance) C4'-P energy: -42.168 bonds (distance) P-C4' energy: -42.449 flat angles C4'-P-C4' energy: -53.907 flat angles P-C4'-P energy: -32.338 tors. eta vs tors. theta energy: -57.115 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: 4, replica: 5 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -713.049533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.049533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.049533 (E_RNA) where: Base-Base interactions energy: -489.744 where: short stacking energy: -218.580 Base-Backbone interact. energy: -0.421 local terms energy: -222.884322 where: bonds (distance) C4'-P energy: -33.625 bonds (distance) P-C4' energy: -42.544 flat angles C4'-P-C4' energy: -45.788 flat angles P-C4'-P energy: -37.030 tors. eta vs tors. theta energy: -63.898 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: 5, replica: 3 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -607.738761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.738761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.738761 (E_RNA) where: Base-Base interactions energy: -391.334 where: short stacking energy: -190.631 Base-Backbone interact. energy: 0.993 local terms energy: -217.398053 where: bonds (distance) C4'-P energy: -49.626 bonds (distance) P-C4' energy: -40.591 flat angles C4'-P-C4' energy: -46.244 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -55.362 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: 6, replica: 7 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -535.792431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.792431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.792431 (E_RNA) where: Base-Base interactions energy: -340.189 where: short stacking energy: -164.365 Base-Backbone interact. energy: -0.786 local terms energy: -194.818024 where: bonds (distance) C4'-P energy: -43.341 bonds (distance) P-C4' energy: -33.608 flat angles C4'-P-C4' energy: -47.201 flat angles P-C4'-P energy: -29.160 tors. eta vs tors. theta energy: -41.508 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: 10 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -544.592854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.592854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.592854 (E_RNA) where: Base-Base interactions energy: -356.545 where: short stacking energy: -188.227 Base-Backbone interact. energy: -0.013 local terms energy: -188.034538 where: bonds (distance) C4'-P energy: -40.302 bonds (distance) P-C4' energy: -32.887 flat angles C4'-P-C4' energy: -44.861 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -44.881 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: 6 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -347.978566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.978566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.978566 (E_RNA) where: Base-Base interactions energy: -194.325 where: short stacking energy: -105.313 Base-Backbone interact. energy: -1.902 local terms energy: -151.751754 where: bonds (distance) C4'-P energy: -45.142 bonds (distance) P-C4' energy: -40.161 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -11.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -297.232560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.232560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.232560 (E_RNA) where: Base-Base interactions energy: -163.897 where: short stacking energy: -89.513 Base-Backbone interact. energy: 1.013 local terms energy: -134.348393 where: bonds (distance) C4'-P energy: -31.574 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -37.027 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -10.678 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: 9 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -218.497946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.497946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.497946 (E_RNA) where: Base-Base interactions energy: -86.919 where: short stacking energy: -80.380 Base-Backbone interact. energy: -1.802 local terms energy: -129.777093 where: bonds (distance) C4'-P energy: -33.460 bonds (distance) P-C4' energy: -44.619 flat angles C4'-P-C4' energy: -38.230 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: 5.272 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: 2 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -816.542811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.542811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.542811 (E_RNA) where: Base-Base interactions energy: -553.991 where: short stacking energy: -238.755 Base-Backbone interact. energy: -0.481 local terms energy: -262.070549 where: bonds (distance) C4'-P energy: -46.657 bonds (distance) P-C4' energy: -48.031 flat angles C4'-P-C4' energy: -55.479 flat angles P-C4'-P energy: -36.573 tors. eta vs tors. theta energy: -75.331 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: 2, replica: 4 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -734.035167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.035167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.035167 (E_RNA) where: Base-Base interactions energy: -471.944 where: short stacking energy: -242.206 Base-Backbone interact. energy: -2.386 local terms energy: -259.705102 where: bonds (distance) C4'-P energy: -46.695 bonds (distance) P-C4' energy: -47.778 flat angles C4'-P-C4' energy: -56.437 flat angles P-C4'-P energy: -35.868 tors. eta vs tors. theta energy: -72.927 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: 1 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -712.829230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.829230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.829230 (E_RNA) where: Base-Base interactions energy: -482.836 where: short stacking energy: -206.068 Base-Backbone interact. energy: -0.346 local terms energy: -229.646752 where: bonds (distance) C4'-P energy: -39.624 bonds (distance) P-C4' energy: -51.548 flat angles C4'-P-C4' energy: -52.765 flat angles P-C4'-P energy: -30.476 tors. eta vs tors. theta energy: -55.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -727.383501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.383501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.383501 (E_RNA) where: Base-Base interactions energy: -486.812 where: short stacking energy: -220.142 Base-Backbone interact. energy: -1.083 local terms energy: -239.488987 where: bonds (distance) C4'-P energy: -42.883 bonds (distance) P-C4' energy: -42.712 flat angles C4'-P-C4' energy: -45.921 flat angles P-C4'-P energy: -34.471 tors. eta vs tors. theta energy: -73.502 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: 5, replica: 3 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -622.634372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.634372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.634372 (E_RNA) where: Base-Base interactions energy: -415.016 where: short stacking energy: -194.619 Base-Backbone interact. energy: -1.972 local terms energy: -205.645567 where: bonds (distance) C4'-P energy: -32.280 bonds (distance) P-C4' energy: -42.152 flat angles C4'-P-C4' energy: -43.446 flat angles P-C4'-P energy: -33.115 tors. eta vs tors. theta energy: -54.653 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: 10 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -580.473983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.473983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.473983 (E_RNA) where: Base-Base interactions energy: -360.665 where: short stacking energy: -190.466 Base-Backbone interact. energy: -0.443 local terms energy: -219.366046 where: bonds (distance) C4'-P energy: -42.172 bonds (distance) P-C4' energy: -46.587 flat angles C4'-P-C4' energy: -50.339 flat angles P-C4'-P energy: -32.133 tors. eta vs tors. theta energy: -48.135 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: 7 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -512.460750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.460750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.460750 (E_RNA) where: Base-Base interactions energy: -325.095 where: short stacking energy: -169.720 Base-Backbone interact. energy: 1.111 local terms energy: -188.476651 where: bonds (distance) C4'-P energy: -44.758 bonds (distance) P-C4' energy: -39.490 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -31.231 tors. eta vs tors. theta energy: -39.251 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: 8, replica: 6 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -350.176970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.176970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.176970 (E_RNA) where: Base-Base interactions energy: -197.036 where: short stacking energy: -109.721 Base-Backbone interact. energy: -0.523 local terms energy: -152.618065 where: bonds (distance) C4'-P energy: -41.436 bonds (distance) P-C4' energy: -35.392 flat angles C4'-P-C4' energy: -39.411 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -14.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -287.555311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.555311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.555311 (E_RNA) where: Base-Base interactions energy: -148.101 where: short stacking energy: -104.703 Base-Backbone interact. energy: -0.676 local terms energy: -138.778350 where: bonds (distance) C4'-P energy: -39.295 bonds (distance) P-C4' energy: -35.897 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -13.231 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: 10, replica: 9 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -202.127145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.127145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.127145 (E_RNA) where: Base-Base interactions energy: -90.359 where: short stacking energy: -68.786 Base-Backbone interact. energy: 0.313 local terms energy: -112.081236 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: 1.006 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: 2 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -801.597961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.597961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.597961 (E_RNA) where: Base-Base interactions energy: -560.321 where: short stacking energy: -252.504 Base-Backbone interact. energy: -0.729 local terms energy: -240.548135 where: bonds (distance) C4'-P energy: -43.794 bonds (distance) P-C4' energy: -38.578 flat angles C4'-P-C4' energy: -51.553 flat angles P-C4'-P energy: -31.342 tors. eta vs tors. theta energy: -75.281 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: 4 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -728.545044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.545044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.545044 (E_RNA) where: Base-Base interactions energy: -485.018 where: short stacking energy: -245.142 Base-Backbone interact. energy: -0.827 local terms energy: -242.700131 where: bonds (distance) C4'-P energy: -42.377 bonds (distance) P-C4' energy: -40.204 flat angles C4'-P-C4' energy: -52.876 flat angles P-C4'-P energy: -36.698 tors. eta vs tors. theta energy: -70.545 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: 5 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -773.676204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.676204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.676204 (E_RNA) where: Base-Base interactions energy: -525.837 where: short stacking energy: -244.075 Base-Backbone interact. energy: -0.832 local terms energy: -247.006811 where: bonds (distance) C4'-P energy: -47.138 bonds (distance) P-C4' energy: -40.561 flat angles C4'-P-C4' energy: -52.536 flat angles P-C4'-P energy: -29.125 tors. eta vs tors. theta energy: -77.648 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: 1 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -678.557726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.557726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.557726 (E_RNA) where: Base-Base interactions energy: -466.240 where: short stacking energy: -212.701 Base-Backbone interact. energy: -1.595 local terms energy: -210.723137 where: bonds (distance) C4'-P energy: -32.978 bonds (distance) P-C4' energy: -43.247 flat angles C4'-P-C4' energy: -48.356 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -59.043 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: 5, replica: 3 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -617.824558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.824558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.824558 (E_RNA) where: Base-Base interactions energy: -407.162 where: short stacking energy: -191.918 Base-Backbone interact. energy: 2.420 local terms energy: -213.082107 where: bonds (distance) C4'-P energy: -37.472 bonds (distance) P-C4' energy: -43.425 flat angles C4'-P-C4' energy: -43.536 flat angles P-C4'-P energy: -32.607 tors. eta vs tors. theta energy: -56.043 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: 6, replica: 10 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -574.553547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.553547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.553547 (E_RNA) where: Base-Base interactions energy: -357.720 where: short stacking energy: -195.420 Base-Backbone interact. energy: 0.005 local terms energy: -216.838061 where: bonds (distance) C4'-P energy: -39.965 bonds (distance) P-C4' energy: -50.185 flat angles C4'-P-C4' energy: -48.840 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -52.191 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: 7, replica: 7 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -470.437825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.437825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.437825 (E_RNA) where: Base-Base interactions energy: -290.154 where: short stacking energy: -152.627 Base-Backbone interact. energy: 0.745 local terms energy: -181.028405 where: bonds (distance) C4'-P energy: -39.082 bonds (distance) P-C4' energy: -40.376 flat angles C4'-P-C4' energy: -44.949 flat angles P-C4'-P energy: -28.227 tors. eta vs tors. theta energy: -28.393 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: 6 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -316.108675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.108675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.108675 (E_RNA) where: Base-Base interactions energy: -169.971 where: short stacking energy: -100.670 Base-Backbone interact. energy: 1.366 local terms energy: -147.503312 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -44.474 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -33.918 tors. eta vs tors. theta energy: -11.398 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: 9 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -242.140275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.140275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.140275 (E_RNA) where: Base-Base interactions energy: -93.656 where: short stacking energy: -78.317 Base-Backbone interact. energy: -0.221 local terms energy: -148.262926 where: bonds (distance) C4'-P energy: -49.175 bonds (distance) P-C4' energy: -31.469 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -28.968 tors. eta vs tors. theta energy: -3.924 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: 10, replica: 8 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -283.198002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.198002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.198002 (E_RNA) where: Base-Base interactions energy: -145.374 where: short stacking energy: -81.828 Base-Backbone interact. energy: -0.738 local terms energy: -137.086098 where: bonds (distance) C4'-P energy: -36.398 bonds (distance) P-C4' energy: -40.261 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -10.050 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: 2 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -806.209851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.209851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.209851 (E_RNA) where: Base-Base interactions energy: -551.000 where: short stacking energy: -239.855 Base-Backbone interact. energy: -0.681 local terms energy: -254.528813 where: bonds (distance) C4'-P energy: -46.281 bonds (distance) P-C4' energy: -52.036 flat angles C4'-P-C4' energy: -46.895 flat angles P-C4'-P energy: -35.772 tors. eta vs tors. theta energy: -73.544 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: 5 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -777.310142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.310142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.310142 (E_RNA) where: Base-Base interactions energy: -539.200 where: short stacking energy: -234.661 Base-Backbone interact. energy: -0.221 local terms energy: -237.889351 where: bonds (distance) C4'-P energy: -39.307 bonds (distance) P-C4' energy: -41.241 flat angles C4'-P-C4' energy: -50.379 flat angles P-C4'-P energy: -33.241 tors. eta vs tors. theta energy: -73.721 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: 3, replica: 4 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -722.801222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.801222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.801222 (E_RNA) where: Base-Base interactions energy: -478.729 where: short stacking energy: -235.190 Base-Backbone interact. energy: -1.406 local terms energy: -242.666862 where: bonds (distance) C4'-P energy: -43.629 bonds (distance) P-C4' energy: -44.500 flat angles C4'-P-C4' energy: -50.903 flat angles P-C4'-P energy: -35.082 tors. eta vs tors. theta energy: -68.552 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: 4, replica: 1 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -693.840335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.840335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.840335 (E_RNA) where: Base-Base interactions energy: -467.616 where: short stacking energy: -201.442 Base-Backbone interact. energy: -0.404 local terms energy: -225.820757 where: bonds (distance) C4'-P energy: -44.259 bonds (distance) P-C4' energy: -43.246 flat angles C4'-P-C4' energy: -45.979 flat angles P-C4'-P energy: -32.075 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: 3 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -600.069213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.069213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.069213 (E_RNA) where: Base-Base interactions energy: -393.412 where: short stacking energy: -186.318 Base-Backbone interact. energy: -0.095 local terms energy: -206.561704 where: bonds (distance) C4'-P energy: -36.766 bonds (distance) P-C4' energy: -42.640 flat angles C4'-P-C4' energy: -39.293 flat angles P-C4'-P energy: -32.774 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: 6, replica: 10 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -572.592169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.592169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.592169 (E_RNA) where: Base-Base interactions energy: -363.004 where: short stacking energy: -187.913 Base-Backbone interact. energy: -0.547 local terms energy: -209.041027 where: bonds (distance) C4'-P energy: -40.134 bonds (distance) P-C4' energy: -43.443 flat angles C4'-P-C4' energy: -44.167 flat angles P-C4'-P energy: -32.082 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -461.983212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.983212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.983212 (E_RNA) where: Base-Base interactions energy: -270.392 where: short stacking energy: -139.567 Base-Backbone interact. energy: -0.342 local terms energy: -191.249399 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -49.750 flat angles C4'-P-C4' energy: -48.141 flat angles P-C4'-P energy: -35.227 tors. eta vs tors. theta energy: -29.023 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: 8, replica: 6 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -374.570927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.570927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.570927 (E_RNA) where: Base-Base interactions energy: -208.832 where: short stacking energy: -116.265 Base-Backbone interact. energy: 0.573 local terms energy: -166.311614 where: bonds (distance) C4'-P energy: -44.539 bonds (distance) P-C4' energy: -33.957 flat angles C4'-P-C4' energy: -40.075 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -25.241 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: 9 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -287.424828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.424828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.424828 (E_RNA) where: Base-Base interactions energy: -140.232 where: short stacking energy: -96.074 Base-Backbone interact. energy: 4.501 local terms energy: -151.693122 where: bonds (distance) C4'-P energy: -32.063 bonds (distance) P-C4' energy: -49.891 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -16.282 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: 8 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -240.418725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.418725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.418725 (E_RNA) where: Base-Base interactions energy: -108.078 where: short stacking energy: -52.259 Base-Backbone interact. energy: 0.506 local terms energy: -132.846492 where: bonds (distance) C4'-P energy: -38.189 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -38.189 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: 1.319 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: 2 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -814.689971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.689971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.689971 (E_RNA) where: Base-Base interactions energy: -553.108 where: short stacking energy: -240.550 Base-Backbone interact. energy: -0.193 local terms energy: -261.388935 where: bonds (distance) C4'-P energy: -50.905 bonds (distance) P-C4' energy: -44.768 flat angles C4'-P-C4' energy: -54.410 flat angles P-C4'-P energy: -35.869 tors. eta vs tors. theta energy: -75.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -768.734557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.734557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.734557 (E_RNA) where: Base-Base interactions energy: -508.444 where: short stacking energy: -243.276 Base-Backbone interact. energy: -0.414 local terms energy: -259.876521 where: bonds (distance) C4'-P energy: -49.051 bonds (distance) P-C4' energy: -47.436 flat angles C4'-P-C4' energy: -56.888 flat angles P-C4'-P energy: -33.330 tors. eta vs tors. theta energy: -73.172 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: 3, replica: 1 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -709.303659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.303659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.303659 (E_RNA) where: Base-Base interactions energy: -497.860 where: short stacking energy: -217.338 Base-Backbone interact. energy: 2.108 local terms energy: -213.551829 where: bonds (distance) C4'-P energy: -38.672 bonds (distance) P-C4' energy: -40.486 flat angles C4'-P-C4' energy: -45.454 flat angles P-C4'-P energy: -30.945 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: 4, replica: 4 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -705.966616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.966616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.966616 (E_RNA) where: Base-Base interactions energy: -444.785 where: short stacking energy: -225.415 Base-Backbone interact. energy: -0.669 local terms energy: -260.512525 where: bonds (distance) C4'-P energy: -37.020 bonds (distance) P-C4' energy: -53.067 flat angles C4'-P-C4' energy: -54.877 flat angles P-C4'-P energy: -40.571 tors. eta vs tors. theta energy: -74.978 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: 3 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -620.051095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.051095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.051095 (E_RNA) where: Base-Base interactions energy: -416.691 where: short stacking energy: -210.555 Base-Backbone interact. energy: -0.972 local terms energy: -202.387667 where: bonds (distance) C4'-P energy: -38.240 bonds (distance) P-C4' energy: -40.012 flat angles C4'-P-C4' energy: -50.708 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -47.292 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: 10 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -547.560160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.560160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.560160 (E_RNA) where: Base-Base interactions energy: -346.671 where: short stacking energy: -176.836 Base-Backbone interact. energy: 0.239 local terms energy: -201.128637 where: bonds (distance) C4'-P energy: -36.918 bonds (distance) P-C4' energy: -36.597 flat angles C4'-P-C4' energy: -42.949 flat angles P-C4'-P energy: -31.863 tors. eta vs tors. theta energy: -52.802 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: 7, replica: 7 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -496.888680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.888680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.888680 (E_RNA) where: Base-Base interactions energy: -322.430 where: short stacking energy: -163.648 Base-Backbone interact. energy: -1.224 local terms energy: -173.234712 where: bonds (distance) C4'-P energy: -31.540 bonds (distance) P-C4' energy: -35.528 flat angles C4'-P-C4' energy: -39.984 flat angles P-C4'-P energy: -29.301 tors. eta vs tors. theta energy: -36.882 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: 8, replica: 6 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -416.932050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.932050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.932050 (E_RNA) where: Base-Base interactions energy: -258.988 where: short stacking energy: -137.398 Base-Backbone interact. energy: -1.747 local terms energy: -156.197179 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -26.025 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: 8 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -224.306815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.306815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.306815 (E_RNA) where: Base-Base interactions energy: -100.202 where: short stacking energy: -65.220 Base-Backbone interact. energy: 0.318 local terms energy: -124.422579 where: bonds (distance) C4'-P energy: -36.305 bonds (distance) P-C4' energy: -36.008 flat angles C4'-P-C4' energy: -34.610 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: 2.515 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: 10, replica: 9 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -212.421673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.421673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.421673 (E_RNA) where: Base-Base interactions energy: -84.855 where: short stacking energy: -78.552 Base-Backbone interact. energy: -1.653 local terms energy: -125.912973 where: bonds (distance) C4'-P energy: -41.536 bonds (distance) P-C4' energy: -43.706 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: 0.643 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: 1, replica: 2 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -807.736556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.736556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.736556 (E_RNA) where: Base-Base interactions energy: -557.539 where: short stacking energy: -242.817 Base-Backbone interact. energy: -1.528 local terms energy: -248.670387 where: bonds (distance) C4'-P energy: -47.024 bonds (distance) P-C4' energy: -46.855 flat angles C4'-P-C4' energy: -48.004 flat angles P-C4'-P energy: -37.616 tors. eta vs tors. theta energy: -69.171 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: 2, replica: 5 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -783.209309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.209309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.209309 (E_RNA) where: Base-Base interactions energy: -531.635 where: short stacking energy: -253.250 Base-Backbone interact. energy: -1.159 local terms energy: -250.415316 where: bonds (distance) C4'-P energy: -42.132 bonds (distance) P-C4' energy: -41.706 flat angles C4'-P-C4' energy: -53.277 flat angles P-C4'-P energy: -37.346 tors. eta vs tors. theta energy: -75.954 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: 3, replica: 1 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -718.578436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.578436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.578436 (E_RNA) where: Base-Base interactions energy: -496.241 where: short stacking energy: -228.601 Base-Backbone interact. energy: -2.053 local terms energy: -220.284571 where: bonds (distance) C4'-P energy: -34.705 bonds (distance) P-C4' energy: -38.895 flat angles C4'-P-C4' energy: -46.246 flat angles P-C4'-P energy: -38.725 tors. eta vs tors. theta energy: -61.713 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: 3 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -609.985363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.985363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.985363 (E_RNA) where: Base-Base interactions energy: -390.595 where: short stacking energy: -184.554 Base-Backbone interact. energy: -0.858 local terms energy: -218.531941 where: bonds (distance) C4'-P energy: -44.787 bonds (distance) P-C4' energy: -49.571 flat angles C4'-P-C4' energy: -44.969 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -52.372 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: 5, replica: 4 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -662.778411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.778411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.778411 (E_RNA) where: Base-Base interactions energy: -452.043 where: short stacking energy: -207.004 Base-Backbone interact. energy: -0.877 local terms energy: -209.857746 where: bonds (distance) C4'-P energy: -38.360 bonds (distance) P-C4' energy: -43.534 flat angles C4'-P-C4' energy: -40.388 flat angles P-C4'-P energy: -27.501 tors. eta vs tors. theta energy: -60.074 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: 6, replica: 7 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -543.756189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.756189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.756189 (E_RNA) where: Base-Base interactions energy: -342.014 where: short stacking energy: -171.508 Base-Backbone interact. energy: 2.199 local terms energy: -203.941877 where: bonds (distance) C4'-P energy: -45.758 bonds (distance) P-C4' energy: -42.930 flat angles C4'-P-C4' energy: -50.306 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -45.704 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: 7, replica: 10 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -528.781348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.781348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.781348 (E_RNA) where: Base-Base interactions energy: -322.650 where: short stacking energy: -172.101 Base-Backbone interact. energy: -0.962 local terms energy: -205.169927 where: bonds (distance) C4'-P energy: -38.608 bonds (distance) P-C4' energy: -35.033 flat angles C4'-P-C4' energy: -48.756 flat angles P-C4'-P energy: -30.171 tors. eta vs tors. theta energy: -52.601 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: 8, replica: 6 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -420.831700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.831700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.831700 (E_RNA) where: Base-Base interactions energy: -246.254 where: short stacking energy: -138.063 Base-Backbone interact. energy: -0.575 local terms energy: -174.002867 where: bonds (distance) C4'-P energy: -33.204 bonds (distance) P-C4' energy: -43.362 flat angles C4'-P-C4' energy: -42.802 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -31.517 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: 9, replica: 8 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -235.935680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.935680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.935680 (E_RNA) where: Base-Base interactions energy: -85.876 where: short stacking energy: -71.769 Base-Backbone interact. energy: 0.105 local terms energy: -150.164539 where: bonds (distance) C4'-P energy: -38.967 bonds (distance) P-C4' energy: -45.684 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -29.137 tors. eta vs tors. theta energy: -6.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -204.862506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.862506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.862506 (E_RNA) where: Base-Base interactions energy: -80.999 where: short stacking energy: -72.452 Base-Backbone interact. energy: -0.905 local terms energy: -122.958368 where: bonds (distance) C4'-P energy: -38.022 bonds (distance) P-C4' energy: -35.398 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: 1.075 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: 1, replica: 2 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -810.205725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.205725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.205725 (E_RNA) where: Base-Base interactions energy: -564.396 where: short stacking energy: -244.205 Base-Backbone interact. energy: -0.930 local terms energy: -244.879569 where: bonds (distance) C4'-P energy: -48.705 bonds (distance) P-C4' energy: -45.250 flat angles C4'-P-C4' energy: -51.004 flat angles P-C4'-P energy: -32.934 tors. eta vs tors. theta energy: -66.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -762.930895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.930895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.930895 (E_RNA) where: Base-Base interactions energy: -513.145 where: short stacking energy: -225.612 Base-Backbone interact. energy: 0.448 local terms energy: -250.234240 where: bonds (distance) C4'-P energy: -47.093 bonds (distance) P-C4' energy: -46.489 flat angles C4'-P-C4' energy: -50.317 flat angles P-C4'-P energy: -35.337 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: 3, replica: 1 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -747.639849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.639849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.639849 (E_RNA) where: Base-Base interactions energy: -495.904 where: short stacking energy: -226.584 Base-Backbone interact. energy: -1.349 local terms energy: -250.386684 where: bonds (distance) C4'-P energy: -50.026 bonds (distance) P-C4' energy: -51.584 flat angles C4'-P-C4' energy: -43.370 flat angles P-C4'-P energy: -38.084 tors. eta vs tors. theta energy: -67.323 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: 4, replica: 3 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -605.488086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.488086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.488086 (E_RNA) where: Base-Base interactions energy: -406.099 where: short stacking energy: -173.499 Base-Backbone interact. energy: -0.929 local terms energy: -198.460056 where: bonds (distance) C4'-P energy: -42.742 bonds (distance) P-C4' energy: -41.205 flat angles C4'-P-C4' energy: -49.839 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -43.286 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: 334 Temperature: 1.100000 Total energy: -659.777015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.777015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.777015 (E_RNA) where: Base-Base interactions energy: -448.674 where: short stacking energy: -202.446 Base-Backbone interact. energy: -1.243 local terms energy: -209.859507 where: bonds (distance) C4'-P energy: -39.825 bonds (distance) P-C4' energy: -40.744 flat angles C4'-P-C4' energy: -41.633 flat angles P-C4'-P energy: -32.084 tors. eta vs tors. theta energy: -55.574 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: 6, replica: 7 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -559.264917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.264917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.264917 (E_RNA) where: Base-Base interactions energy: -361.246 where: short stacking energy: -170.378 Base-Backbone interact. energy: -0.219 local terms energy: -197.800393 where: bonds (distance) C4'-P energy: -36.113 bonds (distance) P-C4' energy: -43.857 flat angles C4'-P-C4' energy: -44.776 flat angles P-C4'-P energy: -28.640 tors. eta vs tors. theta energy: -44.414 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: 334 Temperature: 1.200000 Total energy: -517.795154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.795154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.795154 (E_RNA) where: Base-Base interactions energy: -324.155 where: short stacking energy: -172.131 Base-Backbone interact. energy: -0.810 local terms energy: -192.830525 where: bonds (distance) C4'-P energy: -33.428 bonds (distance) P-C4' energy: -36.892 flat angles C4'-P-C4' energy: -43.677 flat angles P-C4'-P energy: -28.729 tors. eta vs tors. theta energy: -50.104 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: 6 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -410.501031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.501031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.501031 (E_RNA) where: Base-Base interactions energy: -241.552 where: short stacking energy: -112.123 Base-Backbone interact. energy: -0.487 local terms energy: -168.461764 where: bonds (distance) C4'-P energy: -37.388 bonds (distance) P-C4' energy: -38.222 flat angles C4'-P-C4' energy: -45.654 flat angles P-C4'-P energy: -17.118 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: 9, replica: 9 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -214.075672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.075672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.075672 (E_RNA) where: Base-Base interactions energy: -83.483 where: short stacking energy: -76.380 Base-Backbone interact. energy: -0.195 local terms energy: -130.397833 where: bonds (distance) C4'-P energy: -40.978 bonds (distance) P-C4' energy: -41.604 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: 0.222 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: 8 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -247.908897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.908897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.908897 (E_RNA) where: Base-Base interactions energy: -119.774 where: short stacking energy: -76.278 Base-Backbone interact. energy: -0.980 local terms energy: -127.155384 where: bonds (distance) C4'-P energy: -39.623 bonds (distance) P-C4' energy: -40.500 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -11.692 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: 2 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -806.128349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.128349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.128349 (E_RNA) where: Base-Base interactions energy: -553.558 where: short stacking energy: -240.498 Base-Backbone interact. energy: -0.395 local terms energy: -252.175084 where: bonds (distance) C4'-P energy: -51.299 bonds (distance) P-C4' energy: -45.959 flat angles C4'-P-C4' energy: -51.995 flat angles P-C4'-P energy: -33.709 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: 2, replica: 1 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -757.549507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.549507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.549507 (E_RNA) where: Base-Base interactions energy: -499.440 where: short stacking energy: -229.264 Base-Backbone interact. energy: -0.666 local terms energy: -257.442955 where: bonds (distance) C4'-P energy: -42.225 bonds (distance) P-C4' energy: -48.282 flat angles C4'-P-C4' energy: -58.140 flat angles P-C4'-P energy: -35.983 tors. eta vs tors. theta energy: -72.813 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: 3, replica: 5 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -756.627771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.627771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.627771 (E_RNA) where: Base-Base interactions energy: -520.389 where: short stacking energy: -238.988 Base-Backbone interact. energy: -0.574 local terms energy: -235.664978 where: bonds (distance) C4'-P energy: -41.838 bonds (distance) P-C4' energy: -37.149 flat angles C4'-P-C4' energy: -49.742 flat angles P-C4'-P energy: -32.014 tors. eta vs tors. theta energy: -74.923 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: 4 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -679.138580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.138580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.138580 (E_RNA) where: Base-Base interactions energy: -458.834 where: short stacking energy: -209.604 Base-Backbone interact. energy: -0.217 local terms energy: -220.087178 where: bonds (distance) C4'-P energy: -42.811 bonds (distance) P-C4' energy: -35.532 flat angles C4'-P-C4' energy: -42.719 flat angles P-C4'-P energy: -33.328 tors. eta vs tors. theta energy: -65.698 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: 335 Temperature: 1.100000 Total energy: -628.985261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.985261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.985261 (E_RNA) where: Base-Base interactions energy: -425.546 where: short stacking energy: -200.087 Base-Backbone interact. energy: -2.292 local terms energy: -201.146834 where: bonds (distance) C4'-P energy: -38.836 bonds (distance) P-C4' energy: -38.127 flat angles C4'-P-C4' energy: -52.195 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -49.994 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: 7 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -569.994326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.994326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.994326 (E_RNA) where: Base-Base interactions energy: -369.374 where: short stacking energy: -188.148 Base-Backbone interact. energy: 0.288 local terms energy: -200.908746 where: bonds (distance) C4'-P energy: -37.087 bonds (distance) P-C4' energy: -33.878 flat angles C4'-P-C4' energy: -43.441 flat angles P-C4'-P energy: -27.146 tors. eta vs tors. theta energy: -59.358 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: 10 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -513.595361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.595361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.595361 (E_RNA) where: Base-Base interactions energy: -327.452 where: short stacking energy: -189.933 Base-Backbone interact. energy: -0.458 local terms energy: -185.685894 where: bonds (distance) C4'-P energy: -35.621 bonds (distance) P-C4' energy: -36.382 flat angles C4'-P-C4' energy: -40.823 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -45.718 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: 9 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -247.613570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.613570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.613570 (E_RNA) where: Base-Base interactions energy: -105.748 where: short stacking energy: -88.339 Base-Backbone interact. energy: 2.467 local terms energy: -144.333012 where: bonds (distance) C4'-P energy: -45.028 bonds (distance) P-C4' energy: -39.677 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -27.396 tors. eta vs tors. theta energy: 1.492 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: 9, replica: 6 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -337.451000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.451000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.451000 (E_RNA) where: Base-Base interactions energy: -175.600 where: short stacking energy: -91.356 Base-Backbone interact. energy: -0.561 local terms energy: -161.290063 where: bonds (distance) C4'-P energy: -42.573 bonds (distance) P-C4' energy: -47.379 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -29.118 tors. eta vs tors. theta energy: -8.095 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: 10, replica: 8 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -247.571467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.571467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.571467 (E_RNA) where: Base-Base interactions energy: -108.044 where: short stacking energy: -83.990 Base-Backbone interact. energy: -1.603 local terms energy: -137.925418 where: bonds (distance) C4'-P energy: -36.188 bonds (distance) P-C4' energy: -37.048 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -5.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -805.296406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.296406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.296406 (E_RNA) where: Base-Base interactions energy: -547.492 where: short stacking energy: -224.834 Base-Backbone interact. energy: -1.957 local terms energy: -255.847228 where: bonds (distance) C4'-P energy: -40.723 bonds (distance) P-C4' energy: -51.278 flat angles C4'-P-C4' energy: -52.954 flat angles P-C4'-P energy: -41.301 tors. eta vs tors. theta energy: -69.591 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: 2, replica: 1 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -747.687992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.687992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.687992 (E_RNA) where: Base-Base interactions energy: -505.540 where: short stacking energy: -237.044 Base-Backbone interact. energy: -0.533 local terms energy: -241.615288 where: bonds (distance) C4'-P energy: -43.205 bonds (distance) P-C4' energy: -42.094 flat angles C4'-P-C4' energy: -51.469 flat angles P-C4'-P energy: -34.985 tors. eta vs tors. theta energy: -69.862 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: 3, replica: 5 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -749.372926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.372926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.372926 (E_RNA) where: Base-Base interactions energy: -501.500 where: short stacking energy: -236.402 Base-Backbone interact. energy: 0.078 local terms energy: -247.950633 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -45.712 flat angles C4'-P-C4' energy: -55.183 flat angles P-C4'-P energy: -30.888 tors. eta vs tors. theta energy: -76.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -675.526565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.526565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.526565 (E_RNA) where: Base-Base interactions energy: -455.119 where: short stacking energy: -204.495 Base-Backbone interact. energy: -0.132 local terms energy: -220.275724 where: bonds (distance) C4'-P energy: -44.713 bonds (distance) P-C4' energy: -39.578 flat angles C4'-P-C4' energy: -45.761 flat angles P-C4'-P energy: -37.271 tors. eta vs tors. theta energy: -52.952 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: 5, replica: 7 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -585.338456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.338456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.338456 (E_RNA) where: Base-Base interactions energy: -386.766 where: short stacking energy: -202.348 Base-Backbone interact. energy: -0.345 local terms energy: -198.227278 where: bonds (distance) C4'-P energy: -30.377 bonds (distance) P-C4' energy: -39.267 flat angles C4'-P-C4' energy: -49.099 flat angles P-C4'-P energy: -28.958 tors. eta vs tors. theta energy: -50.526 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: 6, replica: 3 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -571.343552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.343552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.343552 (E_RNA) where: Base-Base interactions energy: -380.694 where: short stacking energy: -174.991 Base-Backbone interact. energy: -1.058 local terms energy: -189.592199 where: bonds (distance) C4'-P energy: -34.967 bonds (distance) P-C4' energy: -33.025 flat angles C4'-P-C4' energy: -51.185 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -50.541 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: 7, replica: 10 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -539.573821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.573821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.573821 (E_RNA) where: Base-Base interactions energy: -332.844 where: short stacking energy: -171.716 Base-Backbone interact. energy: 0.569 local terms energy: -207.299407 where: bonds (distance) C4'-P energy: -40.500 bonds (distance) P-C4' energy: -39.701 flat angles C4'-P-C4' energy: -43.147 flat angles P-C4'-P energy: -27.866 tors. eta vs tors. theta energy: -56.085 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: 8, replica: 9 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -249.393245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.393245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.393245 (E_RNA) where: Base-Base interactions energy: -104.838 where: short stacking energy: -81.440 Base-Backbone interact. energy: -0.390 local terms energy: -144.165582 where: bonds (distance) C4'-P energy: -47.182 bonds (distance) P-C4' energy: -45.156 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -3.291 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: 9, replica: 6 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -351.280912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.280912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.280912 (E_RNA) where: Base-Base interactions energy: -195.882 where: short stacking energy: -91.859 Base-Backbone interact. energy: -1.142 local terms energy: -154.257304 where: bonds (distance) C4'-P energy: -40.197 bonds (distance) P-C4' energy: -47.011 flat angles C4'-P-C4' energy: -36.452 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -11.124 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: 10, replica: 8 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -201.018233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.018233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.018233 (E_RNA) where: Base-Base interactions energy: -70.046 where: short stacking energy: -56.416 Base-Backbone interact. energy: -0.494 local terms energy: -130.478104 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -41.131 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -29.170 tors. eta vs tors. theta energy: -3.090 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: 1, replica: 2 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -807.732473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.732473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.732473 (E_RNA) where: Base-Base interactions energy: -556.018 where: short stacking energy: -264.307 Base-Backbone interact. energy: -0.806 local terms energy: -250.908821 where: bonds (distance) C4'-P energy: -49.375 bonds (distance) P-C4' energy: -46.341 flat angles C4'-P-C4' energy: -50.308 flat angles P-C4'-P energy: -32.536 tors. eta vs tors. theta energy: -72.350 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: 5 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -777.618815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.618815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.618815 (E_RNA) where: Base-Base interactions energy: -518.770 where: short stacking energy: -240.561 Base-Backbone interact. energy: -3.818 local terms energy: -255.030309 where: bonds (distance) C4'-P energy: -50.773 bonds (distance) P-C4' energy: -45.821 flat angles C4'-P-C4' energy: -49.711 flat angles P-C4'-P energy: -35.559 tors. eta vs tors. theta energy: -73.165 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: 3, replica: 1 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -724.739640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.739640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.739640 (E_RNA) where: Base-Base interactions energy: -485.449 where: short stacking energy: -213.645 Base-Backbone interact. energy: -0.421 local terms energy: -238.869502 where: bonds (distance) C4'-P energy: -48.642 bonds (distance) P-C4' energy: -44.429 flat angles C4'-P-C4' energy: -43.569 flat angles P-C4'-P energy: -40.064 tors. eta vs tors. theta energy: -62.165 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: 4 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -693.793840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.793840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.793840 (E_RNA) where: Base-Base interactions energy: -461.535 where: short stacking energy: -208.768 Base-Backbone interact. energy: -1.723 local terms energy: -230.536155 where: bonds (distance) C4'-P energy: -45.559 bonds (distance) P-C4' energy: -45.124 flat angles C4'-P-C4' energy: -49.211 flat angles P-C4'-P energy: -31.808 tors. eta vs tors. theta energy: -58.835 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: 5, replica: 7 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -595.535666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.535666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.535666 (E_RNA) where: Base-Base interactions energy: -381.977 where: short stacking energy: -181.068 Base-Backbone interact. energy: -1.292 local terms energy: -212.265922 where: bonds (distance) C4'-P energy: -41.799 bonds (distance) P-C4' energy: -44.093 flat angles C4'-P-C4' energy: -44.318 flat angles P-C4'-P energy: -33.209 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -543.930656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.930656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.930656 (E_RNA) where: Base-Base interactions energy: -344.021 where: short stacking energy: -159.207 Base-Backbone interact. energy: -1.011 local terms energy: -198.898351 where: bonds (distance) C4'-P energy: -41.014 bonds (distance) P-C4' energy: -43.392 flat angles C4'-P-C4' energy: -43.494 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -45.814 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: 7, replica: 10 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -527.063958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.063958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.063958 (E_RNA) where: Base-Base interactions energy: -333.268 where: short stacking energy: -165.300 Base-Backbone interact. energy: -1.683 local terms energy: -192.113301 where: bonds (distance) C4'-P energy: -32.269 bonds (distance) P-C4' energy: -39.011 flat angles C4'-P-C4' energy: -47.695 flat angles P-C4'-P energy: -31.416 tors. eta vs tors. theta energy: -41.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -366.070957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.070957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.070957 (E_RNA) where: Base-Base interactions energy: -204.104 where: short stacking energy: -115.471 Base-Backbone interact. energy: 0.584 local terms energy: -162.551147 where: bonds (distance) C4'-P energy: -48.308 bonds (distance) P-C4' energy: -37.726 flat angles C4'-P-C4' energy: -41.451 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -14.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -225.667443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.667443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.667443 (E_RNA) where: Base-Base interactions energy: -82.179 where: short stacking energy: -77.460 Base-Backbone interact. energy: 0.296 local terms energy: -143.784688 where: bonds (distance) C4'-P energy: -45.463 bonds (distance) P-C4' energy: -33.958 flat angles C4'-P-C4' energy: -42.468 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -8.238 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: 10, replica: 8 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -223.378095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.378095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.378095 (E_RNA) where: Base-Base interactions energy: -80.578 where: short stacking energy: -71.149 Base-Backbone interact. energy: -0.342 local terms energy: -142.457888 where: bonds (distance) C4'-P energy: -40.828 bonds (distance) P-C4' energy: -36.367 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -10.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -794.260129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.260129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.260129 (E_RNA) where: Base-Base interactions energy: -543.679 where: short stacking energy: -242.284 Base-Backbone interact. energy: -1.071 local terms energy: -249.510502 where: bonds (distance) C4'-P energy: -48.244 bonds (distance) P-C4' energy: -41.486 flat angles C4'-P-C4' energy: -53.153 flat angles P-C4'-P energy: -31.247 tors. eta vs tors. theta energy: -75.380 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: 2, replica: 5 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -773.266061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.266061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.266061 (E_RNA) where: Base-Base interactions energy: -531.248 where: short stacking energy: -241.702 Base-Backbone interact. energy: -0.798 local terms energy: -241.219734 where: bonds (distance) C4'-P energy: -47.345 bonds (distance) P-C4' energy: -43.296 flat angles C4'-P-C4' energy: -50.714 flat angles P-C4'-P energy: -33.863 tors. eta vs tors. theta energy: -66.001 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: 3, replica: 4 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -731.862621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.862621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.862621 (E_RNA) where: Base-Base interactions energy: -483.291 where: short stacking energy: -231.997 Base-Backbone interact. energy: 0.051 local terms energy: -248.621888 where: bonds (distance) C4'-P energy: -49.706 bonds (distance) P-C4' energy: -51.155 flat angles C4'-P-C4' energy: -45.084 flat angles P-C4'-P energy: -35.686 tors. eta vs tors. theta energy: -66.991 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: 338 Temperature: 1.050000 Total energy: -742.962058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.962058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.962058 (E_RNA) where: Base-Base interactions energy: -512.370 where: short stacking energy: -236.337 Base-Backbone interact. energy: -1.554 local terms energy: -229.038660 where: bonds (distance) C4'-P energy: -37.236 bonds (distance) P-C4' energy: -47.246 flat angles C4'-P-C4' energy: -48.853 flat angles P-C4'-P energy: -33.265 tors. eta vs tors. theta energy: -62.438 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: 5, replica: 7 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -609.427412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.427412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.427412 (E_RNA) where: Base-Base interactions energy: -388.184 where: short stacking energy: -206.094 Base-Backbone interact. energy: -0.751 local terms energy: -220.492529 where: bonds (distance) C4'-P energy: -40.753 bonds (distance) P-C4' energy: -37.930 flat angles C4'-P-C4' energy: -52.194 flat angles P-C4'-P energy: -28.823 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: 6, replica: 3 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -486.146133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.146133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.146133 (E_RNA) where: Base-Base interactions energy: -300.165 where: short stacking energy: -155.039 Base-Backbone interact. energy: -1.399 local terms energy: -184.582752 where: bonds (distance) C4'-P energy: -38.363 bonds (distance) P-C4' energy: -43.083 flat angles C4'-P-C4' energy: -39.137 flat angles P-C4'-P energy: -32.207 tors. eta vs tors. theta energy: -31.794 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: 10 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -507.198120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.198120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.198120 (E_RNA) where: Base-Base interactions energy: -314.105 where: short stacking energy: -159.639 Base-Backbone interact. energy: -0.496 local terms energy: -192.597491 where: bonds (distance) C4'-P energy: -39.403 bonds (distance) P-C4' energy: -50.976 flat angles C4'-P-C4' energy: -39.001 flat angles P-C4'-P energy: -31.597 tors. eta vs tors. theta energy: -31.620 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: 6 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -370.492095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.492095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.492095 (E_RNA) where: Base-Base interactions energy: -227.836 where: short stacking energy: -130.785 Base-Backbone interact. energy: -0.758 local terms energy: -141.898637 where: bonds (distance) C4'-P energy: -32.216 bonds (distance) P-C4' energy: -37.709 flat angles C4'-P-C4' energy: -34.891 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -19.453 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: 9, replica: 8 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -225.486890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.486890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.486890 (E_RNA) where: Base-Base interactions energy: -76.046 where: short stacking energy: -54.461 Base-Backbone interact. energy: -0.228 local terms energy: -149.213819 where: bonds (distance) C4'-P energy: -43.076 bonds (distance) P-C4' energy: -47.138 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -5.470 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: 10, replica: 9 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -191.212996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.212996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.212996 (E_RNA) where: Base-Base interactions energy: -67.799 where: short stacking energy: -66.244 Base-Backbone interact. energy: 1.322 local terms energy: -124.736285 where: bonds (distance) C4'-P energy: -38.585 bonds (distance) P-C4' energy: -38.683 flat angles C4'-P-C4' energy: -22.427 flat angles P-C4'-P energy: -29.395 tors. eta vs tors. theta energy: 4.353 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: 1, replica: 2 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -801.872399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.872399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.872399 (E_RNA) where: Base-Base interactions energy: -555.437 where: short stacking energy: -240.445 Base-Backbone interact. energy: -1.004 local terms energy: -245.431275 where: bonds (distance) C4'-P energy: -39.442 bonds (distance) P-C4' energy: -41.246 flat angles C4'-P-C4' energy: -52.979 flat angles P-C4'-P energy: -39.089 tors. eta vs tors. theta energy: -72.676 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: 5 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -765.307123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.307123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.307123 (E_RNA) where: Base-Base interactions energy: -519.714 where: short stacking energy: -247.429 Base-Backbone interact. energy: -0.613 local terms energy: -244.980934 where: bonds (distance) C4'-P energy: -50.997 bonds (distance) P-C4' energy: -48.890 flat angles C4'-P-C4' energy: -45.576 flat angles P-C4'-P energy: -28.901 tors. eta vs tors. theta energy: -70.618 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: 4 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -703.492904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.492904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.492904 (E_RNA) where: Base-Base interactions energy: -468.137 where: short stacking energy: -194.195 Base-Backbone interact. energy: 0.046 local terms energy: -235.402691 where: bonds (distance) C4'-P energy: -37.766 bonds (distance) P-C4' energy: -44.552 flat angles C4'-P-C4' energy: -54.719 flat angles P-C4'-P energy: -34.019 tors. eta vs tors. theta energy: -64.346 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: 1 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -738.271369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.271369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.271369 (E_RNA) where: Base-Base interactions energy: -500.158 where: short stacking energy: -227.928 Base-Backbone interact. energy: -0.489 local terms energy: -237.623882 where: bonds (distance) C4'-P energy: -38.886 bonds (distance) P-C4' energy: -41.440 flat angles C4'-P-C4' energy: -50.454 flat angles P-C4'-P energy: -30.572 tors. eta vs tors. theta energy: -76.272 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: 5, replica: 7 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -608.516688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.516688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.516688 (E_RNA) where: Base-Base interactions energy: -375.310 where: short stacking energy: -195.585 Base-Backbone interact. energy: -0.258 local terms energy: -232.949292 where: bonds (distance) C4'-P energy: -34.687 bonds (distance) P-C4' energy: -55.205 flat angles C4'-P-C4' energy: -52.410 flat angles P-C4'-P energy: -34.964 tors. eta vs tors. theta energy: -55.683 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: 6, replica: 3 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -511.727387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.727387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.727387 (E_RNA) where: Base-Base interactions energy: -338.511 where: short stacking energy: -163.331 Base-Backbone interact. energy: 1.268 local terms energy: -174.484779 where: bonds (distance) C4'-P energy: -32.183 bonds (distance) P-C4' energy: -44.700 flat angles C4'-P-C4' energy: -36.893 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -37.592 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: 7, replica: 10 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -512.111064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.111064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.111064 (E_RNA) where: Base-Base interactions energy: -317.725 where: short stacking energy: -159.335 Base-Backbone interact. energy: 0.743 local terms energy: -195.129860 where: bonds (distance) C4'-P energy: -43.181 bonds (distance) P-C4' energy: -38.097 flat angles C4'-P-C4' energy: -41.435 flat angles P-C4'-P energy: -33.121 tors. eta vs tors. theta energy: -39.297 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: 8, replica: 8 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -231.290401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.290401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.290401 (E_RNA) where: Base-Base interactions energy: -92.338 where: short stacking energy: -82.078 Base-Backbone interact. energy: -0.412 local terms energy: -138.540593 where: bonds (distance) C4'-P energy: -38.665 bonds (distance) P-C4' energy: -42.294 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -5.681 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: 6 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -323.196693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.196693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.196693 (E_RNA) where: Base-Base interactions energy: -188.480 where: short stacking energy: -113.575 Base-Backbone interact. energy: 4.461 local terms energy: -139.176895 where: bonds (distance) C4'-P energy: -37.335 bonds (distance) P-C4' energy: -33.395 flat angles C4'-P-C4' energy: -35.285 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -11.852 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: 9 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -194.079422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.079422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.079422 (E_RNA) where: Base-Base interactions energy: -77.312 where: short stacking energy: -72.442 Base-Backbone interact. energy: -2.016 local terms energy: -114.751701 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -33.596 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -28.154 tors. eta vs tors. theta energy: 3.724 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: 1, replica: 2 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -789.566532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.566532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.566532 (E_RNA) where: Base-Base interactions energy: -535.430 where: short stacking energy: -232.114 Base-Backbone interact. energy: -0.248 local terms energy: -253.887838 where: bonds (distance) C4'-P energy: -50.160 bonds (distance) P-C4' energy: -47.695 flat angles C4'-P-C4' energy: -46.465 flat angles P-C4'-P energy: -37.517 tors. eta vs tors. theta energy: -72.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -759.253721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.253721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.253721 (E_RNA) where: Base-Base interactions energy: -517.074 where: short stacking energy: -247.044 Base-Backbone interact. energy: -0.030 local terms energy: -242.150102 where: bonds (distance) C4'-P energy: -41.131 bonds (distance) P-C4' energy: -51.574 flat angles C4'-P-C4' energy: -49.324 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -74.076 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: 340 Temperature: 1.000000 Total energy: -749.118663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.118663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.118663 (E_RNA) where: Base-Base interactions energy: -507.323 where: short stacking energy: -234.399 Base-Backbone interact. energy: -0.865 local terms energy: -240.930281 where: bonds (distance) C4'-P energy: -41.498 bonds (distance) P-C4' energy: -46.568 flat angles C4'-P-C4' energy: -45.324 flat angles P-C4'-P energy: -34.505 tors. eta vs tors. theta energy: -73.036 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: 4, replica: 4 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -703.278887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.278887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.278887 (E_RNA) where: Base-Base interactions energy: -461.504 where: short stacking energy: -215.414 Base-Backbone interact. energy: -0.640 local terms energy: -241.135074 where: bonds (distance) C4'-P energy: -41.023 bonds (distance) P-C4' energy: -47.789 flat angles C4'-P-C4' energy: -45.679 flat angles P-C4'-P energy: -34.172 tors. eta vs tors. theta energy: -72.472 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: 7 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -613.215913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.215913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.215913 (E_RNA) where: Base-Base interactions energy: -388.595 where: short stacking energy: -201.839 Base-Backbone interact. energy: -1.302 local terms energy: -223.319085 where: bonds (distance) C4'-P energy: -41.495 bonds (distance) P-C4' energy: -43.475 flat angles C4'-P-C4' energy: -47.588 flat angles P-C4'-P energy: -32.788 tors. eta vs tors. theta energy: -57.974 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: 340 Temperature: 1.150000 Total energy: -520.254199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.254199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.254199 (E_RNA) where: Base-Base interactions energy: -332.826 where: short stacking energy: -153.678 Base-Backbone interact. energy: 0.105 local terms energy: -187.533003 where: bonds (distance) C4'-P energy: -40.080 bonds (distance) P-C4' energy: -42.893 flat angles C4'-P-C4' energy: -46.584 flat angles P-C4'-P energy: -27.517 tors. eta vs tors. theta energy: -30.459 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: 7, replica: 10 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -519.671492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.671492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.671492 (E_RNA) where: Base-Base interactions energy: -323.103 where: short stacking energy: -160.792 Base-Backbone interact. energy: -0.100 local terms energy: -196.468273 where: bonds (distance) C4'-P energy: -35.776 bonds (distance) P-C4' energy: -45.876 flat angles C4'-P-C4' energy: -37.745 flat angles P-C4'-P energy: -35.193 tors. eta vs tors. theta energy: -41.877 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: 8 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -242.465614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.465614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.465614 (E_RNA) where: Base-Base interactions energy: -108.055 where: short stacking energy: -96.959 Base-Backbone interact. energy: -1.401 local terms energy: -133.009056 where: bonds (distance) C4'-P energy: -36.508 bonds (distance) P-C4' energy: -33.950 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -11.903 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: 9, replica: 6 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -365.620136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.620136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.620136 (E_RNA) where: Base-Base interactions energy: -191.761 where: short stacking energy: -99.163 Base-Backbone interact. energy: -0.598 local terms energy: -173.261708 where: bonds (distance) C4'-P energy: -44.766 bonds (distance) P-C4' energy: -46.440 flat angles C4'-P-C4' energy: -42.423 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -12.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -221.688956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.688956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.688956 (E_RNA) where: Base-Base interactions energy: -94.384 where: short stacking energy: -53.791 Base-Backbone interact. energy: 1.411 local terms energy: -128.716605 where: bonds (distance) C4'-P energy: -37.683 bonds (distance) P-C4' energy: -40.490 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -3.636 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: 2 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -777.374566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.374566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.374566 (E_RNA) where: Base-Base interactions energy: -542.989 where: short stacking energy: -235.850 Base-Backbone interact. energy: -0.961 local terms energy: -233.424201 where: bonds (distance) C4'-P energy: -46.766 bonds (distance) P-C4' energy: -38.661 flat angles C4'-P-C4' energy: -48.143 flat angles P-C4'-P energy: -31.983 tors. eta vs tors. theta energy: -67.871 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: 1 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -758.692804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.692804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.692804 (E_RNA) where: Base-Base interactions energy: -520.108 where: short stacking energy: -231.017 Base-Backbone interact. energy: -0.752 local terms energy: -237.833310 where: bonds (distance) C4'-P energy: -40.192 bonds (distance) P-C4' energy: -47.272 flat angles C4'-P-C4' energy: -49.885 flat angles P-C4'-P energy: -31.913 tors. eta vs tors. theta energy: -68.572 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: 3, replica: 5 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -738.727846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.727846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.727846 (E_RNA) where: Base-Base interactions energy: -502.902 where: short stacking energy: -235.319 Base-Backbone interact. energy: -0.013 local terms energy: -235.813125 where: bonds (distance) C4'-P energy: -35.868 bonds (distance) P-C4' energy: -46.731 flat angles C4'-P-C4' energy: -40.730 flat angles P-C4'-P energy: -41.529 tors. eta vs tors. theta energy: -70.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -695.447906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.447906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.447906 (E_RNA) where: Base-Base interactions energy: -461.442 where: short stacking energy: -218.735 Base-Backbone interact. energy: -0.181 local terms energy: -233.824822 where: bonds (distance) C4'-P energy: -40.755 bonds (distance) P-C4' energy: -46.674 flat angles C4'-P-C4' energy: -48.617 flat angles P-C4'-P energy: -36.959 tors. eta vs tors. theta energy: -60.819 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: 5, replica: 7 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -601.921769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.921769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.921769 (E_RNA) where: Base-Base interactions energy: -390.498 where: short stacking energy: -212.763 Base-Backbone interact. energy: -1.009 local terms energy: -210.414997 where: bonds (distance) C4'-P energy: -43.254 bonds (distance) P-C4' energy: -47.087 flat angles C4'-P-C4' energy: -36.986 flat angles P-C4'-P energy: -28.949 tors. eta vs tors. theta energy: -54.139 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: 3 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -496.554895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.554895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.554895 (E_RNA) where: Base-Base interactions energy: -315.505 where: short stacking energy: -158.764 Base-Backbone interact. energy: 0.448 local terms energy: -181.498127 where: bonds (distance) C4'-P energy: -37.962 bonds (distance) P-C4' energy: -38.972 flat angles C4'-P-C4' energy: -47.592 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -37.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -540.831445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.831445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.831445 (E_RNA) where: Base-Base interactions energy: -351.455 where: short stacking energy: -166.837 Base-Backbone interact. energy: 0.579 local terms energy: -189.955276 where: bonds (distance) C4'-P energy: -41.043 bonds (distance) P-C4' energy: -33.015 flat angles C4'-P-C4' energy: -37.838 flat angles P-C4'-P energy: -32.987 tors. eta vs tors. theta energy: -45.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -374.017876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.017876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.017876 (E_RNA) where: Base-Base interactions energy: -219.544 where: short stacking energy: -105.932 Base-Backbone interact. energy: -0.554 local terms energy: -153.920259 where: bonds (distance) C4'-P energy: -40.487 bonds (distance) P-C4' energy: -41.081 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -28.058 tors. eta vs tors. theta energy: -11.688 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: 8 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -229.699566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.699566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.699566 (E_RNA) where: Base-Base interactions energy: -98.361 where: short stacking energy: -73.633 Base-Backbone interact. energy: 2.655 local terms energy: -133.993583 where: bonds (distance) C4'-P energy: -42.610 bonds (distance) P-C4' energy: -35.527 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -1.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -208.087294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.087294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.087294 (E_RNA) where: Base-Base interactions energy: -77.497 where: short stacking energy: -64.899 Base-Backbone interact. energy: -2.161 local terms energy: -128.428597 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -44.030 flat angles C4'-P-C4' energy: -37.257 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -5.193 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: 1, replica: 1 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -773.940876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.940876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.940876 (E_RNA) where: Base-Base interactions energy: -529.378 where: short stacking energy: -245.286 Base-Backbone interact. energy: -0.340 local terms energy: -244.223026 where: bonds (distance) C4'-P energy: -43.293 bonds (distance) P-C4' energy: -46.262 flat angles C4'-P-C4' energy: -50.658 flat angles P-C4'-P energy: -32.451 tors. eta vs tors. theta energy: -71.560 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: 2, replica: 2 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -776.356072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.356072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.356072 (E_RNA) where: Base-Base interactions energy: -538.017 where: short stacking energy: -227.108 Base-Backbone interact. energy: -2.512 local terms energy: -235.827451 where: bonds (distance) C4'-P energy: -47.194 bonds (distance) P-C4' energy: -39.298 flat angles C4'-P-C4' energy: -50.153 flat angles P-C4'-P energy: -31.357 tors. eta vs tors. theta energy: -67.826 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: 5 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -736.389521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.389521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.389521 (E_RNA) where: Base-Base interactions energy: -493.302 where: short stacking energy: -232.837 Base-Backbone interact. energy: -0.339 local terms energy: -242.748513 where: bonds (distance) C4'-P energy: -43.780 bonds (distance) P-C4' energy: -46.884 flat angles C4'-P-C4' energy: -53.926 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -71.505 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: 4 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -694.825629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.825629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.825629 (E_RNA) where: Base-Base interactions energy: -473.827 where: short stacking energy: -220.289 Base-Backbone interact. energy: -0.375 local terms energy: -220.623654 where: bonds (distance) C4'-P energy: -38.878 bonds (distance) P-C4' energy: -49.480 flat angles C4'-P-C4' energy: -40.585 flat angles P-C4'-P energy: -32.998 tors. eta vs tors. theta energy: -58.682 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: 5, replica: 7 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -578.645743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.645743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.645743 (E_RNA) where: Base-Base interactions energy: -369.735 where: short stacking energy: -181.719 Base-Backbone interact. energy: -0.786 local terms energy: -208.124680 where: bonds (distance) C4'-P energy: -39.836 bonds (distance) P-C4' energy: -39.628 flat angles C4'-P-C4' energy: -53.231 flat angles P-C4'-P energy: -30.175 tors. eta vs tors. theta energy: -45.254 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: 3 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -501.791342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.791342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.791342 (E_RNA) where: Base-Base interactions energy: -303.622 where: short stacking energy: -149.629 Base-Backbone interact. energy: -3.222 local terms energy: -194.947365 where: bonds (distance) C4'-P energy: -42.058 bonds (distance) P-C4' energy: -47.562 flat angles C4'-P-C4' energy: -39.819 flat angles P-C4'-P energy: -32.949 tors. eta vs tors. theta energy: -32.559 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: 10 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -523.348627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.348627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.348627 (E_RNA) where: Base-Base interactions energy: -335.396 where: short stacking energy: -159.117 Base-Backbone interact. energy: 0.439 local terms energy: -188.392035 where: bonds (distance) C4'-P energy: -48.222 bonds (distance) P-C4' energy: -37.740 flat angles C4'-P-C4' energy: -46.333 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -41.280 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: 8, replica: 6 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -330.948473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.948473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.948473 (E_RNA) where: Base-Base interactions energy: -174.837 where: short stacking energy: -88.242 Base-Backbone interact. energy: 0.230 local terms energy: -156.341262 where: bonds (distance) C4'-P energy: -36.326 bonds (distance) P-C4' energy: -37.338 flat angles C4'-P-C4' energy: -43.010 flat angles P-C4'-P energy: -33.314 tors. eta vs tors. theta energy: -6.353 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: 9, replica: 8 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -240.144398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.144398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.144398 (E_RNA) where: Base-Base interactions energy: -107.400 where: short stacking energy: -61.235 Base-Backbone interact. energy: 0.165 local terms energy: -132.909493 where: bonds (distance) C4'-P energy: -39.580 bonds (distance) P-C4' energy: -44.549 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: 4.615 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: 10, replica: 9 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -210.500843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.500843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.500843 (E_RNA) where: Base-Base interactions energy: -96.751 where: short stacking energy: -63.229 Base-Backbone interact. energy: -0.963 local terms energy: -112.786640 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -38.180 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: 1.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -766.757248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.757248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.757248 (E_RNA) where: Base-Base interactions energy: -523.387 where: short stacking energy: -233.883 Base-Backbone interact. energy: -1.200 local terms energy: -242.170110 where: bonds (distance) C4'-P energy: -47.640 bonds (distance) P-C4' energy: -42.058 flat angles C4'-P-C4' energy: -45.966 flat angles P-C4'-P energy: -32.657 tors. eta vs tors. theta energy: -73.849 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: 2, replica: 2 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -774.148534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.148534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.148534 (E_RNA) where: Base-Base interactions energy: -530.550 where: short stacking energy: -231.995 Base-Backbone interact. energy: -0.207 local terms energy: -243.391174 where: bonds (distance) C4'-P energy: -39.860 bonds (distance) P-C4' energy: -44.831 flat angles C4'-P-C4' energy: -53.070 flat angles P-C4'-P energy: -35.259 tors. eta vs tors. theta energy: -70.370 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: 5 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -729.960899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.960899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.960899 (E_RNA) where: Base-Base interactions energy: -505.938 where: short stacking energy: -219.209 Base-Backbone interact. energy: -1.277 local terms energy: -222.745716 where: bonds (distance) C4'-P energy: -44.301 bonds (distance) P-C4' energy: -43.963 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -32.044 tors. eta vs tors. theta energy: -67.842 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: 4, replica: 4 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -712.994935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.994935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.994935 (E_RNA) where: Base-Base interactions energy: -480.054 where: short stacking energy: -222.819 Base-Backbone interact. energy: 0.206 local terms energy: -233.147102 where: bonds (distance) C4'-P energy: -49.383 bonds (distance) P-C4' energy: -41.142 flat angles C4'-P-C4' energy: -44.302 flat angles P-C4'-P energy: -32.261 tors. eta vs tors. theta energy: -66.058 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: 5, replica: 7 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -579.954752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.954752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.954752 (E_RNA) where: Base-Base interactions energy: -374.510 where: short stacking energy: -192.958 Base-Backbone interact. energy: 0.508 local terms energy: -205.952613 where: bonds (distance) C4'-P energy: -43.858 bonds (distance) P-C4' energy: -39.354 flat angles C4'-P-C4' energy: -50.696 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -46.773 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: 10 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -521.578646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.578646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.578646 (E_RNA) where: Base-Base interactions energy: -330.612 where: short stacking energy: -166.270 Base-Backbone interact. energy: 0.554 local terms energy: -191.520713 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -41.247 flat angles C4'-P-C4' energy: -50.989 flat angles P-C4'-P energy: -33.145 tors. eta vs tors. theta energy: -42.403 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: 3 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -491.602361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.602361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.602361 (E_RNA) where: Base-Base interactions energy: -303.100 where: short stacking energy: -154.462 Base-Backbone interact. energy: -1.490 local terms energy: -187.012012 where: bonds (distance) C4'-P energy: -40.243 bonds (distance) P-C4' energy: -39.171 flat angles C4'-P-C4' energy: -42.750 flat angles P-C4'-P energy: -32.501 tors. eta vs tors. theta energy: -32.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -379.949102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.949102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.949102 (E_RNA) where: Base-Base interactions energy: -204.440 where: short stacking energy: -99.366 Base-Backbone interact. energy: -1.938 local terms energy: -173.570806 where: bonds (distance) C4'-P energy: -41.014 bonds (distance) P-C4' energy: -43.197 flat angles C4'-P-C4' energy: -38.999 flat angles P-C4'-P energy: -30.631 tors. eta vs tors. theta energy: -19.730 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: 9, replica: 8 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -218.165432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.165432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.165432 (E_RNA) where: Base-Base interactions energy: -105.257 where: short stacking energy: -89.663 Base-Backbone interact. energy: -1.281 local terms energy: -111.627302 where: bonds (distance) C4'-P energy: -44.581 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -9.720 tors. eta vs tors. theta energy: 2.659 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: 10, replica: 9 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -230.877023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.877023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.877023 (E_RNA) where: Base-Base interactions energy: -83.039 where: short stacking energy: -80.084 Base-Backbone interact. energy: 0.407 local terms energy: -148.244459 where: bonds (distance) C4'-P energy: -39.744 bonds (distance) P-C4' energy: -41.511 flat angles C4'-P-C4' energy: -43.200 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -10.082 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: 2 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -805.747585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.747585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.747585 (E_RNA) where: Base-Base interactions energy: -562.159 where: short stacking energy: -240.425 Base-Backbone interact. energy: -2.043 local terms energy: -241.544991 where: bonds (distance) C4'-P energy: -41.688 bonds (distance) P-C4' energy: -44.667 flat angles C4'-P-C4' energy: -55.625 flat angles P-C4'-P energy: -32.340 tors. eta vs tors. theta energy: -67.224 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: 1 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -756.573785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.573785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.573785 (E_RNA) where: Base-Base interactions energy: -517.211 where: short stacking energy: -243.740 Base-Backbone interact. energy: -0.094 local terms energy: -239.269137 where: bonds (distance) C4'-P energy: -37.654 bonds (distance) P-C4' energy: -47.227 flat angles C4'-P-C4' energy: -48.630 flat angles P-C4'-P energy: -33.348 tors. eta vs tors. theta energy: -72.409 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: 3, replica: 4 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -713.580997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.580997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.580997 (E_RNA) where: Base-Base interactions energy: -468.609 where: short stacking energy: -233.664 Base-Backbone interact. energy: -0.133 local terms energy: -244.839299 where: bonds (distance) C4'-P energy: -43.926 bonds (distance) P-C4' energy: -45.341 flat angles C4'-P-C4' energy: -54.302 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -76.962 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: 5 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -728.428467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.428467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.428467 (E_RNA) where: Base-Base interactions energy: -494.700 where: short stacking energy: -225.601 Base-Backbone interact. energy: -0.058 local terms energy: -233.670642 where: bonds (distance) C4'-P energy: -43.575 bonds (distance) P-C4' energy: -43.850 flat angles C4'-P-C4' energy: -45.115 flat angles P-C4'-P energy: -29.726 tors. eta vs tors. theta energy: -71.405 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: 7 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -605.176514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.176514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.176514 (E_RNA) where: Base-Base interactions energy: -391.253 where: short stacking energy: -179.099 Base-Backbone interact. energy: -2.816 local terms energy: -211.107549 where: bonds (distance) C4'-P energy: -36.776 bonds (distance) P-C4' energy: -36.414 flat angles C4'-P-C4' energy: -49.427 flat angles P-C4'-P energy: -36.670 tors. eta vs tors. theta energy: -51.820 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: 6, replica: 10 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -546.270878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.270878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.270878 (E_RNA) where: Base-Base interactions energy: -351.521 where: short stacking energy: -177.406 Base-Backbone interact. energy: -1.238 local terms energy: -193.511714 where: bonds (distance) C4'-P energy: -40.082 bonds (distance) P-C4' energy: -35.931 flat angles C4'-P-C4' energy: -48.771 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -43.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -515.436262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.436262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.436262 (E_RNA) where: Base-Base interactions energy: -329.575 where: short stacking energy: -154.697 Base-Backbone interact. energy: 0.513 local terms energy: -186.374638 where: bonds (distance) C4'-P energy: -38.253 bonds (distance) P-C4' energy: -45.075 flat angles C4'-P-C4' energy: -44.836 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -37.120 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: 8, replica: 6 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -371.952480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.952480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.952480 (E_RNA) where: Base-Base interactions energy: -209.044 where: short stacking energy: -120.674 Base-Backbone interact. energy: 1.574 local terms energy: -164.482480 where: bonds (distance) C4'-P energy: -42.767 bonds (distance) P-C4' energy: -35.837 flat angles C4'-P-C4' energy: -42.848 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -18.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -238.001625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.001625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.001625 (E_RNA) where: Base-Base interactions energy: -107.390 where: short stacking energy: -80.420 Base-Backbone interact. energy: -1.065 local terms energy: -129.546224 where: bonds (distance) C4'-P energy: -37.830 bonds (distance) P-C4' energy: -33.831 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -5.351 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: 10, replica: 8 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -232.897022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.897022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.897022 (E_RNA) where: Base-Base interactions energy: -104.261 where: short stacking energy: -79.336 Base-Backbone interact. energy: 2.056 local terms energy: -130.692195 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -44.792 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -1.484 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: 1, replica: 2 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -798.899363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.899363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.899363 (E_RNA) where: Base-Base interactions energy: -560.504 where: short stacking energy: -244.868 Base-Backbone interact. energy: -0.853 local terms energy: -237.542097 where: bonds (distance) C4'-P energy: -32.876 bonds (distance) P-C4' energy: -39.762 flat angles C4'-P-C4' energy: -56.637 flat angles P-C4'-P energy: -37.467 tors. eta vs tors. theta energy: -70.800 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: 2, replica: 1 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -751.497841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.497841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.497841 (E_RNA) where: Base-Base interactions energy: -517.138 where: short stacking energy: -225.100 Base-Backbone interact. energy: 1.874 local terms energy: -236.233084 where: bonds (distance) C4'-P energy: -45.570 bonds (distance) P-C4' energy: -41.506 flat angles C4'-P-C4' energy: -46.896 flat angles P-C4'-P energy: -38.032 tors. eta vs tors. theta energy: -64.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -721.625368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.625368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.625368 (E_RNA) where: Base-Base interactions energy: -483.063 where: short stacking energy: -230.306 Base-Backbone interact. energy: -0.334 local terms energy: -238.228304 where: bonds (distance) C4'-P energy: -46.431 bonds (distance) P-C4' energy: -44.100 flat angles C4'-P-C4' energy: -46.678 flat angles P-C4'-P energy: -34.089 tors. eta vs tors. theta energy: -66.929 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: 4, replica: 5 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -719.236004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.236004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.236004 (E_RNA) where: Base-Base interactions energy: -494.512 where: short stacking energy: -219.660 Base-Backbone interact. energy: -1.208 local terms energy: -223.516217 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -47.027 flat angles C4'-P-C4' energy: -48.056 flat angles P-C4'-P energy: -34.363 tors. eta vs tors. theta energy: -65.723 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: 5, replica: 7 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -607.838519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.838519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.838519 (E_RNA) where: Base-Base interactions energy: -394.659 where: short stacking energy: -187.686 Base-Backbone interact. energy: -1.590 local terms energy: -211.590115 where: bonds (distance) C4'-P energy: -31.027 bonds (distance) P-C4' energy: -43.157 flat angles C4'-P-C4' energy: -47.538 flat angles P-C4'-P energy: -37.820 tors. eta vs tors. theta energy: -52.048 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: 10 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -556.386692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.386692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.386692 (E_RNA) where: Base-Base interactions energy: -351.086 where: short stacking energy: -169.141 Base-Backbone interact. energy: -0.480 local terms energy: -204.820723 where: bonds (distance) C4'-P energy: -51.645 bonds (distance) P-C4' energy: -44.535 flat angles C4'-P-C4' energy: -39.504 flat angles P-C4'-P energy: -28.462 tors. eta vs tors. theta energy: -40.674 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: 3 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -476.256604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.256604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.256604 (E_RNA) where: Base-Base interactions energy: -297.523 where: short stacking energy: -145.640 Base-Backbone interact. energy: -1.805 local terms energy: -176.928543 where: bonds (distance) C4'-P energy: -36.900 bonds (distance) P-C4' energy: -44.665 flat angles C4'-P-C4' energy: -35.742 flat angles P-C4'-P energy: -28.581 tors. eta vs tors. theta energy: -31.041 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: 6 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -369.717360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.717360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.717360 (E_RNA) where: Base-Base interactions energy: -211.676 where: short stacking energy: -112.748 Base-Backbone interact. energy: -0.840 local terms energy: -157.201235 where: bonds (distance) C4'-P energy: -38.182 bonds (distance) P-C4' energy: -40.073 flat angles C4'-P-C4' energy: -37.394 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -15.253 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: 9, replica: 9 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -235.012152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.012152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.012152 (E_RNA) where: Base-Base interactions energy: -73.695 where: short stacking energy: -59.220 Base-Backbone interact. energy: -1.779 local terms energy: -159.537675 where: bonds (distance) C4'-P energy: -47.704 bonds (distance) P-C4' energy: -48.128 flat angles C4'-P-C4' energy: -35.255 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -3.776 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: 8 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -197.110377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.110377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.110377 (E_RNA) where: Base-Base interactions energy: -65.989 where: short stacking energy: -64.592 Base-Backbone interact. energy: 1.604 local terms energy: -132.725780 where: bonds (distance) C4'-P energy: -42.035 bonds (distance) P-C4' energy: -44.297 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: 2.739 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: 1, replica: 2 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -785.167417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.167417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.167417 (E_RNA) where: Base-Base interactions energy: -533.189 where: short stacking energy: -246.269 Base-Backbone interact. energy: -0.764 local terms energy: -251.214074 where: bonds (distance) C4'-P energy: -48.455 bonds (distance) P-C4' energy: -48.976 flat angles C4'-P-C4' energy: -45.525 flat angles P-C4'-P energy: -35.094 tors. eta vs tors. theta energy: -73.164 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: 2, replica: 1 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -751.049075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.049075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.049075 (E_RNA) where: Base-Base interactions energy: -509.658 where: short stacking energy: -233.444 Base-Backbone interact. energy: -1.506 local terms energy: -239.885461 where: bonds (distance) C4'-P energy: -48.551 bonds (distance) P-C4' energy: -42.150 flat angles C4'-P-C4' energy: -48.138 flat angles P-C4'-P energy: -39.378 tors. eta vs tors. theta energy: -61.668 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: 3, replica: 5 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -743.491349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.491349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.491349 (E_RNA) where: Base-Base interactions energy: -498.702 where: short stacking energy: -237.662 Base-Backbone interact. energy: 0.710 local terms energy: -245.500064 where: bonds (distance) C4'-P energy: -47.205 bonds (distance) P-C4' energy: -44.464 flat angles C4'-P-C4' energy: -49.359 flat angles P-C4'-P energy: -32.131 tors. eta vs tors. theta energy: -72.342 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: 4 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -700.722245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.722245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.722245 (E_RNA) where: Base-Base interactions energy: -468.194 where: short stacking energy: -225.676 Base-Backbone interact. energy: 0.717 local terms energy: -233.245658 where: bonds (distance) C4'-P energy: -35.585 bonds (distance) P-C4' energy: -45.075 flat angles C4'-P-C4' energy: -50.195 flat angles P-C4'-P energy: -36.000 tors. eta vs tors. theta energy: -66.391 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: 5, replica: 7 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -615.502940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.502940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.502940 (E_RNA) where: Base-Base interactions energy: -392.590 where: short stacking energy: -184.485 Base-Backbone interact. energy: -1.455 local terms energy: -221.457737 where: bonds (distance) C4'-P energy: -47.322 bonds (distance) P-C4' energy: -44.919 flat angles C4'-P-C4' energy: -44.946 flat angles P-C4'-P energy: -31.562 tors. eta vs tors. theta energy: -52.709 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: 10 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -556.784988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.784988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.784988 (E_RNA) where: Base-Base interactions energy: -353.801 where: short stacking energy: -171.063 Base-Backbone interact. energy: -1.184 local terms energy: -201.800250 where: bonds (distance) C4'-P energy: -43.196 bonds (distance) P-C4' energy: -48.850 flat angles C4'-P-C4' energy: -42.480 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -43.918 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: 3 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -521.673490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.673490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.673490 (E_RNA) where: Base-Base interactions energy: -321.661 where: short stacking energy: -150.159 Base-Backbone interact. energy: -0.823 local terms energy: -199.189520 where: bonds (distance) C4'-P energy: -40.913 bonds (distance) P-C4' energy: -42.521 flat angles C4'-P-C4' energy: -47.965 flat angles P-C4'-P energy: -30.110 tors. eta vs tors. theta energy: -37.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -355.823186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.823186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.823186 (E_RNA) where: Base-Base interactions energy: -194.826 where: short stacking energy: -104.447 Base-Backbone interact. energy: -0.432 local terms energy: -160.564872 where: bonds (distance) C4'-P energy: -37.463 bonds (distance) P-C4' energy: -40.426 flat angles C4'-P-C4' energy: -44.860 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -19.421 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: 8 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -250.987693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.987693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.987693 (E_RNA) where: Base-Base interactions energy: -115.386 where: short stacking energy: -76.380 Base-Backbone interact. energy: -1.000 local terms energy: -134.601423 where: bonds (distance) C4'-P energy: -41.374 bonds (distance) P-C4' energy: -40.913 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -0.203 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: 10, replica: 9 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -238.405655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.405655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.405655 (E_RNA) where: Base-Base interactions energy: -84.916 where: short stacking energy: -66.179 Base-Backbone interact. energy: -0.255 local terms energy: -153.234908 where: bonds (distance) C4'-P energy: -45.073 bonds (distance) P-C4' energy: -37.867 flat angles C4'-P-C4' energy: -39.046 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -4.998 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: 2 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -783.066688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.066688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.066688 (E_RNA) where: Base-Base interactions energy: -535.921 where: short stacking energy: -237.902 Base-Backbone interact. energy: -2.350 local terms energy: -244.795039 where: bonds (distance) C4'-P energy: -36.586 bonds (distance) P-C4' energy: -53.116 flat angles C4'-P-C4' energy: -54.267 flat angles P-C4'-P energy: -28.452 tors. eta vs tors. theta energy: -72.373 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: 2, replica: 5 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -744.719581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.719581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.719581 (E_RNA) where: Base-Base interactions energy: -511.553 where: short stacking energy: -235.504 Base-Backbone interact. energy: -0.851 local terms energy: -232.315818 where: bonds (distance) C4'-P energy: -39.306 bonds (distance) P-C4' energy: -40.163 flat angles C4'-P-C4' energy: -45.381 flat angles P-C4'-P energy: -38.122 tors. eta vs tors. theta energy: -69.345 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: 3, replica: 1 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -727.589506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.589506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.589506 (E_RNA) where: Base-Base interactions energy: -499.718 where: short stacking energy: -230.276 Base-Backbone interact. energy: -0.541 local terms energy: -227.330442 where: bonds (distance) C4'-P energy: -40.048 bonds (distance) P-C4' energy: -41.366 flat angles C4'-P-C4' energy: -44.136 flat angles P-C4'-P energy: -35.063 tors. eta vs tors. theta energy: -66.718 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: 4, replica: 4 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -693.681072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.681072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.681072 (E_RNA) where: Base-Base interactions energy: -464.294 where: short stacking energy: -231.804 Base-Backbone interact. energy: -0.127 local terms energy: -229.260159 where: bonds (distance) C4'-P energy: -47.054 bonds (distance) P-C4' energy: -36.119 flat angles C4'-P-C4' energy: -47.864 flat angles P-C4'-P energy: -30.526 tors. eta vs tors. theta energy: -67.697 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: 7 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -630.064729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.064729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.064729 (E_RNA) where: Base-Base interactions energy: -404.170 where: short stacking energy: -208.662 Base-Backbone interact. energy: -0.867 local terms energy: -225.027398 where: bonds (distance) C4'-P energy: -41.654 bonds (distance) P-C4' energy: -46.281 flat angles C4'-P-C4' energy: -42.689 flat angles P-C4'-P energy: -37.378 tors. eta vs tors. theta energy: -57.026 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: 6, replica: 10 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -536.395143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.395143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.395143 (E_RNA) where: Base-Base interactions energy: -330.860 where: short stacking energy: -164.683 Base-Backbone interact. energy: -0.834 local terms energy: -204.702009 where: bonds (distance) C4'-P energy: -39.133 bonds (distance) P-C4' energy: -45.449 flat angles C4'-P-C4' energy: -41.599 flat angles P-C4'-P energy: -34.421 tors. eta vs tors. theta energy: -44.099 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: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -501.267508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.267508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.267508 (E_RNA) where: Base-Base interactions energy: -328.437 where: short stacking energy: -157.297 Base-Backbone interact. energy: -1.479 local terms energy: -171.351959 where: bonds (distance) C4'-P energy: -34.970 bonds (distance) P-C4' energy: -43.779 flat angles C4'-P-C4' energy: -44.977 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -29.084 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: 8, replica: 6 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -328.203234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.203234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.203234 (E_RNA) where: Base-Base interactions energy: -188.490 where: short stacking energy: -91.683 Base-Backbone interact. energy: -0.961 local terms energy: -138.752403 where: bonds (distance) C4'-P energy: -32.228 bonds (distance) P-C4' energy: -41.891 flat angles C4'-P-C4' energy: -38.468 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -12.121 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: 9, replica: 8 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -230.416821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.416821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.416821 (E_RNA) where: Base-Base interactions energy: -97.654 where: short stacking energy: -61.830 Base-Backbone interact. energy: 2.143 local terms energy: -134.906582 where: bonds (distance) C4'-P energy: -30.286 bonds (distance) P-C4' energy: -46.208 flat angles C4'-P-C4' energy: -39.341 flat angles P-C4'-P energy: -26.667 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: 9 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -191.884942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.884942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.884942 (E_RNA) where: Base-Base interactions energy: -86.255 where: short stacking energy: -69.067 Base-Backbone interact. energy: 2.914 local terms energy: -108.543771 where: bonds (distance) C4'-P energy: -40.742 bonds (distance) P-C4' energy: -31.173 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: 6.496 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: 1, replica: 2 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -795.657818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.657818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.657818 (E_RNA) where: Base-Base interactions energy: -546.654 where: short stacking energy: -246.373 Base-Backbone interact. energy: 0.872 local terms energy: -249.876247 where: bonds (distance) C4'-P energy: -44.422 bonds (distance) P-C4' energy: -44.446 flat angles C4'-P-C4' energy: -55.404 flat angles P-C4'-P energy: -31.069 tors. eta vs tors. theta energy: -74.535 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: 2, replica: 5 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -735.849570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.849570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.849570 (E_RNA) where: Base-Base interactions energy: -490.589 where: short stacking energy: -218.304 Base-Backbone interact. energy: -1.778 local terms energy: -243.482054 where: bonds (distance) C4'-P energy: -35.312 bonds (distance) P-C4' energy: -51.804 flat angles C4'-P-C4' energy: -52.275 flat angles P-C4'-P energy: -37.826 tors. eta vs tors. theta energy: -66.264 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: 4 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -716.682868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.682868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.682868 (E_RNA) where: Base-Base interactions energy: -489.058 where: short stacking energy: -216.878 Base-Backbone interact. energy: -1.431 local terms energy: -226.193835 where: bonds (distance) C4'-P energy: -39.214 bonds (distance) P-C4' energy: -37.572 flat angles C4'-P-C4' energy: -48.950 flat angles P-C4'-P energy: -33.761 tors. eta vs tors. theta energy: -66.696 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: 4, replica: 1 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -710.245636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.245636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.245636 (E_RNA) where: Base-Base interactions energy: -480.054 where: short stacking energy: -219.029 Base-Backbone interact. energy: 1.035 local terms energy: -231.226461 where: bonds (distance) C4'-P energy: -37.364 bonds (distance) P-C4' energy: -48.288 flat angles C4'-P-C4' energy: -47.844 flat angles P-C4'-P energy: -29.797 tors. eta vs tors. theta energy: -67.933 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: 7 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -632.488324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.488324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.488324 (E_RNA) where: Base-Base interactions energy: -421.741 where: short stacking energy: -203.990 Base-Backbone interact. energy: -0.661 local terms energy: -210.086219 where: bonds (distance) C4'-P energy: -40.776 bonds (distance) P-C4' energy: -48.730 flat angles C4'-P-C4' energy: -39.926 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -56.541 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: 10 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -562.572178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.572178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.572178 (E_RNA) where: Base-Base interactions energy: -365.937 where: short stacking energy: -176.342 Base-Backbone interact. energy: -1.331 local terms energy: -195.304063 where: bonds (distance) C4'-P energy: -42.874 bonds (distance) P-C4' energy: -42.012 flat angles C4'-P-C4' energy: -40.026 flat angles P-C4'-P energy: -27.963 tors. eta vs tors. theta energy: -42.429 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: 3 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -456.557958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.557958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.557958 (E_RNA) where: Base-Base interactions energy: -280.966 where: short stacking energy: -150.871 Base-Backbone interact. energy: 0.429 local terms energy: -176.020769 where: bonds (distance) C4'-P energy: -40.355 bonds (distance) P-C4' energy: -35.692 flat angles C4'-P-C4' energy: -38.959 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -38.852 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: 8, replica: 6 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -327.315420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.315420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.315420 (E_RNA) where: Base-Base interactions energy: -177.214 where: short stacking energy: -103.379 Base-Backbone interact. energy: 0.594 local terms energy: -150.695270 where: bonds (distance) C4'-P energy: -38.806 bonds (distance) P-C4' energy: -42.578 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -18.776 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: 8 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -238.354571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.354571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.354571 (E_RNA) where: Base-Base interactions energy: -96.799 where: short stacking energy: -93.365 Base-Backbone interact. energy: 0.342 local terms energy: -141.898199 where: bonds (distance) C4'-P energy: -47.180 bonds (distance) P-C4' energy: -43.606 flat angles C4'-P-C4' energy: -39.812 flat angles P-C4'-P energy: -7.249 tors. eta vs tors. theta energy: -4.051 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: 9 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -207.571384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.571384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.571384 (E_RNA) where: Base-Base interactions energy: -85.663 where: short stacking energy: -76.143 Base-Backbone interact. energy: -0.350 local terms energy: -121.558375 where: bonds (distance) C4'-P energy: -36.904 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -5.275 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: 1, replica: 2 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -782.781071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.781071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.781071 (E_RNA) where: Base-Base interactions energy: -523.819 where: short stacking energy: -226.198 Base-Backbone interact. energy: -2.639 local terms energy: -256.323229 where: bonds (distance) C4'-P energy: -47.384 bonds (distance) P-C4' energy: -48.928 flat angles C4'-P-C4' energy: -53.300 flat angles P-C4'-P energy: -40.191 tors. eta vs tors. theta energy: -66.520 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: 4 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -766.408004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.408004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.408004 (E_RNA) where: Base-Base interactions energy: -512.959 where: short stacking energy: -249.945 Base-Backbone interact. energy: -0.486 local terms energy: -252.962988 where: bonds (distance) C4'-P energy: -43.422 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -51.519 flat angles P-C4'-P energy: -33.913 tors. eta vs tors. theta energy: -76.618 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: 349 Temperature: 1.000000 Total energy: -720.293347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.293347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.293347 (E_RNA) where: Base-Base interactions energy: -485.624 where: short stacking energy: -216.942 Base-Backbone interact. energy: -1.727 local terms energy: -232.942682 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -44.477 flat angles C4'-P-C4' energy: -46.052 flat angles P-C4'-P energy: -35.280 tors. eta vs tors. theta energy: -65.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -718.649499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.649499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.649499 (E_RNA) where: Base-Base interactions energy: -486.299 where: short stacking energy: -220.464 Base-Backbone interact. energy: -1.411 local terms energy: -230.940109 where: bonds (distance) C4'-P energy: -45.462 bonds (distance) P-C4' energy: -32.556 flat angles C4'-P-C4' energy: -52.187 flat angles P-C4'-P energy: -31.027 tors. eta vs tors. theta energy: -69.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -620.177867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.177867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.177867 (E_RNA) where: Base-Base interactions energy: -389.266 where: short stacking energy: -194.382 Base-Backbone interact. energy: -1.129 local terms energy: -229.783151 where: bonds (distance) C4'-P energy: -39.515 bonds (distance) P-C4' energy: -49.125 flat angles C4'-P-C4' energy: -52.676 flat angles P-C4'-P energy: -33.116 tors. eta vs tors. theta energy: -55.351 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: 6, replica: 10 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -567.632943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.632943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.632943 (E_RNA) where: Base-Base interactions energy: -364.469 where: short stacking energy: -158.100 Base-Backbone interact. energy: -0.304 local terms energy: -202.859970 where: bonds (distance) C4'-P energy: -33.814 bonds (distance) P-C4' energy: -45.655 flat angles C4'-P-C4' energy: -46.252 flat angles P-C4'-P energy: -27.561 tors. eta vs tors. theta energy: -49.578 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: 7, replica: 3 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -490.848352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.848352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.848352 (E_RNA) where: Base-Base interactions energy: -313.012 where: short stacking energy: -158.960 Base-Backbone interact. energy: 0.531 local terms energy: -178.367915 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -43.350 flat angles C4'-P-C4' energy: -43.749 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -48.064 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: 6 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -334.716051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.716051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.716051 (E_RNA) where: Base-Base interactions energy: -191.273 where: short stacking energy: -108.324 Base-Backbone interact. energy: -0.519 local terms energy: -142.923937 where: bonds (distance) C4'-P energy: -32.941 bonds (distance) P-C4' energy: -33.499 flat angles C4'-P-C4' energy: -42.645 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -15.367 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: 8 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -219.116404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.116404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.116404 (E_RNA) where: Base-Base interactions energy: -80.692 where: short stacking energy: -74.062 Base-Backbone interact. energy: 6.568 local terms energy: -144.992406 where: bonds (distance) C4'-P energy: -42.723 bonds (distance) P-C4' energy: -43.887 flat angles C4'-P-C4' energy: -36.661 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: 1.932 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: 10, replica: 9 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -209.068873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.068873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.068873 (E_RNA) where: Base-Base interactions energy: -79.708 where: short stacking energy: -68.419 Base-Backbone interact. energy: 0.023 local terms energy: -129.384042 where: bonds (distance) C4'-P energy: -35.569 bonds (distance) P-C4' energy: -43.825 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -0.028 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: 1, replica: 2 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -784.721906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.721906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.721906 (E_RNA) where: Base-Base interactions energy: -537.687 where: short stacking energy: -241.160 Base-Backbone interact. energy: -0.335 local terms energy: -246.699334 where: bonds (distance) C4'-P energy: -39.929 bonds (distance) P-C4' energy: -46.164 flat angles C4'-P-C4' energy: -52.245 flat angles P-C4'-P energy: -36.619 tors. eta vs tors. theta energy: -71.743 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: 4 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -748.519170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.519170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.519170 (E_RNA) where: Base-Base interactions energy: -507.491 where: short stacking energy: -241.905 Base-Backbone interact. energy: -0.740 local terms energy: -240.288501 where: bonds (distance) C4'-P energy: -39.694 bonds (distance) P-C4' energy: -50.277 flat angles C4'-P-C4' energy: -47.749 flat angles P-C4'-P energy: -35.544 tors. eta vs tors. theta energy: -67.025 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: 5 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -713.041085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.041085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.041085 (E_RNA) where: Base-Base interactions energy: -492.055 where: short stacking energy: -221.661 Base-Backbone interact. energy: -1.282 local terms energy: -219.704036 where: bonds (distance) C4'-P energy: -35.216 bonds (distance) P-C4' energy: -43.140 flat angles C4'-P-C4' energy: -51.058 flat angles P-C4'-P energy: -32.145 tors. eta vs tors. theta energy: -58.145 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: 4, replica: 1 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -712.028781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.028781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.028781 (E_RNA) where: Base-Base interactions energy: -487.895 where: short stacking energy: -208.588 Base-Backbone interact. energy: -0.938 local terms energy: -223.195424 where: bonds (distance) C4'-P energy: -46.402 bonds (distance) P-C4' energy: -40.867 flat angles C4'-P-C4' energy: -43.906 flat angles P-C4'-P energy: -35.878 tors. eta vs tors. theta energy: -56.141 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: 7 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -620.198566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.198566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.198566 (E_RNA) where: Base-Base interactions energy: -427.109 where: short stacking energy: -200.223 Base-Backbone interact. energy: -2.509 local terms energy: -190.580848 where: bonds (distance) C4'-P energy: -41.657 bonds (distance) P-C4' energy: -36.269 flat angles C4'-P-C4' energy: -42.312 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -570.994920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.994920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.994920 (E_RNA) where: Base-Base interactions energy: -375.453 where: short stacking energy: -187.386 Base-Backbone interact. energy: -0.228 local terms energy: -195.313516 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -35.052 flat angles C4'-P-C4' energy: -47.407 flat angles P-C4'-P energy: -34.736 tors. eta vs tors. theta energy: -49.391 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: 7, replica: 3 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -479.286685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.286685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.286685 (E_RNA) where: Base-Base interactions energy: -291.989 where: short stacking energy: -142.255 Base-Backbone interact. energy: -0.469 local terms energy: -186.829211 where: bonds (distance) C4'-P energy: -36.332 bonds (distance) P-C4' energy: -47.524 flat angles C4'-P-C4' energy: -44.032 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -33.644 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: 8, replica: 6 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -346.513331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.513331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.513331 (E_RNA) where: Base-Base interactions energy: -201.371 where: short stacking energy: -108.091 Base-Backbone interact. energy: -0.449 local terms energy: -144.693139 where: bonds (distance) C4'-P energy: -30.711 bonds (distance) P-C4' energy: -39.087 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -19.330 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: 9, replica: 9 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -221.370481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.370481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.370481 (E_RNA) where: Base-Base interactions energy: -94.924 where: short stacking energy: -84.181 Base-Backbone interact. energy: 1.417 local terms energy: -127.863414 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -46.545 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -12.401 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: 8 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -204.488100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.488100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.488100 (E_RNA) where: Base-Base interactions energy: -80.059 where: short stacking energy: -70.882 Base-Backbone interact. energy: 4.463 local terms energy: -128.891982 where: bonds (distance) C4'-P energy: -36.282 bonds (distance) P-C4' energy: -50.546 flat angles C4'-P-C4' energy: -20.784 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: 0.844 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: 1, replica: 2 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -783.858005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.858005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.858005 (E_RNA) where: Base-Base interactions energy: -537.572 where: short stacking energy: -236.603 Base-Backbone interact. energy: -0.418 local terms energy: -245.867887 where: bonds (distance) C4'-P energy: -40.525 bonds (distance) P-C4' energy: -41.371 flat angles C4'-P-C4' energy: -51.278 flat angles P-C4'-P energy: -42.435 tors. eta vs tors. theta energy: -70.259 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: 4 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -744.100557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.100557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.100557 (E_RNA) where: Base-Base interactions energy: -488.032 where: short stacking energy: -242.594 Base-Backbone interact. energy: -0.328 local terms energy: -255.740609 where: bonds (distance) C4'-P energy: -44.520 bonds (distance) P-C4' energy: -43.299 flat angles C4'-P-C4' energy: -53.692 flat angles P-C4'-P energy: -39.275 tors. eta vs tors. theta energy: -74.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -735.082157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.082157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.082157 (E_RNA) where: Base-Base interactions energy: -495.045 where: short stacking energy: -224.665 Base-Backbone interact. energy: -1.365 local terms energy: -238.672176 where: bonds (distance) C4'-P energy: -41.619 bonds (distance) P-C4' energy: -47.866 flat angles C4'-P-C4' energy: -50.477 flat angles P-C4'-P energy: -28.998 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: 4, replica: 1 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -704.946432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.946432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.946432 (E_RNA) where: Base-Base interactions energy: -473.760 where: short stacking energy: -213.570 Base-Backbone interact. energy: -0.568 local terms energy: -230.617974 where: bonds (distance) C4'-P energy: -43.572 bonds (distance) P-C4' energy: -48.829 flat angles C4'-P-C4' energy: -46.789 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -63.725 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: 7 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -646.132203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.132203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.132203 (E_RNA) where: Base-Base interactions energy: -422.730 where: short stacking energy: -203.004 Base-Backbone interact. energy: -0.197 local terms energy: -223.205505 where: bonds (distance) C4'-P energy: -47.528 bonds (distance) P-C4' energy: -44.329 flat angles C4'-P-C4' energy: -46.534 flat angles P-C4'-P energy: -28.089 tors. eta vs tors. theta energy: -56.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -552.494099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.494099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.494099 (E_RNA) where: Base-Base interactions energy: -359.311 where: short stacking energy: -177.390 Base-Backbone interact. energy: -0.492 local terms energy: -192.691116 where: bonds (distance) C4'-P energy: -37.232 bonds (distance) P-C4' energy: -34.517 flat angles C4'-P-C4' energy: -43.986 flat angles P-C4'-P energy: -32.884 tors. eta vs tors. theta energy: -44.071 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: 7, replica: 3 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -502.289441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.289441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.289441 (E_RNA) where: Base-Base interactions energy: -310.955 where: short stacking energy: -153.898 Base-Backbone interact. energy: -0.772 local terms energy: -190.562338 where: bonds (distance) C4'-P energy: -43.289 bonds (distance) P-C4' energy: -42.901 flat angles C4'-P-C4' energy: -40.858 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -37.351 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: 6 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -330.187437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.187437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.187437 (E_RNA) where: Base-Base interactions energy: -161.571 where: short stacking energy: -105.064 Base-Backbone interact. energy: -0.151 local terms energy: -168.465931 where: bonds (distance) C4'-P energy: -41.008 bonds (distance) P-C4' energy: -46.738 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -31.000 tors. eta vs tors. theta energy: -17.965 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: 9 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -220.533322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.533322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.533322 (E_RNA) where: Base-Base interactions energy: -83.481 where: short stacking energy: -81.568 Base-Backbone interact. energy: 0.912 local terms energy: -137.963885 where: bonds (distance) C4'-P energy: -42.825 bonds (distance) P-C4' energy: -40.901 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -3.525 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: 10, replica: 8 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -215.177800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.177800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.177800 (E_RNA) where: Base-Base interactions energy: -79.304 where: short stacking energy: -64.632 Base-Backbone interact. energy: 1.377 local terms energy: -137.250018 where: bonds (distance) C4'-P energy: -46.577 bonds (distance) P-C4' energy: -48.860 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: 9.462 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: 2 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -802.662909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.662909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.662909 (E_RNA) where: Base-Base interactions energy: -547.686 where: short stacking energy: -245.714 Base-Backbone interact. energy: -1.195 local terms energy: -253.781749 where: bonds (distance) C4'-P energy: -45.843 bonds (distance) P-C4' energy: -43.357 flat angles C4'-P-C4' energy: -51.656 flat angles P-C4'-P energy: -39.632 tors. eta vs tors. theta energy: -73.293 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: 2, replica: 4 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -729.820509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.820509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.820509 (E_RNA) where: Base-Base interactions energy: -475.912 where: short stacking energy: -242.249 Base-Backbone interact. energy: -0.103 local terms energy: -253.806129 where: bonds (distance) C4'-P energy: -40.891 bonds (distance) P-C4' energy: -45.374 flat angles C4'-P-C4' energy: -55.873 flat angles P-C4'-P energy: -38.833 tors. eta vs tors. theta energy: -72.835 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: 5 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -723.193514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.193514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.193514 (E_RNA) where: Base-Base interactions energy: -477.126 where: short stacking energy: -215.863 Base-Backbone interact. energy: -0.941 local terms energy: -245.126449 where: bonds (distance) C4'-P energy: -44.005 bonds (distance) P-C4' energy: -49.917 flat angles C4'-P-C4' energy: -50.647 flat angles P-C4'-P energy: -34.340 tors. eta vs tors. theta energy: -66.217 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: 1 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -708.137941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.137941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.137941 (E_RNA) where: Base-Base interactions energy: -484.394 where: short stacking energy: -229.342 Base-Backbone interact. energy: -0.718 local terms energy: -223.026498 where: bonds (distance) C4'-P energy: -41.037 bonds (distance) P-C4' energy: -40.657 flat angles C4'-P-C4' energy: -41.575 flat angles P-C4'-P energy: -30.702 tors. eta vs tors. theta energy: -69.056 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: 5, replica: 7 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -638.310427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.310427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.310427 (E_RNA) where: Base-Base interactions energy: -417.853 where: short stacking energy: -194.621 Base-Backbone interact. energy: -3.151 local terms energy: -217.306567 where: bonds (distance) C4'-P energy: -44.072 bonds (distance) P-C4' energy: -40.463 flat angles C4'-P-C4' energy: -44.400 flat angles P-C4'-P energy: -32.210 tors. eta vs tors. theta energy: -56.162 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: 6, replica: 10 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -581.374348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.374348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.374348 (E_RNA) where: Base-Base interactions energy: -380.643 where: short stacking energy: -179.128 Base-Backbone interact. energy: -0.376 local terms energy: -200.356178 where: bonds (distance) C4'-P energy: -37.620 bonds (distance) P-C4' energy: -41.817 flat angles C4'-P-C4' energy: -39.835 flat angles P-C4'-P energy: -30.496 tors. eta vs tors. theta energy: -50.588 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: 7, replica: 3 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -484.614452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.614452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.614452 (E_RNA) where: Base-Base interactions energy: -306.575 where: short stacking energy: -156.773 Base-Backbone interact. energy: -1.453 local terms energy: -176.585940 where: bonds (distance) C4'-P energy: -39.032 bonds (distance) P-C4' energy: -47.666 flat angles C4'-P-C4' energy: -42.183 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -29.792 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: 8, replica: 6 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -301.936625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.936625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.936625 (E_RNA) where: Base-Base interactions energy: -158.020 where: short stacking energy: -92.714 Base-Backbone interact. energy: 3.153 local terms energy: -147.069624 where: bonds (distance) C4'-P energy: -39.089 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -39.088 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -13.305 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: 9 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -228.673816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.673816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.673816 (E_RNA) where: Base-Base interactions energy: -84.480 where: short stacking energy: -79.036 Base-Backbone interact. energy: -0.627 local terms energy: -143.566152 where: bonds (distance) C4'-P energy: -38.468 bonds (distance) P-C4' energy: -43.612 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -0.927 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: 10, replica: 8 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -207.120981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.120981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.120981 (E_RNA) where: Base-Base interactions energy: -92.511 where: short stacking energy: -73.413 Base-Backbone interact. energy: -1.361 local terms energy: -113.248737 where: bonds (distance) C4'-P energy: -42.645 bonds (distance) P-C4' energy: -32.790 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: 12.538 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: 2 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -801.576370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.576370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.576370 (E_RNA) where: Base-Base interactions energy: -535.698 where: short stacking energy: -248.258 Base-Backbone interact. energy: -0.712 local terms energy: -265.166628 where: bonds (distance) C4'-P energy: -44.687 bonds (distance) P-C4' energy: -51.536 flat angles C4'-P-C4' energy: -50.865 flat angles P-C4'-P energy: -42.561 tors. eta vs tors. theta energy: -75.517 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: 2, replica: 4 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -743.688573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.688573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.688573 (E_RNA) where: Base-Base interactions energy: -492.078 where: short stacking energy: -238.980 Base-Backbone interact. energy: 1.909 local terms energy: -253.519405 where: bonds (distance) C4'-P energy: -43.667 bonds (distance) P-C4' energy: -44.692 flat angles C4'-P-C4' energy: -52.252 flat angles P-C4'-P energy: -39.961 tors. eta vs tors. theta energy: -72.947 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: 3, replica: 5 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -752.485197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.485197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.485197 (E_RNA) where: Base-Base interactions energy: -520.884 where: short stacking energy: -233.910 Base-Backbone interact. energy: -0.412 local terms energy: -231.188377 where: bonds (distance) C4'-P energy: -44.745 bonds (distance) P-C4' energy: -36.678 flat angles C4'-P-C4' energy: -47.511 flat angles P-C4'-P energy: -33.791 tors. eta vs tors. theta energy: -68.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -702.539542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.539542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.539542 (E_RNA) where: Base-Base interactions energy: -482.685 where: short stacking energy: -220.693 Base-Backbone interact. energy: -1.782 local terms energy: -218.072975 where: bonds (distance) C4'-P energy: -33.500 bonds (distance) P-C4' energy: -40.942 flat angles C4'-P-C4' energy: -46.235 flat angles P-C4'-P energy: -33.776 tors. eta vs tors. theta energy: -63.620 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: 7 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -647.105597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.105597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.105597 (E_RNA) where: Base-Base interactions energy: -422.726 where: short stacking energy: -205.702 Base-Backbone interact. energy: -1.079 local terms energy: -223.300524 where: bonds (distance) C4'-P energy: -33.775 bonds (distance) P-C4' energy: -46.976 flat angles C4'-P-C4' energy: -46.178 flat angles P-C4'-P energy: -31.124 tors. eta vs tors. theta energy: -65.248 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: 6, replica: 10 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -610.363054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.363054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.363054 (E_RNA) where: Base-Base interactions energy: -392.528 where: short stacking energy: -189.850 Base-Backbone interact. energy: -0.512 local terms energy: -217.323414 where: bonds (distance) C4'-P energy: -45.087 bonds (distance) P-C4' energy: -41.708 flat angles C4'-P-C4' energy: -39.339 flat angles P-C4'-P energy: -35.910 tors. eta vs tors. theta energy: -55.279 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: 3 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -475.642279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.642279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.642279 (E_RNA) where: Base-Base interactions energy: -294.568 where: short stacking energy: -147.839 Base-Backbone interact. energy: -1.037 local terms energy: -180.037398 where: bonds (distance) C4'-P energy: -39.294 bonds (distance) P-C4' energy: -38.145 flat angles C4'-P-C4' energy: -41.663 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -34.719 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: 6 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -316.179559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.179559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.179559 (E_RNA) where: Base-Base interactions energy: -155.609 where: short stacking energy: -84.286 Base-Backbone interact. energy: -0.855 local terms energy: -159.714948 where: bonds (distance) C4'-P energy: -45.895 bonds (distance) P-C4' energy: -50.397 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -30.981 tors. eta vs tors. theta energy: -1.731 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: 9, replica: 9 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -226.903609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.903609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.903609 (E_RNA) where: Base-Base interactions energy: -94.345 where: short stacking energy: -92.818 Base-Backbone interact. energy: 1.279 local terms energy: -133.837876 where: bonds (distance) C4'-P energy: -45.104 bonds (distance) P-C4' energy: -32.596 flat angles C4'-P-C4' energy: -38.952 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -1.767 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: 10, replica: 8 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -215.711056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.711056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.711056 (E_RNA) where: Base-Base interactions energy: -98.710 where: short stacking energy: -57.302 Base-Backbone interact. energy: 1.726 local terms energy: -118.727226 where: bonds (distance) C4'-P energy: -31.605 bonds (distance) P-C4' energy: -41.404 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: 8.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -789.877237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.877237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.877237 (E_RNA) where: Base-Base interactions energy: -538.836 where: short stacking energy: -243.374 Base-Backbone interact. energy: -1.217 local terms energy: -249.824297 where: bonds (distance) C4'-P energy: -43.930 bonds (distance) P-C4' energy: -39.526 flat angles C4'-P-C4' energy: -55.529 flat angles P-C4'-P energy: -36.823 tors. eta vs tors. theta energy: -74.017 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: 2, replica: 4 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -745.836396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.836396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.836396 (E_RNA) where: Base-Base interactions energy: -505.527 where: short stacking energy: -247.353 Base-Backbone interact. energy: -1.499 local terms energy: -238.810606 where: bonds (distance) C4'-P energy: -39.554 bonds (distance) P-C4' energy: -36.871 flat angles C4'-P-C4' energy: -48.435 flat angles P-C4'-P energy: -40.435 tors. eta vs tors. theta energy: -73.516 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: 5 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -731.604605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.604605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.604605 (E_RNA) where: Base-Base interactions energy: -479.376 where: short stacking energy: -223.606 Base-Backbone interact. energy: -2.163 local terms energy: -250.065576 where: bonds (distance) C4'-P energy: -44.070 bonds (distance) P-C4' energy: -44.959 flat angles C4'-P-C4' energy: -51.041 flat angles P-C4'-P energy: -34.149 tors. eta vs tors. theta energy: -75.847 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: 4, replica: 1 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -713.764510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.764510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.764510 (E_RNA) where: Base-Base interactions energy: -478.010 where: short stacking energy: -205.099 Base-Backbone interact. energy: -1.436 local terms energy: -234.318453 where: bonds (distance) C4'-P energy: -48.413 bonds (distance) P-C4' energy: -45.529 flat angles C4'-P-C4' energy: -45.649 flat angles P-C4'-P energy: -33.649 tors. eta vs tors. theta energy: -61.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -673.713477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.713477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.713477 (E_RNA) where: Base-Base interactions energy: -447.979 where: short stacking energy: -215.648 Base-Backbone interact. energy: -0.904 local terms energy: -224.830799 where: bonds (distance) C4'-P energy: -39.378 bonds (distance) P-C4' energy: -37.795 flat angles C4'-P-C4' energy: -50.610 flat angles P-C4'-P energy: -27.627 tors. eta vs tors. theta energy: -69.420 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: 6, replica: 10 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -615.496202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.496202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.496202 (E_RNA) where: Base-Base interactions energy: -415.774 where: short stacking energy: -196.923 Base-Backbone interact. energy: -0.156 local terms energy: -199.566201 where: bonds (distance) C4'-P energy: -41.969 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -43.623 flat angles P-C4'-P energy: -30.555 tors. eta vs tors. theta energy: -51.878 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: 7, replica: 3 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -485.211792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.211792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.211792 (E_RNA) where: Base-Base interactions energy: -314.964 where: short stacking energy: -168.403 Base-Backbone interact. energy: -0.338 local terms energy: -169.909371 where: bonds (distance) C4'-P energy: -34.584 bonds (distance) P-C4' energy: -38.709 flat angles C4'-P-C4' energy: -37.159 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -32.416 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: 8, replica: 6 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -315.611182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.611182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.611182 (E_RNA) where: Base-Base interactions energy: -164.101 where: short stacking energy: -84.954 Base-Backbone interact. energy: -1.055 local terms energy: -150.455458 where: bonds (distance) C4'-P energy: -42.235 bonds (distance) P-C4' energy: -39.977 flat angles C4'-P-C4' energy: -42.938 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -0.045 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: 8 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -212.857241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.857241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.857241 (E_RNA) where: Base-Base interactions energy: -91.494 where: short stacking energy: -65.086 Base-Backbone interact. energy: 0.806 local terms energy: -122.169065 where: bonds (distance) C4'-P energy: -37.420 bonds (distance) P-C4' energy: -45.488 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: 7.693 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: 9 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -207.895348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.895348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.895348 (E_RNA) where: Base-Base interactions energy: -75.938 where: short stacking energy: -67.191 Base-Backbone interact. energy: 1.770 local terms energy: -133.727500 where: bonds (distance) C4'-P energy: -35.673 bonds (distance) P-C4' energy: -45.614 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: 4.317 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: 1, replica: 2 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -794.719052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.719052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.719052 (E_RNA) where: Base-Base interactions energy: -544.506 where: short stacking energy: -244.005 Base-Backbone interact. energy: -0.621 local terms energy: -249.592088 where: bonds (distance) C4'-P energy: -46.369 bonds (distance) P-C4' energy: -46.732 flat angles C4'-P-C4' energy: -51.330 flat angles P-C4'-P energy: -33.187 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: 2, replica: 4 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -761.050596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.050596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.050596 (E_RNA) where: Base-Base interactions energy: -506.112 where: short stacking energy: -231.358 Base-Backbone interact. energy: -0.377 local terms energy: -254.562262 where: bonds (distance) C4'-P energy: -47.270 bonds (distance) P-C4' energy: -42.023 flat angles C4'-P-C4' energy: -50.143 flat angles P-C4'-P energy: -41.596 tors. eta vs tors. theta energy: -73.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -740.199748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.199748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.199748 (E_RNA) where: Base-Base interactions energy: -512.296 where: short stacking energy: -212.230 Base-Backbone interact. energy: -0.044 local terms energy: -227.859801 where: bonds (distance) C4'-P energy: -42.327 bonds (distance) P-C4' energy: -39.163 flat angles C4'-P-C4' energy: -49.662 flat angles P-C4'-P energy: -27.906 tors. eta vs tors. theta energy: -68.802 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: 4, replica: 7 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -688.640283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.640283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.640283 (E_RNA) where: Base-Base interactions energy: -451.870 where: short stacking energy: -229.146 Base-Backbone interact. energy: -0.005 local terms energy: -236.765915 where: bonds (distance) C4'-P energy: -46.980 bonds (distance) P-C4' energy: -40.798 flat angles C4'-P-C4' energy: -46.414 flat angles P-C4'-P energy: -32.896 tors. eta vs tors. theta energy: -69.678 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: 1 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -678.761649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.761649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.761649 (E_RNA) where: Base-Base interactions energy: -470.174 where: short stacking energy: -214.589 Base-Backbone interact. energy: -0.855 local terms energy: -207.732967 where: bonds (distance) C4'-P energy: -36.626 bonds (distance) P-C4' energy: -38.198 flat angles C4'-P-C4' energy: -47.637 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -59.077 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: 6, replica: 10 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -596.108654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.108654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.108654 (E_RNA) where: Base-Base interactions energy: -398.462 where: short stacking energy: -176.465 Base-Backbone interact. energy: -0.351 local terms energy: -197.295382 where: bonds (distance) C4'-P energy: -33.484 bonds (distance) P-C4' energy: -44.020 flat angles C4'-P-C4' energy: -43.980 flat angles P-C4'-P energy: -26.561 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: 3 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -531.000666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.000666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.000666 (E_RNA) where: Base-Base interactions energy: -336.709 where: short stacking energy: -165.769 Base-Backbone interact. energy: -2.722 local terms energy: -191.568925 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -44.536 flat angles C4'-P-C4' energy: -37.689 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -46.820 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: 6 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -320.969257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.969257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.969257 (E_RNA) where: Base-Base interactions energy: -174.791 where: short stacking energy: -84.585 Base-Backbone interact. energy: -0.571 local terms energy: -145.607808 where: bonds (distance) C4'-P energy: -45.160 bonds (distance) P-C4' energy: -41.167 flat angles C4'-P-C4' energy: -39.551 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -2.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -251.961218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.961218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.961218 (E_RNA) where: Base-Base interactions energy: -107.782 where: short stacking energy: -85.148 Base-Backbone interact. energy: -0.045 local terms energy: -144.134299 where: bonds (distance) C4'-P energy: -39.230 bonds (distance) P-C4' energy: -42.838 flat angles C4'-P-C4' energy: -36.923 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -1.190 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: 9 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -198.092360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.092360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.092360 (E_RNA) where: Base-Base interactions energy: -68.854 where: short stacking energy: -62.993 Base-Backbone interact. energy: -0.772 local terms energy: -128.466405 where: bonds (distance) C4'-P energy: -31.539 bonds (distance) P-C4' energy: -37.577 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -4.295 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: 1, replica: 2 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -779.202849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.202849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.202849 (E_RNA) where: Base-Base interactions energy: -528.175 where: short stacking energy: -237.910 Base-Backbone interact. energy: -0.528 local terms energy: -250.499318 where: bonds (distance) C4'-P energy: -44.094 bonds (distance) P-C4' energy: -46.515 flat angles C4'-P-C4' energy: -48.851 flat angles P-C4'-P energy: -38.907 tors. eta vs tors. theta energy: -72.132 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: 4 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -747.612586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.612586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.612586 (E_RNA) where: Base-Base interactions energy: -503.595 where: short stacking energy: -237.760 Base-Backbone interact. energy: 0.810 local terms energy: -244.827182 where: bonds (distance) C4'-P energy: -47.564 bonds (distance) P-C4' energy: -44.504 flat angles C4'-P-C4' energy: -48.988 flat angles P-C4'-P energy: -39.340 tors. eta vs tors. theta energy: -64.430 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: 7 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -713.629246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.629246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.629246 (E_RNA) where: Base-Base interactions energy: -462.503 where: short stacking energy: -217.986 Base-Backbone interact. energy: -0.223 local terms energy: -250.903692 where: bonds (distance) C4'-P energy: -44.669 bonds (distance) P-C4' energy: -47.949 flat angles C4'-P-C4' energy: -56.222 flat angles P-C4'-P energy: -29.743 tors. eta vs tors. theta energy: -72.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -726.948620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.948620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.948620 (E_RNA) where: Base-Base interactions energy: -483.920 where: short stacking energy: -231.399 Base-Backbone interact. energy: -0.963 local terms energy: -242.065926 where: bonds (distance) C4'-P energy: -45.661 bonds (distance) P-C4' energy: -37.067 flat angles C4'-P-C4' energy: -51.474 flat angles P-C4'-P energy: -37.125 tors. eta vs tors. theta energy: -70.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -686.726583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.726583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.726583 (E_RNA) where: Base-Base interactions energy: -466.149 where: short stacking energy: -205.731 Base-Backbone interact. energy: 1.952 local terms energy: -222.529837 where: bonds (distance) C4'-P energy: -42.170 bonds (distance) P-C4' energy: -41.066 flat angles C4'-P-C4' energy: -49.108 flat angles P-C4'-P energy: -28.908 tors. eta vs tors. theta energy: -61.278 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: 10 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -595.005511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.005511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.005511 (E_RNA) where: Base-Base interactions energy: -394.128 where: short stacking energy: -172.321 Base-Backbone interact. energy: -1.211 local terms energy: -199.666547 where: bonds (distance) C4'-P energy: -39.119 bonds (distance) P-C4' energy: -41.602 flat angles C4'-P-C4' energy: -47.095 flat angles P-C4'-P energy: -29.777 tors. eta vs tors. theta energy: -42.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -531.568938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.568938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.568938 (E_RNA) where: Base-Base interactions energy: -343.527 where: short stacking energy: -163.193 Base-Backbone interact. energy: 2.683 local terms energy: -190.724332 where: bonds (distance) C4'-P energy: -32.368 bonds (distance) P-C4' energy: -49.440 flat angles C4'-P-C4' energy: -44.964 flat angles P-C4'-P energy: -30.787 tors. eta vs tors. theta energy: -33.165 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: 8, replica: 6 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -324.761966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.761966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.761966 (E_RNA) where: Base-Base interactions energy: -173.948 where: short stacking energy: -106.414 Base-Backbone interact. energy: -0.908 local terms energy: -149.906439 where: bonds (distance) C4'-P energy: -39.978 bonds (distance) P-C4' energy: -31.813 flat angles C4'-P-C4' energy: -41.359 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -19.278 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: 9, replica: 9 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -232.041499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.041499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.041499 (E_RNA) where: Base-Base interactions energy: -107.823 where: short stacking energy: -77.775 Base-Backbone interact. energy: 1.277 local terms energy: -125.496237 where: bonds (distance) C4'-P energy: -33.760 bonds (distance) P-C4' energy: -40.492 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: 0.153 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: 10, replica: 8 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -214.394364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.394364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.394364 (E_RNA) where: Base-Base interactions energy: -86.918 where: short stacking energy: -66.741 Base-Backbone interact. energy: -1.020 local terms energy: -126.455990 where: bonds (distance) C4'-P energy: -37.818 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -38.035 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: 0.900 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: 1, replica: 2 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -794.505180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.505180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.505180 (E_RNA) where: Base-Base interactions energy: -529.310 where: short stacking energy: -237.090 Base-Backbone interact. energy: -0.691 local terms energy: -264.504135 where: bonds (distance) C4'-P energy: -44.688 bonds (distance) P-C4' energy: -46.120 flat angles C4'-P-C4' energy: -52.192 flat angles P-C4'-P energy: -43.628 tors. eta vs tors. theta energy: -77.876 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: 2, replica: 4 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -741.878699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.878699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.878699 (E_RNA) where: Base-Base interactions energy: -493.334 where: short stacking energy: -230.511 Base-Backbone interact. energy: -0.620 local terms energy: -247.924475 where: bonds (distance) C4'-P energy: -44.076 bonds (distance) P-C4' energy: -48.177 flat angles C4'-P-C4' energy: -52.189 flat angles P-C4'-P energy: -37.821 tors. eta vs tors. theta energy: -65.663 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: 7 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -711.090123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.090123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.090123 (E_RNA) where: Base-Base interactions energy: -467.064 where: short stacking energy: -236.640 Base-Backbone interact. energy: -0.729 local terms energy: -243.296888 where: bonds (distance) C4'-P energy: -41.311 bonds (distance) P-C4' energy: -44.564 flat angles C4'-P-C4' energy: -48.881 flat angles P-C4'-P energy: -33.325 tors. eta vs tors. theta energy: -75.216 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: 4, replica: 5 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -721.837187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.837187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.837187 (E_RNA) where: Base-Base interactions energy: -493.510 where: short stacking energy: -219.544 Base-Backbone interact. energy: 0.033 local terms energy: -228.360574 where: bonds (distance) C4'-P energy: -52.891 bonds (distance) P-C4' energy: -41.024 flat angles C4'-P-C4' energy: -40.850 flat angles P-C4'-P energy: -32.501 tors. eta vs tors. theta energy: -61.094 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: 5, replica: 1 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -699.223416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.223416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.223416 (E_RNA) where: Base-Base interactions energy: -475.065 where: short stacking energy: -218.770 Base-Backbone interact. energy: -0.279 local terms energy: -223.879416 where: bonds (distance) C4'-P energy: -37.135 bonds (distance) P-C4' energy: -41.109 flat angles C4'-P-C4' energy: -48.239 flat angles P-C4'-P energy: -30.040 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: 6, replica: 10 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -582.275866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.275866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.275866 (E_RNA) where: Base-Base interactions energy: -379.651 where: short stacking energy: -174.032 Base-Backbone interact. energy: -0.512 local terms energy: -202.112575 where: bonds (distance) C4'-P energy: -44.286 bonds (distance) P-C4' energy: -36.878 flat angles C4'-P-C4' energy: -42.931 flat angles P-C4'-P energy: -28.927 tors. eta vs tors. theta energy: -49.091 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: 3 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -540.451317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.451317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.451317 (E_RNA) where: Base-Base interactions energy: -351.205 where: short stacking energy: -169.332 Base-Backbone interact. energy: -2.244 local terms energy: -187.001706 where: bonds (distance) C4'-P energy: -36.618 bonds (distance) P-C4' energy: -46.943 flat angles C4'-P-C4' energy: -37.471 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -39.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -307.901366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.901366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.901366 (E_RNA) where: Base-Base interactions energy: -148.644 where: short stacking energy: -78.003 Base-Backbone interact. energy: -0.848 local terms energy: -158.409790 where: bonds (distance) C4'-P energy: -40.165 bonds (distance) P-C4' energy: -40.778 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -38.305 tors. eta vs tors. theta energy: -4.694 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: 9 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -227.608735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.608735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.608735 (E_RNA) where: Base-Base interactions energy: -95.711 where: short stacking energy: -77.394 Base-Backbone interact. energy: 1.038 local terms energy: -132.936134 where: bonds (distance) C4'-P energy: -36.905 bonds (distance) P-C4' energy: -40.757 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -15.270 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: 8 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -199.544502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.544502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.544502 (E_RNA) where: Base-Base interactions energy: -65.953 where: short stacking energy: -59.988 Base-Backbone interact. energy: 1.257 local terms energy: -134.848642 where: bonds (distance) C4'-P energy: -35.447 bonds (distance) P-C4' energy: -45.611 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -28.233 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: 1, replica: 2 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -789.836772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.836772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.836772 (E_RNA) where: Base-Base interactions energy: -531.610 where: short stacking energy: -242.355 Base-Backbone interact. energy: -0.519 local terms energy: -257.707314 where: bonds (distance) C4'-P energy: -50.907 bonds (distance) P-C4' energy: -48.786 flat angles C4'-P-C4' energy: -52.274 flat angles P-C4'-P energy: -34.133 tors. eta vs tors. theta energy: -71.608 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: 2, replica: 4 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -754.353003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.353003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.353003 (E_RNA) where: Base-Base interactions energy: -509.860 where: short stacking energy: -227.694 Base-Backbone interact. energy: -1.535 local terms energy: -242.958343 where: bonds (distance) C4'-P energy: -51.368 bonds (distance) P-C4' energy: -43.883 flat angles C4'-P-C4' energy: -44.935 flat angles P-C4'-P energy: -35.311 tors. eta vs tors. theta energy: -67.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -745.813053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.813053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.813053 (E_RNA) where: Base-Base interactions energy: -515.497 where: short stacking energy: -220.307 Base-Backbone interact. energy: -1.923 local terms energy: -228.392886 where: bonds (distance) C4'-P energy: -44.278 bonds (distance) P-C4' energy: -46.994 flat angles C4'-P-C4' energy: -41.007 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -73.380 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: 4, replica: 7 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -681.712105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.712105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.712105 (E_RNA) where: Base-Base interactions energy: -455.939 where: short stacking energy: -219.683 Base-Backbone interact. energy: -1.361 local terms energy: -224.412319 where: bonds (distance) C4'-P energy: -46.311 bonds (distance) P-C4' energy: -35.066 flat angles C4'-P-C4' energy: -48.552 flat angles P-C4'-P energy: -29.011 tors. eta vs tors. theta energy: -65.472 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: 1 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -684.519238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.519238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.519238 (E_RNA) where: Base-Base interactions energy: -440.789 where: short stacking energy: -205.458 Base-Backbone interact. energy: -0.954 local terms energy: -242.776534 where: bonds (distance) C4'-P energy: -46.327 bonds (distance) P-C4' energy: -44.138 flat angles C4'-P-C4' energy: -51.043 flat angles P-C4'-P energy: -34.858 tors. eta vs tors. theta energy: -66.412 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: 6, replica: 10 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -581.657643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.657643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.657643 (E_RNA) where: Base-Base interactions energy: -390.645 where: short stacking energy: -181.999 Base-Backbone interact. energy: -0.004 local terms energy: -191.008748 where: bonds (distance) C4'-P energy: -33.409 bonds (distance) P-C4' energy: -47.306 flat angles C4'-P-C4' energy: -39.506 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -48.132 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: 7, replica: 3 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -562.241026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.241026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.241026 (E_RNA) where: Base-Base interactions energy: -358.787 where: short stacking energy: -178.218 Base-Backbone interact. energy: 0.313 local terms energy: -203.766570 where: bonds (distance) C4'-P energy: -42.226 bonds (distance) P-C4' energy: -36.060 flat angles C4'-P-C4' energy: -41.433 flat angles P-C4'-P energy: -33.732 tors. eta vs tors. theta energy: -50.316 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: 8, replica: 6 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -300.207941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.207941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.207941 (E_RNA) where: Base-Base interactions energy: -153.381 where: short stacking energy: -88.625 Base-Backbone interact. energy: -0.939 local terms energy: -145.887658 where: bonds (distance) C4'-P energy: -40.875 bonds (distance) P-C4' energy: -41.632 flat angles C4'-P-C4' energy: -24.142 flat angles P-C4'-P energy: -27.785 tors. eta vs tors. theta energy: -11.453 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: 9, replica: 9 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -226.047598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.047598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.047598 (E_RNA) where: Base-Base interactions energy: -90.768 where: short stacking energy: -83.609 Base-Backbone interact. energy: -0.094 local terms energy: -135.186097 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -47.116 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -22.008 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: 10, replica: 8 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -213.690476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.690476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.690476 (E_RNA) where: Base-Base interactions energy: -72.404 where: short stacking energy: -71.670 Base-Backbone interact. energy: -0.362 local terms energy: -140.924002 where: bonds (distance) C4'-P energy: -40.894 bonds (distance) P-C4' energy: -39.935 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -4.879 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: 2 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -803.326299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.326299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.326299 (E_RNA) where: Base-Base interactions energy: -549.000 where: short stacking energy: -249.750 Base-Backbone interact. energy: -1.498 local terms energy: -252.828653 where: bonds (distance) C4'-P energy: -42.596 bonds (distance) P-C4' energy: -45.699 flat angles C4'-P-C4' energy: -51.817 flat angles P-C4'-P energy: -42.686 tors. eta vs tors. theta energy: -70.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -764.141737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.141737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.141737 (E_RNA) where: Base-Base interactions energy: -521.547 where: short stacking energy: -236.450 Base-Backbone interact. energy: -0.291 local terms energy: -242.304295 where: bonds (distance) C4'-P energy: -44.284 bonds (distance) P-C4' energy: -41.141 flat angles C4'-P-C4' energy: -52.786 flat angles P-C4'-P energy: -31.766 tors. eta vs tors. theta energy: -72.327 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: 3, replica: 4 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -733.436400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.436400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.436400 (E_RNA) where: Base-Base interactions energy: -494.859 where: short stacking energy: -218.959 Base-Backbone interact. energy: -0.952 local terms energy: -237.625678 where: bonds (distance) C4'-P energy: -53.255 bonds (distance) P-C4' energy: -37.378 flat angles C4'-P-C4' energy: -51.220 flat angles P-C4'-P energy: -32.611 tors. eta vs tors. theta energy: -63.162 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: 4, replica: 1 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -705.137842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.137842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.137842 (E_RNA) where: Base-Base interactions energy: -472.244 where: short stacking energy: -207.030 Base-Backbone interact. energy: -0.265 local terms energy: -232.628724 where: bonds (distance) C4'-P energy: -38.835 bonds (distance) P-C4' energy: -43.964 flat angles C4'-P-C4' energy: -51.254 flat angles P-C4'-P energy: -32.928 tors. eta vs tors. theta energy: -65.648 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: 7 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -662.645257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.645257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.645257 (E_RNA) where: Base-Base interactions energy: -439.677 where: short stacking energy: -213.299 Base-Backbone interact. energy: -0.650 local terms energy: -222.317841 where: bonds (distance) C4'-P energy: -32.791 bonds (distance) P-C4' energy: -40.042 flat angles C4'-P-C4' energy: -50.878 flat angles P-C4'-P energy: -29.523 tors. eta vs tors. theta energy: -69.083 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: 6, replica: 10 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -566.148616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.148616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.148616 (E_RNA) where: Base-Base interactions energy: -354.803 where: short stacking energy: -167.285 Base-Backbone interact. energy: -0.262 local terms energy: -211.083630 where: bonds (distance) C4'-P energy: -36.381 bonds (distance) P-C4' energy: -47.173 flat angles C4'-P-C4' energy: -46.591 flat angles P-C4'-P energy: -27.811 tors. eta vs tors. theta energy: -53.127 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: 3 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -557.514737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.514737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.514737 (E_RNA) where: Base-Base interactions energy: -368.804 where: short stacking energy: -182.294 Base-Backbone interact. energy: 1.136 local terms energy: -189.846460 where: bonds (distance) C4'-P energy: -37.135 bonds (distance) P-C4' energy: -40.634 flat angles C4'-P-C4' energy: -39.454 flat angles P-C4'-P energy: -30.036 tors. eta vs tors. theta energy: -42.586 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: 8, replica: 6 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -284.539751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.539751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.539751 (E_RNA) where: Base-Base interactions energy: -152.189 where: short stacking energy: -87.416 Base-Backbone interact. energy: -0.603 local terms energy: -131.747932 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -34.594 flat angles C4'-P-C4' energy: -39.790 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -6.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -240.288633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.288633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.288633 (E_RNA) where: Base-Base interactions energy: -90.028 where: short stacking energy: -68.556 Base-Backbone interact. energy: -1.545 local terms energy: -148.716044 where: bonds (distance) C4'-P energy: -45.768 bonds (distance) P-C4' energy: -43.957 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -4.281 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: 10, replica: 8 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -211.667462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.667462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.667462 (E_RNA) where: Base-Base interactions energy: -82.492 where: short stacking energy: -77.456 Base-Backbone interact. energy: -0.547 local terms energy: -128.628350 where: bonds (distance) C4'-P energy: -47.504 bonds (distance) P-C4' energy: -43.119 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: 9.328 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: 2 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -802.892460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.892460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.892460 (E_RNA) where: Base-Base interactions energy: -564.157 where: short stacking energy: -248.654 Base-Backbone interact. energy: 0.562 local terms energy: -239.297989 where: bonds (distance) C4'-P energy: -47.496 bonds (distance) P-C4' energy: -43.688 flat angles C4'-P-C4' energy: -51.691 flat angles P-C4'-P energy: -31.077 tors. eta vs tors. theta energy: -65.346 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: 2, replica: 5 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -773.019906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.019906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.019906 (E_RNA) where: Base-Base interactions energy: -519.202 where: short stacking energy: -232.640 Base-Backbone interact. energy: -0.923 local terms energy: -252.895060 where: bonds (distance) C4'-P energy: -46.204 bonds (distance) P-C4' energy: -49.169 flat angles C4'-P-C4' energy: -50.365 flat angles P-C4'-P energy: -29.656 tors. eta vs tors. theta energy: -77.501 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: 1 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -727.458173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.458173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.458173 (E_RNA) where: Base-Base interactions energy: -485.793 where: short stacking energy: -223.517 Base-Backbone interact. energy: -1.268 local terms energy: -240.397085 where: bonds (distance) C4'-P energy: -43.907 bonds (distance) P-C4' energy: -45.220 flat angles C4'-P-C4' energy: -51.392 flat angles P-C4'-P energy: -32.315 tors. eta vs tors. theta energy: -67.562 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: 4, replica: 4 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -707.348570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.348570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.348570 (E_RNA) where: Base-Base interactions energy: -473.571 where: short stacking energy: -224.595 Base-Backbone interact. energy: 0.415 local terms energy: -234.192915 where: bonds (distance) C4'-P energy: -47.208 bonds (distance) P-C4' energy: -39.816 flat angles C4'-P-C4' energy: -44.118 flat angles P-C4'-P energy: -38.282 tors. eta vs tors. theta energy: -64.769 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: 5, replica: 7 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -641.142674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.142674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.142674 (E_RNA) where: Base-Base interactions energy: -427.632 where: short stacking energy: -197.779 Base-Backbone interact. energy: -0.747 local terms energy: -212.763279 where: bonds (distance) C4'-P energy: -33.362 bonds (distance) P-C4' energy: -37.772 flat angles C4'-P-C4' energy: -49.396 flat angles P-C4'-P energy: -37.099 tors. eta vs tors. theta energy: -55.134 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: 10 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -574.862526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.862526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.862526 (E_RNA) where: Base-Base interactions energy: -380.471 where: short stacking energy: -188.033 Base-Backbone interact. energy: -0.510 local terms energy: -193.881576 where: bonds (distance) C4'-P energy: -48.897 bonds (distance) P-C4' energy: -32.388 flat angles C4'-P-C4' energy: -38.932 flat angles P-C4'-P energy: -29.944 tors. eta vs tors. theta energy: -43.720 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: 3 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -534.305350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.305350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.305350 (E_RNA) where: Base-Base interactions energy: -347.643 where: short stacking energy: -162.310 Base-Backbone interact. energy: -0.582 local terms energy: -186.080187 where: bonds (distance) C4'-P energy: -42.274 bonds (distance) P-C4' energy: -35.358 flat angles C4'-P-C4' energy: -43.860 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -39.985 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: 6 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -326.883806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.883806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.883806 (E_RNA) where: Base-Base interactions energy: -187.756 where: short stacking energy: -94.210 Base-Backbone interact. energy: 0.292 local terms energy: -139.420257 where: bonds (distance) C4'-P energy: -40.495 bonds (distance) P-C4' energy: -33.873 flat angles C4'-P-C4' energy: -37.226 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -8.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -217.146374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.146374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.146374 (E_RNA) where: Base-Base interactions energy: -80.696 where: short stacking energy: -76.261 Base-Backbone interact. energy: 0.849 local terms energy: -137.300135 where: bonds (distance) C4'-P energy: -38.825 bonds (distance) P-C4' energy: -37.339 flat angles C4'-P-C4' energy: -40.082 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: 3.205 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: 9 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -205.599473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.599473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.599473 (E_RNA) where: Base-Base interactions energy: -83.339 where: short stacking energy: -79.430 Base-Backbone interact. energy: -0.234 local terms energy: -122.027056 where: bonds (distance) C4'-P energy: -34.348 bonds (distance) P-C4' energy: -38.561 flat angles C4'-P-C4' energy: -35.088 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: 4.195 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: 2 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -802.967558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.967558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.967558 (E_RNA) where: Base-Base interactions energy: -542.309 where: short stacking energy: -246.145 Base-Backbone interact. energy: -1.193 local terms energy: -259.465267 where: bonds (distance) C4'-P energy: -47.796 bonds (distance) P-C4' energy: -47.484 flat angles C4'-P-C4' energy: -57.011 flat angles P-C4'-P energy: -31.361 tors. eta vs tors. theta energy: -75.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -773.019180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.019180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.019180 (E_RNA) where: Base-Base interactions energy: -532.526 where: short stacking energy: -244.776 Base-Backbone interact. energy: -0.290 local terms energy: -240.203391 where: bonds (distance) C4'-P energy: -42.298 bonds (distance) P-C4' energy: -42.841 flat angles C4'-P-C4' energy: -51.748 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -76.457 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: 3, replica: 1 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -720.291093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.291093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.291093 (E_RNA) where: Base-Base interactions energy: -495.680 where: short stacking energy: -226.351 Base-Backbone interact. energy: -0.495 local terms energy: -224.115419 where: bonds (distance) C4'-P energy: -33.586 bonds (distance) P-C4' energy: -45.785 flat angles C4'-P-C4' energy: -47.956 flat angles P-C4'-P energy: -29.632 tors. eta vs tors. theta energy: -67.156 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: 4 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -701.681045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.681045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.681045 (E_RNA) where: Base-Base interactions energy: -467.522 where: short stacking energy: -218.889 Base-Backbone interact. energy: -0.796 local terms energy: -233.362707 where: bonds (distance) C4'-P energy: -40.501 bonds (distance) P-C4' energy: -41.398 flat angles C4'-P-C4' energy: -48.797 flat angles P-C4'-P energy: -35.256 tors. eta vs tors. theta energy: -67.412 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: 5, replica: 7 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -619.957335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.957335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.957335 (E_RNA) where: Base-Base interactions energy: -412.972 where: short stacking energy: -204.814 Base-Backbone interact. energy: -0.112 local terms energy: -206.874119 where: bonds (distance) C4'-P energy: -32.974 bonds (distance) P-C4' energy: -38.004 flat angles C4'-P-C4' energy: -47.238 flat angles P-C4'-P energy: -31.302 tors. eta vs tors. theta energy: -57.356 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: 6, replica: 3 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -608.862339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.862339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.862339 (E_RNA) where: Base-Base interactions energy: -415.831 where: short stacking energy: -195.018 Base-Backbone interact. energy: -2.141 local terms energy: -190.890666 where: bonds (distance) C4'-P energy: -38.614 bonds (distance) P-C4' energy: -32.678 flat angles C4'-P-C4' energy: -47.828 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -48.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -570.066347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.066347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.066347 (E_RNA) where: Base-Base interactions energy: -358.353 where: short stacking energy: -181.502 Base-Backbone interact. energy: -0.584 local terms energy: -211.129413 where: bonds (distance) C4'-P energy: -40.791 bonds (distance) P-C4' energy: -44.256 flat angles C4'-P-C4' energy: -46.038 flat angles P-C4'-P energy: -33.398 tors. eta vs tors. theta energy: -46.646 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: 8, replica: 6 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -324.472255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.472255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.472255 (E_RNA) where: Base-Base interactions energy: -185.954 where: short stacking energy: -97.397 Base-Backbone interact. energy: -1.257 local terms energy: -137.261137 where: bonds (distance) C4'-P energy: -36.835 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -38.287 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -11.302 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: 8 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -253.611705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.611705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.611705 (E_RNA) where: Base-Base interactions energy: -122.154 where: short stacking energy: -76.606 Base-Backbone interact. energy: 0.412 local terms energy: -131.870337 where: bonds (distance) C4'-P energy: -35.448 bonds (distance) P-C4' energy: -46.564 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -2.776 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: 9 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -217.707612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.707612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.707612 (E_RNA) where: Base-Base interactions energy: -86.039 where: short stacking energy: -75.121 Base-Backbone interact. energy: -0.302 local terms energy: -131.366041 where: bonds (distance) C4'-P energy: -38.660 bonds (distance) P-C4' energy: -38.029 flat angles C4'-P-C4' energy: -35.257 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: 3.331 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: 2 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -801.615084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.615084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.615084 (E_RNA) where: Base-Base interactions energy: -542.420 where: short stacking energy: -260.494 Base-Backbone interact. energy: -0.372 local terms energy: -258.823217 where: bonds (distance) C4'-P energy: -53.201 bonds (distance) P-C4' energy: -47.298 flat angles C4'-P-C4' energy: -51.092 flat angles P-C4'-P energy: -32.440 tors. eta vs tors. theta energy: -74.793 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: 5 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -779.310368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.310368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.310368 (E_RNA) where: Base-Base interactions energy: -528.526 where: short stacking energy: -239.224 Base-Backbone interact. energy: -0.279 local terms energy: -250.504677 where: bonds (distance) C4'-P energy: -42.084 bonds (distance) P-C4' energy: -47.290 flat angles C4'-P-C4' energy: -46.162 flat angles P-C4'-P energy: -38.619 tors. eta vs tors. theta energy: -76.349 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: 3, replica: 4 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -698.028488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.028488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.028488 (E_RNA) where: Base-Base interactions energy: -473.126 where: short stacking energy: -218.176 Base-Backbone interact. energy: -1.420 local terms energy: -223.482445 where: bonds (distance) C4'-P energy: -42.599 bonds (distance) P-C4' energy: -43.827 flat angles C4'-P-C4' energy: -47.207 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -63.504 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: 362 Temperature: 1.050000 Total energy: -709.398538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.398538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.398538 (E_RNA) where: Base-Base interactions energy: -484.870 where: short stacking energy: -225.148 Base-Backbone interact. energy: -0.726 local terms energy: -223.802114 where: bonds (distance) C4'-P energy: -41.383 bonds (distance) P-C4' energy: -45.902 flat angles C4'-P-C4' energy: -44.990 flat angles P-C4'-P energy: -29.793 tors. eta vs tors. theta energy: -61.735 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: 5, replica: 7 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -582.838957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.838957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.838957 (E_RNA) where: Base-Base interactions energy: -357.189 where: short stacking energy: -195.560 Base-Backbone interact. energy: -0.290 local terms energy: -225.359622 where: bonds (distance) C4'-P energy: -37.675 bonds (distance) P-C4' energy: -49.465 flat angles C4'-P-C4' energy: -44.396 flat angles P-C4'-P energy: -35.723 tors. eta vs tors. theta energy: -58.102 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: 6, replica: 3 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -600.663581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.663581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.663581 (E_RNA) where: Base-Base interactions energy: -383.267 where: short stacking energy: -171.904 Base-Backbone interact. energy: -1.925 local terms energy: -215.471721 where: bonds (distance) C4'-P energy: -48.379 bonds (distance) P-C4' energy: -37.646 flat angles C4'-P-C4' energy: -45.298 flat angles P-C4'-P energy: -32.658 tors. eta vs tors. theta energy: -51.491 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: 7, replica: 10 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -530.868829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.868829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.868829 (E_RNA) where: Base-Base interactions energy: -330.143 where: short stacking energy: -161.765 Base-Backbone interact. energy: 0.726 local terms energy: -201.451690 where: bonds (distance) C4'-P energy: -43.145 bonds (distance) P-C4' energy: -41.608 flat angles C4'-P-C4' energy: -43.671 flat angles P-C4'-P energy: -29.275 tors. eta vs tors. theta energy: -43.753 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: 6 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -332.436419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.436419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.436419 (E_RNA) where: Base-Base interactions energy: -185.911 where: short stacking energy: -97.679 Base-Backbone interact. energy: -1.304 local terms energy: -145.221392 where: bonds (distance) C4'-P energy: -37.765 bonds (distance) P-C4' energy: -38.539 flat angles C4'-P-C4' energy: -44.130 flat angles P-C4'-P energy: -10.998 tors. eta vs tors. theta energy: -13.789 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: 9, replica: 8 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -274.134856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.134856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.134856 (E_RNA) where: Base-Base interactions energy: -157.938 where: short stacking energy: -97.447 Base-Backbone interact. energy: -1.541 local terms energy: -114.656142 where: bonds (distance) C4'-P energy: -38.650 bonds (distance) P-C4' energy: -38.854 flat angles C4'-P-C4' energy: -11.926 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -4.071 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: 10, replica: 9 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -206.446726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.446726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.446726 (E_RNA) where: Base-Base interactions energy: -69.718 where: short stacking energy: -62.389 Base-Backbone interact. energy: -0.314 local terms energy: -136.414121 where: bonds (distance) C4'-P energy: -38.048 bonds (distance) P-C4' energy: -31.697 flat angles C4'-P-C4' energy: -43.277 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -3.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -796.076926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.076926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.076926 (E_RNA) where: Base-Base interactions energy: -538.961 where: short stacking energy: -250.355 Base-Backbone interact. energy: -2.535 local terms energy: -254.580217 where: bonds (distance) C4'-P energy: -48.975 bonds (distance) P-C4' energy: -46.120 flat angles C4'-P-C4' energy: -50.009 flat angles P-C4'-P energy: -39.079 tors. eta vs tors. theta energy: -70.397 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: 2, replica: 5 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -765.969515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.969515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.969515 (E_RNA) where: Base-Base interactions energy: -527.235 where: short stacking energy: -239.279 Base-Backbone interact. energy: -0.076 local terms energy: -238.658799 where: bonds (distance) C4'-P energy: -37.437 bonds (distance) P-C4' energy: -46.774 flat angles C4'-P-C4' energy: -47.578 flat angles P-C4'-P energy: -34.181 tors. eta vs tors. theta energy: -72.689 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: 3, replica: 4 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -711.439313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.439313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.439313 (E_RNA) where: Base-Base interactions energy: -474.925 where: short stacking energy: -217.376 Base-Backbone interact. energy: -1.170 local terms energy: -235.344360 where: bonds (distance) C4'-P energy: -41.044 bonds (distance) P-C4' energy: -48.512 flat angles C4'-P-C4' energy: -47.374 flat angles P-C4'-P energy: -37.941 tors. eta vs tors. theta energy: -60.473 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: 363 Temperature: 1.050000 Total energy: -679.954682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.954682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.954682 (E_RNA) where: Base-Base interactions energy: -458.207 where: short stacking energy: -205.667 Base-Backbone interact. energy: -0.983 local terms energy: -220.765184 where: bonds (distance) C4'-P energy: -43.397 bonds (distance) P-C4' energy: -45.790 flat angles C4'-P-C4' energy: -46.104 flat angles P-C4'-P energy: -27.698 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: 5, replica: 7 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -618.416505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.416505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.416505 (E_RNA) where: Base-Base interactions energy: -410.177 where: short stacking energy: -208.543 Base-Backbone interact. energy: -1.832 local terms energy: -206.407856 where: bonds (distance) C4'-P energy: -40.390 bonds (distance) P-C4' energy: -39.119 flat angles C4'-P-C4' energy: -44.611 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -60.739 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: 6, replica: 3 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -591.502435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.502435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.502435 (E_RNA) where: Base-Base interactions energy: -379.832 where: short stacking energy: -183.198 Base-Backbone interact. energy: -1.664 local terms energy: -210.005679 where: bonds (distance) C4'-P energy: -38.902 bonds (distance) P-C4' energy: -47.959 flat angles C4'-P-C4' energy: -43.356 flat angles P-C4'-P energy: -35.694 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: 7, replica: 10 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -513.911544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.911544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.911544 (E_RNA) where: Base-Base interactions energy: -349.297 where: short stacking energy: -176.857 Base-Backbone interact. energy: -0.480 local terms energy: -164.134578 where: bonds (distance) C4'-P energy: -30.591 bonds (distance) P-C4' energy: -37.747 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -32.013 tors. eta vs tors. theta energy: -31.407 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: 6 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -356.572737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.572737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.572737 (E_RNA) where: Base-Base interactions energy: -195.119 where: short stacking energy: -120.457 Base-Backbone interact. energy: -1.017 local terms energy: -160.436325 where: bonds (distance) C4'-P energy: -37.894 bonds (distance) P-C4' energy: -44.720 flat angles C4'-P-C4' energy: -38.125 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -18.994 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: 8 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -277.224558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.224558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.224558 (E_RNA) where: Base-Base interactions energy: -145.822 where: short stacking energy: -94.289 Base-Backbone interact. energy: 3.496 local terms energy: -134.898364 where: bonds (distance) C4'-P energy: -39.102 bonds (distance) P-C4' energy: -42.025 flat angles C4'-P-C4' energy: -37.278 flat angles P-C4'-P energy: -7.828 tors. eta vs tors. theta energy: -8.665 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: 10, replica: 9 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -198.458543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.458543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.458543 (E_RNA) where: Base-Base interactions energy: -89.545 where: short stacking energy: -65.524 Base-Backbone interact. energy: -1.098 local terms energy: -107.815336 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -38.974 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -24.858 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: 2 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -799.613352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.613352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.613352 (E_RNA) where: Base-Base interactions energy: -555.241 where: short stacking energy: -237.312 Base-Backbone interact. energy: 1.958 local terms energy: -246.330460 where: bonds (distance) C4'-P energy: -42.816 bonds (distance) P-C4' energy: -46.468 flat angles C4'-P-C4' energy: -50.188 flat angles P-C4'-P energy: -38.609 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: 2, replica: 5 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -765.745072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.745072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.745072 (E_RNA) where: Base-Base interactions energy: -530.274 where: short stacking energy: -246.222 Base-Backbone interact. energy: -0.048 local terms energy: -235.422767 where: bonds (distance) C4'-P energy: -38.116 bonds (distance) P-C4' energy: -43.004 flat angles C4'-P-C4' energy: -48.791 flat angles P-C4'-P energy: -33.131 tors. eta vs tors. theta energy: -72.380 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: 4 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -693.760166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.760166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.760166 (E_RNA) where: Base-Base interactions energy: -471.235 where: short stacking energy: -199.447 Base-Backbone interact. energy: -2.426 local terms energy: -220.098513 where: bonds (distance) C4'-P energy: -41.252 bonds (distance) P-C4' energy: -42.707 flat angles C4'-P-C4' energy: -57.118 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -54.561 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: 4, replica: 1 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -688.365190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.365190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.365190 (E_RNA) where: Base-Base interactions energy: -460.776 where: short stacking energy: -209.029 Base-Backbone interact. energy: -1.960 local terms energy: -225.628816 where: bonds (distance) C4'-P energy: -33.614 bonds (distance) P-C4' energy: -45.865 flat angles C4'-P-C4' energy: -47.423 flat angles P-C4'-P energy: -36.861 tors. eta vs tors. theta energy: -61.865 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: 7 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -659.131519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.131519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.131519 (E_RNA) where: Base-Base interactions energy: -448.774 where: short stacking energy: -218.321 Base-Backbone interact. energy: -0.680 local terms energy: -209.677186 where: bonds (distance) C4'-P energy: -40.470 bonds (distance) P-C4' energy: -37.050 flat angles C4'-P-C4' energy: -44.455 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -61.412 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: 6, replica: 3 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -619.408992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.408992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.408992 (E_RNA) where: Base-Base interactions energy: -411.790 where: short stacking energy: -203.414 Base-Backbone interact. energy: 0.806 local terms energy: -208.425498 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -47.053 flat angles C4'-P-C4' energy: -42.500 flat angles P-C4'-P energy: -30.096 tors. eta vs tors. theta energy: -58.332 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: 7, replica: 10 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -496.447510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.447510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.447510 (E_RNA) where: Base-Base interactions energy: -316.317 where: short stacking energy: -153.795 Base-Backbone interact. energy: -0.692 local terms energy: -179.438404 where: bonds (distance) C4'-P energy: -34.471 bonds (distance) P-C4' energy: -40.045 flat angles C4'-P-C4' energy: -48.274 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -34.361 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: 6 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -355.806251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.806251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.806251 (E_RNA) where: Base-Base interactions energy: -205.911 where: short stacking energy: -108.115 Base-Backbone interact. energy: -1.883 local terms energy: -148.012677 where: bonds (distance) C4'-P energy: -39.836 bonds (distance) P-C4' energy: -34.933 flat angles C4'-P-C4' energy: -37.535 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -14.601 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: 8 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -271.442904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.442904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.442904 (E_RNA) where: Base-Base interactions energy: -127.531 where: short stacking energy: -85.844 Base-Backbone interact. energy: 0.987 local terms energy: -144.898733 where: bonds (distance) C4'-P energy: -36.023 bonds (distance) P-C4' energy: -37.558 flat angles C4'-P-C4' energy: -36.165 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -10.205 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: 9 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -197.847233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.847233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.847233 (E_RNA) where: Base-Base interactions energy: -60.903 where: short stacking energy: -57.063 Base-Backbone interact. energy: -1.029 local terms energy: -135.915124 where: bonds (distance) C4'-P energy: -34.950 bonds (distance) P-C4' energy: -40.146 flat angles C4'-P-C4' energy: -41.247 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: 0.230 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: 2 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -799.146580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.146580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.146580 (E_RNA) where: Base-Base interactions energy: -539.919 where: short stacking energy: -235.508 Base-Backbone interact. energy: -1.130 local terms energy: -258.098031 where: bonds (distance) C4'-P energy: -46.403 bonds (distance) P-C4' energy: -47.100 flat angles C4'-P-C4' energy: -52.740 flat angles P-C4'-P energy: -43.093 tors. eta vs tors. theta energy: -68.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -781.133697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.133697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.133697 (E_RNA) where: Base-Base interactions energy: -533.815 where: short stacking energy: -245.443 Base-Backbone interact. energy: -0.744 local terms energy: -246.574354 where: bonds (distance) C4'-P energy: -38.017 bonds (distance) P-C4' energy: -40.499 flat angles C4'-P-C4' energy: -52.989 flat angles P-C4'-P energy: -38.283 tors. eta vs tors. theta energy: -76.787 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: 3, replica: 4 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -729.690097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.690097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.690097 (E_RNA) where: Base-Base interactions energy: -503.506 where: short stacking energy: -227.025 Base-Backbone interact. energy: -2.733 local terms energy: -223.451014 where: bonds (distance) C4'-P energy: -43.203 bonds (distance) P-C4' energy: -38.138 flat angles C4'-P-C4' energy: -55.732 flat angles P-C4'-P energy: -22.207 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: 4, replica: 1 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -686.759630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.759630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.759630 (E_RNA) where: Base-Base interactions energy: -447.875 where: short stacking energy: -203.262 Base-Backbone interact. energy: -0.733 local terms energy: -238.152180 where: bonds (distance) C4'-P energy: -42.016 bonds (distance) P-C4' energy: -45.312 flat angles C4'-P-C4' energy: -50.876 flat angles P-C4'-P energy: -32.006 tors. eta vs tors. theta energy: -67.942 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: 5, replica: 7 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -647.742922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.742922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.742922 (E_RNA) where: Base-Base interactions energy: -438.851 where: short stacking energy: -211.424 Base-Backbone interact. energy: -1.123 local terms energy: -207.768403 where: bonds (distance) C4'-P energy: -37.521 bonds (distance) P-C4' energy: -36.983 flat angles C4'-P-C4' energy: -44.577 flat angles P-C4'-P energy: -32.819 tors. eta vs tors. theta energy: -55.869 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: 6, replica: 3 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -612.550733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.550733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.550733 (E_RNA) where: Base-Base interactions energy: -409.847 where: short stacking energy: -186.222 Base-Backbone interact. energy: -1.209 local terms energy: -201.495231 where: bonds (distance) C4'-P energy: -42.537 bonds (distance) P-C4' energy: -37.325 flat angles C4'-P-C4' energy: -46.003 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -50.701 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: 10 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -516.713761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.713761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.713761 (E_RNA) where: Base-Base interactions energy: -324.580 where: short stacking energy: -158.670 Base-Backbone interact. energy: -1.271 local terms energy: -190.862523 where: bonds (distance) C4'-P energy: -41.776 bonds (distance) P-C4' energy: -39.991 flat angles C4'-P-C4' energy: -41.213 flat angles P-C4'-P energy: -28.285 tors. eta vs tors. theta energy: -39.598 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: 8, replica: 6 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -399.689334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.689334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.689334 (E_RNA) where: Base-Base interactions energy: -238.188 where: short stacking energy: -108.367 Base-Backbone interact. energy: -1.234 local terms energy: -160.267275 where: bonds (distance) C4'-P energy: -32.408 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -43.740 flat angles P-C4'-P energy: -35.101 tors. eta vs tors. theta energy: -21.903 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: 9, replica: 8 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -283.887757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.887757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.887757 (E_RNA) where: Base-Base interactions energy: -137.198 where: short stacking energy: -88.374 Base-Backbone interact. energy: -0.037 local terms energy: -146.652973 where: bonds (distance) C4'-P energy: -33.048 bonds (distance) P-C4' energy: -41.715 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -13.655 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: 9 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -202.420338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.420338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.420338 (E_RNA) where: Base-Base interactions energy: -93.458 where: short stacking energy: -59.401 Base-Backbone interact. energy: -1.426 local terms energy: -107.536838 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -34.013 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: 13.641 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: 1, replica: 2 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -799.740651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.740651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.740651 (E_RNA) where: Base-Base interactions energy: -545.467 where: short stacking energy: -248.144 Base-Backbone interact. energy: -1.130 local terms energy: -253.142760 where: bonds (distance) C4'-P energy: -43.145 bonds (distance) P-C4' energy: -48.826 flat angles C4'-P-C4' energy: -48.869 flat angles P-C4'-P energy: -38.091 tors. eta vs tors. theta energy: -74.212 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: 2, replica: 5 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -774.709328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.709328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.709328 (E_RNA) where: Base-Base interactions energy: -529.903 where: short stacking energy: -251.085 Base-Backbone interact. energy: -1.023 local terms energy: -243.783671 where: bonds (distance) C4'-P energy: -40.805 bonds (distance) P-C4' energy: -44.866 flat angles C4'-P-C4' energy: -55.108 flat angles P-C4'-P energy: -34.949 tors. eta vs tors. theta energy: -68.057 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: 3, replica: 4 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -708.140123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.140123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.140123 (E_RNA) where: Base-Base interactions energy: -491.314 where: short stacking energy: -223.490 Base-Backbone interact. energy: -1.474 local terms energy: -215.351248 where: bonds (distance) C4'-P energy: -44.673 bonds (distance) P-C4' energy: -35.437 flat angles C4'-P-C4' energy: -48.501 flat angles P-C4'-P energy: -28.394 tors. eta vs tors. theta energy: -58.346 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: 1 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -688.219352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.219352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.219352 (E_RNA) where: Base-Base interactions energy: -471.358 where: short stacking energy: -216.242 Base-Backbone interact. energy: 2.726 local terms energy: -219.587326 where: bonds (distance) C4'-P energy: -39.164 bonds (distance) P-C4' energy: -33.305 flat angles C4'-P-C4' energy: -49.654 flat angles P-C4'-P energy: -37.457 tors. eta vs tors. theta energy: -60.007 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: 5, replica: 3 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -693.833361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.833361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.833361 (E_RNA) where: Base-Base interactions energy: -454.335 where: short stacking energy: -218.498 Base-Backbone interact. energy: -0.317 local terms energy: -239.181157 where: bonds (distance) C4'-P energy: -45.731 bonds (distance) P-C4' energy: -42.051 flat angles C4'-P-C4' energy: -49.790 flat angles P-C4'-P energy: -30.706 tors. eta vs tors. theta energy: -70.903 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: 6, replica: 7 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -622.795949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.795949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.795949 (E_RNA) where: Base-Base interactions energy: -413.084 where: short stacking energy: -200.072 Base-Backbone interact. energy: -0.138 local terms energy: -209.574018 where: bonds (distance) C4'-P energy: -44.043 bonds (distance) P-C4' energy: -37.113 flat angles C4'-P-C4' energy: -44.636 flat angles P-C4'-P energy: -30.726 tors. eta vs tors. theta energy: -53.056 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: 10 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -503.334616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.334616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.334616 (E_RNA) where: Base-Base interactions energy: -316.163 where: short stacking energy: -161.064 Base-Backbone interact. energy: -1.309 local terms energy: -185.862133 where: bonds (distance) C4'-P energy: -38.101 bonds (distance) P-C4' energy: -36.123 flat angles C4'-P-C4' energy: -43.342 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -43.541 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: 6 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -411.473019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.473019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.473019 (E_RNA) where: Base-Base interactions energy: -252.033 where: short stacking energy: -133.071 Base-Backbone interact. energy: -0.700 local terms energy: -158.740172 where: bonds (distance) C4'-P energy: -36.817 bonds (distance) P-C4' energy: -47.475 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -28.855 tors. eta vs tors. theta energy: -15.789 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: 9, replica: 8 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -276.152256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.152256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.152256 (E_RNA) where: Base-Base interactions energy: -120.741 where: short stacking energy: -74.083 Base-Backbone interact. energy: -0.909 local terms energy: -154.502335 where: bonds (distance) C4'-P energy: -45.246 bonds (distance) P-C4' energy: -44.105 flat angles C4'-P-C4' energy: -42.752 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -0.814 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: 10, replica: 9 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -197.870536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.870536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.870536 (E_RNA) where: Base-Base interactions energy: -58.442 where: short stacking energy: -56.314 Base-Backbone interact. energy: 1.874 local terms energy: -141.302646 where: bonds (distance) C4'-P energy: -41.966 bonds (distance) P-C4' energy: -37.928 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -3.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -789.635961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.635961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.635961 (E_RNA) where: Base-Base interactions energy: -524.863 where: short stacking energy: -234.818 Base-Backbone interact. energy: -1.686 local terms energy: -263.086210 where: bonds (distance) C4'-P energy: -51.567 bonds (distance) P-C4' energy: -46.585 flat angles C4'-P-C4' energy: -53.824 flat angles P-C4'-P energy: -38.366 tors. eta vs tors. theta energy: -72.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -780.402494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.402494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.402494 (E_RNA) where: Base-Base interactions energy: -529.642 where: short stacking energy: -240.449 Base-Backbone interact. energy: -0.915 local terms energy: -249.845045 where: bonds (distance) C4'-P energy: -50.313 bonds (distance) P-C4' energy: -44.131 flat angles C4'-P-C4' energy: -47.099 flat angles P-C4'-P energy: -33.994 tors. eta vs tors. theta energy: -74.308 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: 4 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -718.444023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.444023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.444023 (E_RNA) where: Base-Base interactions energy: -489.264 where: short stacking energy: -209.206 Base-Backbone interact. energy: -0.805 local terms energy: -228.375191 where: bonds (distance) C4'-P energy: -46.423 bonds (distance) P-C4' energy: -43.490 flat angles C4'-P-C4' energy: -43.899 flat angles P-C4'-P energy: -35.752 tors. eta vs tors. theta energy: -58.810 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: 4, replica: 3 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -698.711987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.711987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.711987 (E_RNA) where: Base-Base interactions energy: -464.482 where: short stacking energy: -212.491 Base-Backbone interact. energy: -0.503 local terms energy: -233.727107 where: bonds (distance) C4'-P energy: -39.108 bonds (distance) P-C4' energy: -40.239 flat angles C4'-P-C4' energy: -49.114 flat angles P-C4'-P energy: -37.272 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: 5, replica: 1 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -668.772273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.772273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.772273 (E_RNA) where: Base-Base interactions energy: -448.764 where: short stacking energy: -195.430 Base-Backbone interact. energy: -1.440 local terms energy: -218.568534 where: bonds (distance) C4'-P energy: -48.051 bonds (distance) P-C4' energy: -44.851 flat angles C4'-P-C4' energy: -43.905 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -56.886 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: 6, replica: 7 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -575.223659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.223659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.223659 (E_RNA) where: Base-Base interactions energy: -378.853 where: short stacking energy: -180.547 Base-Backbone interact. energy: -0.989 local terms energy: -195.382186 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -43.533 flat angles C4'-P-C4' energy: -45.858 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -49.587 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: 367 Temperature: 1.200000 Total energy: -536.057329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.057329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.057329 (E_RNA) where: Base-Base interactions energy: -337.250 where: short stacking energy: -174.556 Base-Backbone interact. energy: -0.986 local terms energy: -197.821252 where: bonds (distance) C4'-P energy: -30.971 bonds (distance) P-C4' energy: -39.666 flat angles C4'-P-C4' energy: -47.268 flat angles P-C4'-P energy: -36.327 tors. eta vs tors. theta energy: -43.589 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: 6 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -406.431151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.431151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.431151 (E_RNA) where: Base-Base interactions energy: -256.513 where: short stacking energy: -127.281 Base-Backbone interact. energy: 2.909 local terms energy: -152.827207 where: bonds (distance) C4'-P energy: -32.096 bonds (distance) P-C4' energy: -40.530 flat angles C4'-P-C4' energy: -45.728 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -17.117 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: 9, replica: 8 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -258.883394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.883394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.883394 (E_RNA) where: Base-Base interactions energy: -126.972 where: short stacking energy: -74.781 Base-Backbone interact. energy: -1.404 local terms energy: -130.507769 where: bonds (distance) C4'-P energy: -32.975 bonds (distance) P-C4' energy: -40.618 flat angles C4'-P-C4' energy: -35.965 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -2.334 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: 10, replica: 9 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -205.608243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.608243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.608243 (E_RNA) where: Base-Base interactions energy: -76.651 where: short stacking energy: -58.563 Base-Backbone interact. energy: -0.517 local terms energy: -128.439987 where: bonds (distance) C4'-P energy: -31.607 bonds (distance) P-C4' energy: -42.976 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -3.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -788.120860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.120860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.120860 (E_RNA) where: Base-Base interactions energy: -535.735 where: short stacking energy: -243.673 Base-Backbone interact. energy: -0.336 local terms energy: -252.049449 where: bonds (distance) C4'-P energy: -46.902 bonds (distance) P-C4' energy: -42.789 flat angles C4'-P-C4' energy: -53.222 flat angles P-C4'-P energy: -33.313 tors. eta vs tors. theta energy: -75.823 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: 2, replica: 5 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -776.938390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.938390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.938390 (E_RNA) where: Base-Base interactions energy: -524.560 where: short stacking energy: -239.856 Base-Backbone interact. energy: -0.121 local terms energy: -252.257401 where: bonds (distance) C4'-P energy: -45.631 bonds (distance) P-C4' energy: -46.731 flat angles C4'-P-C4' energy: -50.159 flat angles P-C4'-P energy: -40.457 tors. eta vs tors. theta energy: -69.279 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: 3, replica: 3 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -707.439233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.439233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.439233 (E_RNA) where: Base-Base interactions energy: -461.191 where: short stacking energy: -226.867 Base-Backbone interact. energy: -2.424 local terms energy: -243.824541 where: bonds (distance) C4'-P energy: -45.026 bonds (distance) P-C4' energy: -45.392 flat angles C4'-P-C4' energy: -47.008 flat angles P-C4'-P energy: -36.164 tors. eta vs tors. theta energy: -70.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -707.986361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.986361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.986361 (E_RNA) where: Base-Base interactions energy: -473.264 where: short stacking energy: -209.508 Base-Backbone interact. energy: -0.948 local terms energy: -233.774555 where: bonds (distance) C4'-P energy: -49.587 bonds (distance) P-C4' energy: -45.170 flat angles C4'-P-C4' energy: -51.610 flat angles P-C4'-P energy: -28.416 tors. eta vs tors. theta energy: -58.991 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: 5, replica: 1 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -648.557533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.557533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.557533 (E_RNA) where: Base-Base interactions energy: -435.508 where: short stacking energy: -197.149 Base-Backbone interact. energy: -0.644 local terms energy: -212.405691 where: bonds (distance) C4'-P energy: -37.677 bonds (distance) P-C4' energy: -46.931 flat angles C4'-P-C4' energy: -45.957 flat angles P-C4'-P energy: -30.706 tors. eta vs tors. theta energy: -51.135 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: 6, replica: 7 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -557.115635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.115635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.115635 (E_RNA) where: Base-Base interactions energy: -368.572 where: short stacking energy: -160.979 Base-Backbone interact. energy: -0.964 local terms energy: -187.579139 where: bonds (distance) C4'-P energy: -41.430 bonds (distance) P-C4' energy: -35.766 flat angles C4'-P-C4' energy: -40.056 flat angles P-C4'-P energy: -28.742 tors. eta vs tors. theta energy: -41.586 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: 7, replica: 10 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -483.924857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.924857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.924857 (E_RNA) where: Base-Base interactions energy: -304.499 where: short stacking energy: -144.662 Base-Backbone interact. energy: -0.430 local terms energy: -178.995624 where: bonds (distance) C4'-P energy: -39.578 bonds (distance) P-C4' energy: -41.782 flat angles C4'-P-C4' energy: -43.320 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -32.751 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: 6 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -385.485947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.485947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.485947 (E_RNA) where: Base-Base interactions energy: -222.428 where: short stacking energy: -114.090 Base-Backbone interact. energy: -0.259 local terms energy: -162.799415 where: bonds (distance) C4'-P energy: -41.070 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -46.249 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -20.432 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: 9, replica: 8 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -292.648481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.648481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.648481 (E_RNA) where: Base-Base interactions energy: -152.849 where: short stacking energy: -77.128 Base-Backbone interact. energy: -0.519 local terms energy: -139.280365 where: bonds (distance) C4'-P energy: -40.875 bonds (distance) P-C4' energy: -39.298 flat angles C4'-P-C4' energy: -35.947 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -9.453 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: 10, replica: 9 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -207.308746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.308746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.308746 (E_RNA) where: Base-Base interactions energy: -78.377 where: short stacking energy: -61.751 Base-Backbone interact. energy: -0.284 local terms energy: -128.647186 where: bonds (distance) C4'-P energy: -35.893 bonds (distance) P-C4' energy: -46.485 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: 8.614 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: 2 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -794.436240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.436240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.436240 (E_RNA) where: Base-Base interactions energy: -535.860 where: short stacking energy: -243.213 Base-Backbone interact. energy: -0.582 local terms energy: -257.994258 where: bonds (distance) C4'-P energy: -47.603 bonds (distance) P-C4' energy: -51.942 flat angles C4'-P-C4' energy: -48.538 flat angles P-C4'-P energy: -37.960 tors. eta vs tors. theta energy: -71.952 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: 2, replica: 5 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -774.615407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.615407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.615407 (E_RNA) where: Base-Base interactions energy: -521.552 where: short stacking energy: -232.692 Base-Backbone interact. energy: -0.547 local terms energy: -252.516332 where: bonds (distance) C4'-P energy: -45.117 bonds (distance) P-C4' energy: -48.253 flat angles C4'-P-C4' energy: -51.400 flat angles P-C4'-P energy: -30.396 tors. eta vs tors. theta energy: -77.350 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: 3, replica: 3 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -712.040535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.040535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.040535 (E_RNA) where: Base-Base interactions energy: -480.192 where: short stacking energy: -240.975 Base-Backbone interact. energy: 1.387 local terms energy: -233.236218 where: bonds (distance) C4'-P energy: -48.336 bonds (distance) P-C4' energy: -38.243 flat angles C4'-P-C4' energy: -49.066 flat angles P-C4'-P energy: -28.599 tors. eta vs tors. theta energy: -68.993 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: 4, replica: 4 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -715.092151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.092151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.092151 (E_RNA) where: Base-Base interactions energy: -487.436 where: short stacking energy: -227.919 Base-Backbone interact. energy: -0.342 local terms energy: -227.314387 where: bonds (distance) C4'-P energy: -37.247 bonds (distance) P-C4' energy: -43.922 flat angles C4'-P-C4' energy: -51.406 flat angles P-C4'-P energy: -31.370 tors. eta vs tors. theta energy: -63.370 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: 1 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -637.116884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.116884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.116884 (E_RNA) where: Base-Base interactions energy: -420.836 where: short stacking energy: -199.464 Base-Backbone interact. energy: -0.210 local terms energy: -216.071532 where: bonds (distance) C4'-P energy: -46.102 bonds (distance) P-C4' energy: -43.590 flat angles C4'-P-C4' energy: -43.740 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -57.468 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: 6, replica: 7 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -602.536625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.536625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.536625 (E_RNA) where: Base-Base interactions energy: -403.134 where: short stacking energy: -202.033 Base-Backbone interact. energy: 0.444 local terms energy: -199.845996 where: bonds (distance) C4'-P energy: -36.020 bonds (distance) P-C4' energy: -42.102 flat angles C4'-P-C4' energy: -44.129 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -52.213 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: 7, replica: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -488.953918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.953918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.953918 (E_RNA) where: Base-Base interactions energy: -313.368 where: short stacking energy: -161.001 Base-Backbone interact. energy: -1.032 local terms energy: -174.554001 where: bonds (distance) C4'-P energy: -38.109 bonds (distance) P-C4' energy: -38.594 flat angles C4'-P-C4' energy: -38.881 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -41.771 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: 8, replica: 6 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -407.704758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.704758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.704758 (E_RNA) where: Base-Base interactions energy: -255.726 where: short stacking energy: -143.799 Base-Backbone interact. energy: 0.768 local terms energy: -152.746706 where: bonds (distance) C4'-P energy: -35.856 bonds (distance) P-C4' energy: -38.459 flat angles C4'-P-C4' energy: -42.989 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: -23.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -273.783436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.783436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.783436 (E_RNA) where: Base-Base interactions energy: -141.538 where: short stacking energy: -85.534 Base-Backbone interact. energy: -0.246 local terms energy: -131.999374 where: bonds (distance) C4'-P energy: -33.962 bonds (distance) P-C4' energy: -38.663 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -10.155 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: 9 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -222.531160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.531160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.531160 (E_RNA) where: Base-Base interactions energy: -85.419 where: short stacking energy: -82.099 Base-Backbone interact. energy: -0.289 local terms energy: -136.822695 where: bonds (distance) C4'-P energy: -31.490 bonds (distance) P-C4' energy: -38.057 flat angles C4'-P-C4' energy: -40.557 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -9.666 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: 2 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -803.598103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.598103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.598103 (E_RNA) where: Base-Base interactions energy: -541.901 where: short stacking energy: -250.639 Base-Backbone interact. energy: -0.785 local terms energy: -260.911157 where: bonds (distance) C4'-P energy: -51.860 bonds (distance) P-C4' energy: -49.212 flat angles C4'-P-C4' energy: -50.990 flat angles P-C4'-P energy: -31.761 tors. eta vs tors. theta energy: -77.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -765.591052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.591052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.591052 (E_RNA) where: Base-Base interactions energy: -519.951 where: short stacking energy: -242.653 Base-Backbone interact. energy: -0.901 local terms energy: -244.739008 where: bonds (distance) C4'-P energy: -49.796 bonds (distance) P-C4' energy: -39.067 flat angles C4'-P-C4' energy: -50.961 flat angles P-C4'-P energy: -32.128 tors. eta vs tors. theta energy: -72.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -734.466432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.466432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.466432 (E_RNA) where: Base-Base interactions energy: -494.352 where: short stacking energy: -224.553 Base-Backbone interact. energy: -0.919 local terms energy: -239.195807 where: bonds (distance) C4'-P energy: -45.400 bonds (distance) P-C4' energy: -42.963 flat angles C4'-P-C4' energy: -52.495 flat angles P-C4'-P energy: -33.838 tors. eta vs tors. theta energy: -64.500 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: 4, replica: 3 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -699.048673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.048673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.048673 (E_RNA) where: Base-Base interactions energy: -462.471 where: short stacking energy: -225.505 Base-Backbone interact. energy: -0.468 local terms energy: -236.109966 where: bonds (distance) C4'-P energy: -42.404 bonds (distance) P-C4' energy: -38.250 flat angles C4'-P-C4' energy: -49.460 flat angles P-C4'-P energy: -35.852 tors. eta vs tors. theta energy: -70.145 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: 5, replica: 7 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -651.474056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.474056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.474056 (E_RNA) where: Base-Base interactions energy: -428.588 where: short stacking energy: -205.097 Base-Backbone interact. energy: 2.060 local terms energy: -224.946092 where: bonds (distance) C4'-P energy: -45.537 bonds (distance) P-C4' energy: -34.959 flat angles C4'-P-C4' energy: -49.939 flat angles P-C4'-P energy: -30.582 tors. eta vs tors. theta energy: -63.929 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: 6, replica: 1 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -652.645914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.645914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.645914 (E_RNA) where: Base-Base interactions energy: -434.033 where: short stacking energy: -201.636 Base-Backbone interact. energy: -1.925 local terms energy: -216.687701 where: bonds (distance) C4'-P energy: -39.845 bonds (distance) P-C4' energy: -38.343 flat angles C4'-P-C4' energy: -47.332 flat angles P-C4'-P energy: -27.947 tors. eta vs tors. theta energy: -63.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -441.713096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.713096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.713096 (E_RNA) where: Base-Base interactions energy: -267.290 where: short stacking energy: -127.677 Base-Backbone interact. energy: -1.627 local terms energy: -172.796316 where: bonds (distance) C4'-P energy: -33.040 bonds (distance) P-C4' energy: -42.378 flat angles C4'-P-C4' energy: -40.445 flat angles P-C4'-P energy: -29.980 tors. eta vs tors. theta energy: -26.954 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: 8, replica: 10 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -441.092901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.092901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.092901 (E_RNA) where: Base-Base interactions energy: -281.102 where: short stacking energy: -131.911 Base-Backbone interact. energy: -2.041 local terms energy: -157.950003 where: bonds (distance) C4'-P energy: -38.035 bonds (distance) P-C4' energy: -37.587 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -28.473 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: 9, replica: 8 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -284.801743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.801743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.801743 (E_RNA) where: Base-Base interactions energy: -138.506 where: short stacking energy: -97.687 Base-Backbone interact. energy: 0.687 local terms energy: -146.982335 where: bonds (distance) C4'-P energy: -35.339 bonds (distance) P-C4' energy: -45.140 flat angles C4'-P-C4' energy: -42.029 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -7.129 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: 9 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -212.736545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.736545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.736545 (E_RNA) where: Base-Base interactions energy: -68.391 where: short stacking energy: -54.417 Base-Backbone interact. energy: 0.759 local terms energy: -145.103837 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -44.900 flat angles C4'-P-C4' energy: -36.956 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: 0.626 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: 2 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -802.740218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.740218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.740218 (E_RNA) where: Base-Base interactions energy: -551.796 where: short stacking energy: -256.031 Base-Backbone interact. energy: -0.723 local terms energy: -250.221256 where: bonds (distance) C4'-P energy: -48.685 bonds (distance) P-C4' energy: -42.784 flat angles C4'-P-C4' energy: -52.125 flat angles P-C4'-P energy: -30.123 tors. eta vs tors. theta energy: -76.504 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: 2, replica: 5 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -779.808939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.808939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.808939 (E_RNA) where: Base-Base interactions energy: -529.565 where: short stacking energy: -245.660 Base-Backbone interact. energy: -0.611 local terms energy: -249.633479 where: bonds (distance) C4'-P energy: -42.281 bonds (distance) P-C4' energy: -46.714 flat angles C4'-P-C4' energy: -55.253 flat angles P-C4'-P energy: -37.831 tors. eta vs tors. theta energy: -67.555 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: 3, replica: 4 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -730.242471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.242471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.242471 (E_RNA) where: Base-Base interactions energy: -503.183 where: short stacking energy: -234.940 Base-Backbone interact. energy: -0.882 local terms energy: -226.177259 where: bonds (distance) C4'-P energy: -31.406 bonds (distance) P-C4' energy: -45.352 flat angles C4'-P-C4' energy: -52.602 flat angles P-C4'-P energy: -34.716 tors. eta vs tors. theta energy: -62.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -703.767929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.767929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.767929 (E_RNA) where: Base-Base interactions energy: -450.483 where: short stacking energy: -220.784 Base-Backbone interact. energy: 0.819 local terms energy: -254.103613 where: bonds (distance) C4'-P energy: -48.136 bonds (distance) P-C4' energy: -51.781 flat angles C4'-P-C4' energy: -54.468 flat angles P-C4'-P energy: -31.442 tors. eta vs tors. theta energy: -68.276 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: 7 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -630.990986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.990986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.990986 (E_RNA) where: Base-Base interactions energy: -409.551 where: short stacking energy: -202.668 Base-Backbone interact. energy: -3.520 local terms energy: -217.920583 where: bonds (distance) C4'-P energy: -36.275 bonds (distance) P-C4' energy: -48.522 flat angles C4'-P-C4' energy: -44.534 flat angles P-C4'-P energy: -32.133 tors. eta vs tors. theta energy: -56.457 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: 6, replica: 1 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -646.119919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.119919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.119919 (E_RNA) where: Base-Base interactions energy: -445.847 where: short stacking energy: -201.690 Base-Backbone interact. energy: 2.801 local terms energy: -203.073658 where: bonds (distance) C4'-P energy: -44.279 bonds (distance) P-C4' energy: -38.267 flat angles C4'-P-C4' energy: -38.398 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -57.222 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: 6 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -451.364759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.364759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.364759 (E_RNA) where: Base-Base interactions energy: -271.156 where: short stacking energy: -128.383 Base-Backbone interact. energy: -1.285 local terms energy: -178.923266 where: bonds (distance) C4'-P energy: -32.438 bonds (distance) P-C4' energy: -43.614 flat angles C4'-P-C4' energy: -40.818 flat angles P-C4'-P energy: -35.518 tors. eta vs tors. theta energy: -26.535 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: 10 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -479.399202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.399202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.399202 (E_RNA) where: Base-Base interactions energy: -297.807 where: short stacking energy: -151.250 Base-Backbone interact. energy: 2.558 local terms energy: -184.151046 where: bonds (distance) C4'-P energy: -39.899 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -46.144 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -38.963 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: 9, replica: 8 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -272.277167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.277167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.277167 (E_RNA) where: Base-Base interactions energy: -132.996 where: short stacking energy: -80.942 Base-Backbone interact. energy: -0.752 local terms energy: -138.529920 where: bonds (distance) C4'-P energy: -34.578 bonds (distance) P-C4' energy: -37.502 flat angles C4'-P-C4' energy: -37.831 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -7.130 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: 10, replica: 9 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -277.929043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.929043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.929043 (E_RNA) where: Base-Base interactions energy: -132.765 where: short stacking energy: -91.831 Base-Backbone interact. energy: -1.088 local terms energy: -144.075863 where: bonds (distance) C4'-P energy: -46.602 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -38.436 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -6.688 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: 1, replica: 2 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -803.793965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.793965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.793965 (E_RNA) where: Base-Base interactions energy: -542.032 where: short stacking energy: -252.923 Base-Backbone interact. energy: -1.142 local terms energy: -260.619934 where: bonds (distance) C4'-P energy: -43.631 bonds (distance) P-C4' energy: -47.323 flat angles C4'-P-C4' energy: -56.145 flat angles P-C4'-P energy: -35.823 tors. eta vs tors. theta energy: -77.698 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: 5 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -769.124191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.124191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.124191 (E_RNA) where: Base-Base interactions energy: -531.905 where: short stacking energy: -238.886 Base-Backbone interact. energy: -1.177 local terms energy: -236.042440 where: bonds (distance) C4'-P energy: -43.283 bonds (distance) P-C4' energy: -37.860 flat angles C4'-P-C4' energy: -46.357 flat angles P-C4'-P energy: -36.110 tors. eta vs tors. theta energy: -72.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -729.463218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.463218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.463218 (E_RNA) where: Base-Base interactions energy: -487.708 where: short stacking energy: -224.662 Base-Backbone interact. energy: -1.092 local terms energy: -240.663468 where: bonds (distance) C4'-P energy: -44.246 bonds (distance) P-C4' energy: -47.965 flat angles C4'-P-C4' energy: -51.306 flat angles P-C4'-P energy: -33.026 tors. eta vs tors. theta energy: -64.121 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: 4, replica: 3 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -663.403848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.403848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.403848 (E_RNA) where: Base-Base interactions energy: -416.819 where: short stacking energy: -201.943 Base-Backbone interact. energy: -0.501 local terms energy: -246.084145 where: bonds (distance) C4'-P energy: -48.874 bonds (distance) P-C4' energy: -48.485 flat angles C4'-P-C4' energy: -54.287 flat angles P-C4'-P energy: -38.713 tors. eta vs tors. theta energy: -55.725 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: 7 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -643.853129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.853129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.853129 (E_RNA) where: Base-Base interactions energy: -427.987 where: short stacking energy: -190.965 Base-Backbone interact. energy: -0.059 local terms energy: -215.807670 where: bonds (distance) C4'-P energy: -40.815 bonds (distance) P-C4' energy: -37.251 flat angles C4'-P-C4' energy: -46.002 flat angles P-C4'-P energy: -29.856 tors. eta vs tors. theta energy: -61.884 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: 1 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -646.051181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.051181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.051181 (E_RNA) where: Base-Base interactions energy: -440.734 where: short stacking energy: -190.631 Base-Backbone interact. energy: -1.543 local terms energy: -203.773231 where: bonds (distance) C4'-P energy: -36.282 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -50.229 flat angles P-C4'-P energy: -28.875 tors. eta vs tors. theta energy: -57.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -492.779249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.779249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.779249 (E_RNA) where: Base-Base interactions energy: -311.471 where: short stacking energy: -160.818 Base-Backbone interact. energy: -0.434 local terms energy: -180.874351 where: bonds (distance) C4'-P energy: -43.442 bonds (distance) P-C4' energy: -41.631 flat angles C4'-P-C4' energy: -37.670 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -41.465 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: 8, replica: 6 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -410.472906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.472906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.472906 (E_RNA) where: Base-Base interactions energy: -249.725 where: short stacking energy: -119.423 Base-Backbone interact. energy: 1.062 local terms energy: -161.809917 where: bonds (distance) C4'-P energy: -40.283 bonds (distance) P-C4' energy: -36.127 flat angles C4'-P-C4' energy: -41.623 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -20.603 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: 8 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -285.130124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.130124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.130124 (E_RNA) where: Base-Base interactions energy: -154.216 where: short stacking energy: -93.722 Base-Backbone interact. energy: 0.198 local terms energy: -131.112780 where: bonds (distance) C4'-P energy: -43.873 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -20.435 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: 9 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -259.282068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.282068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.282068 (E_RNA) where: Base-Base interactions energy: -143.445 where: short stacking energy: -89.358 Base-Backbone interact. energy: 0.009 local terms energy: -115.846576 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -37.106 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -4.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -802.504983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.504983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.504983 (E_RNA) where: Base-Base interactions energy: -547.543 where: short stacking energy: -256.965 Base-Backbone interact. energy: -0.794 local terms energy: -254.167876 where: bonds (distance) C4'-P energy: -40.860 bonds (distance) P-C4' energy: -42.307 flat angles C4'-P-C4' energy: -57.188 flat angles P-C4'-P energy: -38.261 tors. eta vs tors. theta energy: -75.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -758.336109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.336109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.336109 (E_RNA) where: Base-Base interactions energy: -512.962 where: short stacking energy: -229.820 Base-Backbone interact. energy: -0.145 local terms energy: -245.229388 where: bonds (distance) C4'-P energy: -43.510 bonds (distance) P-C4' energy: -44.807 flat angles C4'-P-C4' energy: -51.078 flat angles P-C4'-P energy: -35.214 tors. eta vs tors. theta energy: -70.621 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: 4 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -724.009439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.009439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.009439 (E_RNA) where: Base-Base interactions energy: -495.758 where: short stacking energy: -214.607 Base-Backbone interact. energy: -1.511 local terms energy: -226.740270 where: bonds (distance) C4'-P energy: -42.781 bonds (distance) P-C4' energy: -38.332 flat angles C4'-P-C4' energy: -50.628 flat angles P-C4'-P energy: -35.552 tors. eta vs tors. theta energy: -59.448 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: 4, replica: 3 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -691.906087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.906087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.906087 (E_RNA) where: Base-Base interactions energy: -463.135 where: short stacking energy: -230.340 Base-Backbone interact. energy: -0.032 local terms energy: -228.739458 where: bonds (distance) C4'-P energy: -43.985 bonds (distance) P-C4' energy: -42.343 flat angles C4'-P-C4' energy: -48.425 flat angles P-C4'-P energy: -28.608 tors. eta vs tors. theta energy: -65.378 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: 7 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -652.125750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.125750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.125750 (E_RNA) where: Base-Base interactions energy: -433.791 where: short stacking energy: -210.904 Base-Backbone interact. energy: -0.388 local terms energy: -217.947104 where: bonds (distance) C4'-P energy: -29.781 bonds (distance) P-C4' energy: -45.788 flat angles C4'-P-C4' energy: -48.465 flat angles P-C4'-P energy: -36.955 tors. eta vs tors. theta energy: -56.959 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: 1 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -650.597521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.597521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.597521 (E_RNA) where: Base-Base interactions energy: -439.958 where: short stacking energy: -184.576 Base-Backbone interact. energy: -1.442 local terms energy: -209.197725 where: bonds (distance) C4'-P energy: -44.418 bonds (distance) P-C4' energy: -36.877 flat angles C4'-P-C4' energy: -44.961 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -56.289 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: 7, replica: 10 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -486.874713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.874713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.874713 (E_RNA) where: Base-Base interactions energy: -316.796 where: short stacking energy: -169.142 Base-Backbone interact. energy: 1.282 local terms energy: -171.360938 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -37.393 flat angles C4'-P-C4' energy: -44.352 flat angles P-C4'-P energy: -25.865 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: 6 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -405.208941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.208941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.208941 (E_RNA) where: Base-Base interactions energy: -241.361 where: short stacking energy: -115.171 Base-Backbone interact. energy: -2.626 local terms energy: -161.222056 where: bonds (distance) C4'-P energy: -41.173 bonds (distance) P-C4' energy: -43.806 flat angles C4'-P-C4' energy: -39.576 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -17.208 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: 8 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -241.983439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.983439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.983439 (E_RNA) where: Base-Base interactions energy: -129.259 where: short stacking energy: -83.354 Base-Backbone interact. energy: 4.295 local terms energy: -117.019258 where: bonds (distance) C4'-P energy: -30.104 bonds (distance) P-C4' energy: -37.958 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -0.435 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: 10, replica: 9 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -272.456666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.456666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.456666 (E_RNA) where: Base-Base interactions energy: -122.087 where: short stacking energy: -81.445 Base-Backbone interact. energy: 1.378 local terms energy: -151.748598 where: bonds (distance) C4'-P energy: -35.852 bonds (distance) P-C4' energy: -39.110 flat angles C4'-P-C4' energy: -42.338 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -8.818 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: 1, replica: 2 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -799.062340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.062340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.062340 (E_RNA) where: Base-Base interactions energy: -555.366 where: short stacking energy: -255.226 Base-Backbone interact. energy: -0.891 local terms energy: -242.805813 where: bonds (distance) C4'-P energy: -37.038 bonds (distance) P-C4' energy: -47.423 flat angles C4'-P-C4' energy: -51.198 flat angles P-C4'-P energy: -34.759 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: 2, replica: 5 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -764.095290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.095290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.095290 (E_RNA) where: Base-Base interactions energy: -510.311 where: short stacking energy: -238.058 Base-Backbone interact. energy: -0.642 local terms energy: -253.142105 where: bonds (distance) C4'-P energy: -46.488 bonds (distance) P-C4' energy: -45.921 flat angles C4'-P-C4' energy: -51.601 flat angles P-C4'-P energy: -37.518 tors. eta vs tors. theta energy: -71.615 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: 4 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -739.610425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.610425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.610425 (E_RNA) where: Base-Base interactions energy: -497.421 where: short stacking energy: -223.058 Base-Backbone interact. energy: -0.935 local terms energy: -241.254276 where: bonds (distance) C4'-P energy: -45.187 bonds (distance) P-C4' energy: -44.424 flat angles C4'-P-C4' energy: -52.633 flat angles P-C4'-P energy: -34.448 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: 4, replica: 3 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -679.768642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.768642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.768642 (E_RNA) where: Base-Base interactions energy: -447.257 where: short stacking energy: -217.841 Base-Backbone interact. energy: -0.333 local terms energy: -232.179066 where: bonds (distance) C4'-P energy: -44.800 bonds (distance) P-C4' energy: -45.048 flat angles C4'-P-C4' energy: -47.494 flat angles P-C4'-P energy: -33.283 tors. eta vs tors. theta energy: -61.554 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: 5, replica: 7 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -646.050428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.050428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.050428 (E_RNA) where: Base-Base interactions energy: -436.022 where: short stacking energy: -207.554 Base-Backbone interact. energy: -1.243 local terms energy: -208.785783 where: bonds (distance) C4'-P energy: -32.664 bonds (distance) P-C4' energy: -45.696 flat angles C4'-P-C4' energy: -45.976 flat angles P-C4'-P energy: -28.825 tors. eta vs tors. theta energy: -55.624 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: 1 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -593.320019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.320019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.320019 (E_RNA) where: Base-Base interactions energy: -412.505 where: short stacking energy: -171.396 Base-Backbone interact. energy: -0.678 local terms energy: -180.137156 where: bonds (distance) C4'-P energy: -42.429 bonds (distance) P-C4' energy: -39.395 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -40.618 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: 6 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -434.381874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.381874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.381874 (E_RNA) where: Base-Base interactions energy: -255.742 where: short stacking energy: -120.381 Base-Backbone interact. energy: -1.016 local terms energy: -177.624039 where: bonds (distance) C4'-P energy: -41.906 bonds (distance) P-C4' energy: -38.738 flat angles C4'-P-C4' energy: -42.198 flat angles P-C4'-P energy: -35.529 tors. eta vs tors. theta energy: -19.253 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: 8, replica: 10 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -468.245452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.245452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.245452 (E_RNA) where: Base-Base interactions energy: -277.021 where: short stacking energy: -148.930 Base-Backbone interact. energy: 0.175 local terms energy: -191.399069 where: bonds (distance) C4'-P energy: -36.074 bonds (distance) P-C4' energy: -47.089 flat angles C4'-P-C4' energy: -38.039 flat angles P-C4'-P energy: -33.875 tors. eta vs tors. theta energy: -36.321 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: 8 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -287.492473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.492473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.492473 (E_RNA) where: Base-Base interactions energy: -126.074 where: short stacking energy: -88.654 Base-Backbone interact. energy: 0.583 local terms energy: -162.001489 where: bonds (distance) C4'-P energy: -42.118 bonds (distance) P-C4' energy: -43.272 flat angles C4'-P-C4' energy: -39.388 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -13.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -239.150728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.150728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.150728 (E_RNA) where: Base-Base interactions energy: -104.395 where: short stacking energy: -66.431 Base-Backbone interact. energy: -0.754 local terms energy: -134.001240 where: bonds (distance) C4'-P energy: -43.155 bonds (distance) P-C4' energy: -37.172 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: 2.165 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: 1, replica: 2 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -794.543478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.543478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.543478 (E_RNA) where: Base-Base interactions energy: -540.221 where: short stacking energy: -242.097 Base-Backbone interact. energy: -0.802 local terms energy: -253.519959 where: bonds (distance) C4'-P energy: -43.695 bonds (distance) P-C4' energy: -46.023 flat angles C4'-P-C4' energy: -49.454 flat angles P-C4'-P energy: -38.691 tors. eta vs tors. theta energy: -75.658 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: 2, replica: 5 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -771.351465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.351465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.351465 (E_RNA) where: Base-Base interactions energy: -528.244 where: short stacking energy: -242.361 Base-Backbone interact. energy: -1.160 local terms energy: -241.946515 where: bonds (distance) C4'-P energy: -45.242 bonds (distance) P-C4' energy: -46.775 flat angles C4'-P-C4' energy: -41.879 flat angles P-C4'-P energy: -36.361 tors. eta vs tors. theta energy: -71.690 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: 4 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -729.898628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.898628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.898628 (E_RNA) where: Base-Base interactions energy: -498.083 where: short stacking energy: -231.416 Base-Backbone interact. energy: -0.502 local terms energy: -231.313455 where: bonds (distance) C4'-P energy: -35.050 bonds (distance) P-C4' energy: -41.781 flat angles C4'-P-C4' energy: -53.681 flat angles P-C4'-P energy: -35.715 tors. eta vs tors. theta energy: -65.086 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: 4, replica: 7 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -641.524195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.524195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.524195 (E_RNA) where: Base-Base interactions energy: -420.372 where: short stacking energy: -184.135 Base-Backbone interact. energy: -1.123 local terms energy: -220.029398 where: bonds (distance) C4'-P energy: -45.211 bonds (distance) P-C4' energy: -40.955 flat angles C4'-P-C4' energy: -43.920 flat angles P-C4'-P energy: -34.357 tors. eta vs tors. theta energy: -55.587 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: 3 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -675.459013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.459013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.459013 (E_RNA) where: Base-Base interactions energy: -449.667 where: short stacking energy: -214.492 Base-Backbone interact. energy: -0.731 local terms energy: -225.061049 where: bonds (distance) C4'-P energy: -34.924 bonds (distance) P-C4' energy: -40.012 flat angles C4'-P-C4' energy: -53.840 flat angles P-C4'-P energy: -30.676 tors. eta vs tors. theta energy: -65.609 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: 1 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -599.608165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.608165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.608165 (E_RNA) where: Base-Base interactions energy: -397.328 where: short stacking energy: -177.113 Base-Backbone interact. energy: -1.082 local terms energy: -201.198005 where: bonds (distance) C4'-P energy: -34.322 bonds (distance) P-C4' energy: -38.961 flat angles C4'-P-C4' energy: -48.749 flat angles P-C4'-P energy: -31.626 tors. eta vs tors. theta energy: -47.541 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: 7, replica: 6 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -521.880973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.880973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.880973 (E_RNA) where: Base-Base interactions energy: -347.314 where: short stacking energy: -142.153 Base-Backbone interact. energy: -0.443 local terms energy: -174.123452 where: bonds (distance) C4'-P energy: -38.018 bonds (distance) P-C4' energy: -43.094 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -27.350 tors. eta vs tors. theta energy: -31.501 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: 375 Temperature: 1.250000 Total energy: -483.200152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.200152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.200152 (E_RNA) where: Base-Base interactions energy: -303.977 where: short stacking energy: -142.226 Base-Backbone interact. energy: -0.707 local terms energy: -178.515644 where: bonds (distance) C4'-P energy: -33.444 bonds (distance) P-C4' energy: -47.369 flat angles C4'-P-C4' energy: -45.229 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -31.602 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: 8 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -277.952567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.952567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.952567 (E_RNA) where: Base-Base interactions energy: -135.665 where: short stacking energy: -86.003 Base-Backbone interact. energy: 0.241 local terms energy: -142.528688 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -46.098 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -13.671 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: 10, replica: 9 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -212.876856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.876856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.876856 (E_RNA) where: Base-Base interactions energy: -89.881 where: short stacking energy: -71.685 Base-Backbone interact. energy: -0.789 local terms energy: -122.206771 where: bonds (distance) C4'-P energy: -40.228 bonds (distance) P-C4' energy: -33.370 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -0.483 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: 2 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -789.826028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.826028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.826028 (E_RNA) where: Base-Base interactions energy: -536.563 where: short stacking energy: -245.968 Base-Backbone interact. energy: -0.981 local terms energy: -252.281956 where: bonds (distance) C4'-P energy: -43.753 bonds (distance) P-C4' energy: -51.029 flat angles C4'-P-C4' energy: -48.603 flat angles P-C4'-P energy: -35.096 tors. eta vs tors. theta energy: -73.800 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: 2, replica: 5 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -777.687691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.687691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.687691 (E_RNA) where: Base-Base interactions energy: -537.511 where: short stacking energy: -258.464 Base-Backbone interact. energy: -0.416 local terms energy: -239.760743 where: bonds (distance) C4'-P energy: -37.419 bonds (distance) P-C4' energy: -38.806 flat angles C4'-P-C4' energy: -49.058 flat angles P-C4'-P energy: -36.495 tors. eta vs tors. theta energy: -77.983 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: 7 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -684.894350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.894350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.894350 (E_RNA) where: Base-Base interactions energy: -452.634 where: short stacking energy: -219.024 Base-Backbone interact. energy: -1.253 local terms energy: -231.007346 where: bonds (distance) C4'-P energy: -42.783 bonds (distance) P-C4' energy: -42.191 flat angles C4'-P-C4' energy: -51.287 flat angles P-C4'-P energy: -32.182 tors. eta vs tors. theta energy: -62.564 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: 4, replica: 4 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -701.664587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.664587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.664587 (E_RNA) where: Base-Base interactions energy: -472.328 where: short stacking energy: -205.986 Base-Backbone interact. energy: -0.841 local terms energy: -228.495091 where: bonds (distance) C4'-P energy: -43.667 bonds (distance) P-C4' energy: -46.690 flat angles C4'-P-C4' energy: -42.802 flat angles P-C4'-P energy: -32.375 tors. eta vs tors. theta energy: -62.961 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: 5, replica: 3 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -685.164108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.164108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.164108 (E_RNA) where: Base-Base interactions energy: -446.147 where: short stacking energy: -232.930 Base-Backbone interact. energy: 0.022 local terms energy: -239.039432 where: bonds (distance) C4'-P energy: -38.965 bonds (distance) P-C4' energy: -42.158 flat angles C4'-P-C4' energy: -46.291 flat angles P-C4'-P energy: -39.738 tors. eta vs tors. theta energy: -71.888 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: 1 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -609.822866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.822866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.822866 (E_RNA) where: Base-Base interactions energy: -410.560 where: short stacking energy: -172.025 Base-Backbone interact. energy: 1.132 local terms energy: -200.394619 where: bonds (distance) C4'-P energy: -41.223 bonds (distance) P-C4' energy: -39.801 flat angles C4'-P-C4' energy: -40.203 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -54.730 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: 7, replica: 6 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -523.054193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.054193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.054193 (E_RNA) where: Base-Base interactions energy: -346.765 where: short stacking energy: -160.937 Base-Backbone interact. energy: -0.832 local terms energy: -175.456837 where: bonds (distance) C4'-P energy: -32.659 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -47.920 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -38.089 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: 10 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -492.241157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.241157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.241157 (E_RNA) where: Base-Base interactions energy: -314.097 where: short stacking energy: -158.411 Base-Backbone interact. energy: 0.929 local terms energy: -179.072910 where: bonds (distance) C4'-P energy: -33.196 bonds (distance) P-C4' energy: -42.976 flat angles C4'-P-C4' energy: -39.086 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -35.843 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: 9, replica: 8 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -339.929741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.929741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.929741 (E_RNA) where: Base-Base interactions energy: -181.237 where: short stacking energy: -93.564 Base-Backbone interact. energy: -1.236 local terms energy: -157.455796 where: bonds (distance) C4'-P energy: -43.323 bonds (distance) P-C4' energy: -38.558 flat angles C4'-P-C4' energy: -38.328 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -10.714 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: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -212.486041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.486041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.486041 (E_RNA) where: Base-Base interactions energy: -102.887 where: short stacking energy: -71.302 Base-Backbone interact. energy: -0.416 local terms energy: -109.183084 where: bonds (distance) C4'-P energy: -32.558 bonds (distance) P-C4' energy: -34.165 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -17.893 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: 2 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -795.044324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.044324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.044324 (E_RNA) where: Base-Base interactions energy: -547.549 where: short stacking energy: -235.211 Base-Backbone interact. energy: 0.160 local terms energy: -247.654872 where: bonds (distance) C4'-P energy: -42.773 bonds (distance) P-C4' energy: -48.236 flat angles C4'-P-C4' energy: -49.762 flat angles P-C4'-P energy: -33.270 tors. eta vs tors. theta energy: -73.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -780.704080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.704080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.704080 (E_RNA) where: Base-Base interactions energy: -542.142 where: short stacking energy: -242.813 Base-Backbone interact. energy: -0.104 local terms energy: -238.458217 where: bonds (distance) C4'-P energy: -32.859 bonds (distance) P-C4' energy: -43.608 flat angles C4'-P-C4' energy: -52.802 flat angles P-C4'-P energy: -33.062 tors. eta vs tors. theta energy: -76.127 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: 3, replica: 7 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -707.318065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.318065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.318065 (E_RNA) where: Base-Base interactions energy: -473.337 where: short stacking energy: -226.265 Base-Backbone interact. energy: -1.503 local terms energy: -232.478211 where: bonds (distance) C4'-P energy: -43.144 bonds (distance) P-C4' energy: -41.978 flat angles C4'-P-C4' energy: -49.105 flat angles P-C4'-P energy: -36.451 tors. eta vs tors. theta energy: -61.800 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: 3 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -688.833365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.833365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.833365 (E_RNA) where: Base-Base interactions energy: -464.792 where: short stacking energy: -225.483 Base-Backbone interact. energy: -1.413 local terms energy: -222.628374 where: bonds (distance) C4'-P energy: -44.830 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -54.359 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -67.676 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: 4 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -678.976344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.976344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.976344 (E_RNA) where: Base-Base interactions energy: -462.566 where: short stacking energy: -212.579 Base-Backbone interact. energy: 3.311 local terms energy: -219.720695 where: bonds (distance) C4'-P energy: -43.914 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -46.739 flat angles P-C4'-P energy: -33.038 tors. eta vs tors. theta energy: -65.570 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: 6, replica: 1 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -581.054015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.054015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.054015 (E_RNA) where: Base-Base interactions energy: -385.913 where: short stacking energy: -200.571 Base-Backbone interact. energy: 0.968 local terms energy: -196.109413 where: bonds (distance) C4'-P energy: -36.285 bonds (distance) P-C4' energy: -33.215 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -33.049 tors. eta vs tors. theta energy: -59.630 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: 6 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -473.938845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.938845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.938845 (E_RNA) where: Base-Base interactions energy: -286.815 where: short stacking energy: -147.446 Base-Backbone interact. energy: -1.261 local terms energy: -185.862846 where: bonds (distance) C4'-P energy: -40.700 bonds (distance) P-C4' energy: -42.362 flat angles C4'-P-C4' energy: -44.410 flat angles P-C4'-P energy: -28.412 tors. eta vs tors. theta energy: -29.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -494.334266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.334266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.334266 (E_RNA) where: Base-Base interactions energy: -301.836 where: short stacking energy: -156.016 Base-Backbone interact. energy: -0.503 local terms energy: -191.994477 where: bonds (distance) C4'-P energy: -39.766 bonds (distance) P-C4' energy: -33.672 flat angles C4'-P-C4' energy: -41.182 flat angles P-C4'-P energy: -34.148 tors. eta vs tors. theta energy: -43.227 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: 9, replica: 8 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -294.111944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.111944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.111944 (E_RNA) where: Base-Base interactions energy: -140.778 where: short stacking energy: -84.123 Base-Backbone interact. energy: 1.661 local terms energy: -154.994782 where: bonds (distance) C4'-P energy: -49.547 bonds (distance) P-C4' energy: -41.285 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -8.782 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: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -208.314216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.314216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.314216 (E_RNA) where: Base-Base interactions energy: -60.478 where: short stacking energy: -57.195 Base-Backbone interact. energy: -0.498 local terms energy: -147.337900 where: bonds (distance) C4'-P energy: -39.674 bonds (distance) P-C4' energy: -43.235 flat angles C4'-P-C4' energy: -39.156 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -1.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -798.142591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.142591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.142591 (E_RNA) where: Base-Base interactions energy: -544.769 where: short stacking energy: -261.334 Base-Backbone interact. energy: -1.295 local terms energy: -252.078666 where: bonds (distance) C4'-P energy: -47.422 bonds (distance) P-C4' energy: -47.009 flat angles C4'-P-C4' energy: -53.660 flat angles P-C4'-P energy: -27.907 tors. eta vs tors. theta energy: -76.081 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: 2, replica: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -767.439291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.439291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.439291 (E_RNA) where: Base-Base interactions energy: -532.777 where: short stacking energy: -228.660 Base-Backbone interact. energy: -2.509 local terms energy: -232.153091 where: bonds (distance) C4'-P energy: -44.448 bonds (distance) P-C4' energy: -36.372 flat angles C4'-P-C4' energy: -44.999 flat angles P-C4'-P energy: -34.104 tors. eta vs tors. theta energy: -72.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -715.864563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.864563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.864563 (E_RNA) where: Base-Base interactions energy: -485.066 where: short stacking energy: -238.052 Base-Backbone interact. energy: -1.042 local terms energy: -229.755942 where: bonds (distance) C4'-P energy: -44.004 bonds (distance) P-C4' energy: -36.365 flat angles C4'-P-C4' energy: -51.550 flat angles P-C4'-P energy: -31.018 tors. eta vs tors. theta energy: -66.818 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: 4, replica: 7 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -676.650990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.650990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.650990 (E_RNA) where: Base-Base interactions energy: -453.064 where: short stacking energy: -222.445 Base-Backbone interact. energy: -0.311 local terms energy: -223.276369 where: bonds (distance) C4'-P energy: -47.288 bonds (distance) P-C4' energy: -37.816 flat angles C4'-P-C4' energy: -41.620 flat angles P-C4'-P energy: -27.772 tors. eta vs tors. theta energy: -68.781 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: 5, replica: 4 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -706.238377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.238377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.238377 (E_RNA) where: Base-Base interactions energy: -467.416 where: short stacking energy: -213.149 Base-Backbone interact. energy: 2.141 local terms energy: -240.963959 where: bonds (distance) C4'-P energy: -40.412 bonds (distance) P-C4' energy: -46.616 flat angles C4'-P-C4' energy: -50.828 flat angles P-C4'-P energy: -40.510 tors. eta vs tors. theta energy: -62.597 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: 6, replica: 1 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -596.285899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.285899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.285899 (E_RNA) where: Base-Base interactions energy: -387.786 where: short stacking energy: -186.901 Base-Backbone interact. energy: 0.913 local terms energy: -209.412754 where: bonds (distance) C4'-P energy: -38.765 bonds (distance) P-C4' energy: -47.199 flat angles C4'-P-C4' energy: -44.552 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -55.878 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: 7, replica: 10 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -494.085224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.085224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.085224 (E_RNA) where: Base-Base interactions energy: -322.566 where: short stacking energy: -155.322 Base-Backbone interact. energy: -0.580 local terms energy: -170.939313 where: bonds (distance) C4'-P energy: -31.356 bonds (distance) P-C4' energy: -41.671 flat angles C4'-P-C4' energy: -39.589 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -32.748 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: 8, replica: 6 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -441.114113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.114113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.114113 (E_RNA) where: Base-Base interactions energy: -267.218 where: short stacking energy: -138.657 Base-Backbone interact. energy: -0.864 local terms energy: -173.031537 where: bonds (distance) C4'-P energy: -39.146 bonds (distance) P-C4' energy: -43.893 flat angles C4'-P-C4' energy: -38.417 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -25.095 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: 9 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -224.021590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.021590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.021590 (E_RNA) where: Base-Base interactions energy: -105.168 where: short stacking energy: -77.060 Base-Backbone interact. energy: -0.392 local terms energy: -118.461346 where: bonds (distance) C4'-P energy: -35.820 bonds (distance) P-C4' energy: -34.945 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: 2.713 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: 10, replica: 8 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -286.139067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.139067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.139067 (E_RNA) where: Base-Base interactions energy: -142.024 where: short stacking energy: -83.282 Base-Backbone interact. energy: -1.898 local terms energy: -142.216813 where: bonds (distance) C4'-P energy: -40.873 bonds (distance) P-C4' energy: -34.107 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -8.925 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: 2 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -808.354216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.354216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.354216 (E_RNA) where: Base-Base interactions energy: -544.918 where: short stacking energy: -251.891 Base-Backbone interact. energy: -2.350 local terms energy: -261.086389 where: bonds (distance) C4'-P energy: -49.624 bonds (distance) P-C4' energy: -48.429 flat angles C4'-P-C4' energy: -53.943 flat angles P-C4'-P energy: -35.116 tors. eta vs tors. theta energy: -73.975 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: 2, replica: 5 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -765.982714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.982714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.982714 (E_RNA) where: Base-Base interactions energy: -528.913 where: short stacking energy: -226.857 Base-Backbone interact. energy: -1.508 local terms energy: -235.561561 where: bonds (distance) C4'-P energy: -46.883 bonds (distance) P-C4' energy: -48.317 flat angles C4'-P-C4' energy: -44.623 flat angles P-C4'-P energy: -30.003 tors. eta vs tors. theta energy: -65.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -695.654614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.654614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.654614 (E_RNA) where: Base-Base interactions energy: -459.518 where: short stacking energy: -225.209 Base-Backbone interact. energy: -1.221 local terms energy: -234.915814 where: bonds (distance) C4'-P energy: -34.162 bonds (distance) P-C4' energy: -48.158 flat angles C4'-P-C4' energy: -53.269 flat angles P-C4'-P energy: -37.018 tors. eta vs tors. theta energy: -62.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -683.311154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.311154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.311154 (E_RNA) where: Base-Base interactions energy: -468.800 where: short stacking energy: -215.284 Base-Backbone interact. energy: 0.003 local terms energy: -214.513217 where: bonds (distance) C4'-P energy: -32.029 bonds (distance) P-C4' energy: -39.419 flat angles C4'-P-C4' energy: -45.967 flat angles P-C4'-P energy: -34.576 tors. eta vs tors. theta energy: -62.522 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: 5, replica: 4 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -667.691105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.691105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.691105 (E_RNA) where: Base-Base interactions energy: -450.439 where: short stacking energy: -206.395 Base-Backbone interact. energy: -2.043 local terms energy: -215.209256 where: bonds (distance) C4'-P energy: -37.279 bonds (distance) P-C4' energy: -41.101 flat angles C4'-P-C4' energy: -45.821 flat angles P-C4'-P energy: -32.316 tors. eta vs tors. theta energy: -58.693 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: 6, replica: 10 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -521.556134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.556134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.556134 (E_RNA) where: Base-Base interactions energy: -312.977 where: short stacking energy: -167.257 Base-Backbone interact. energy: 1.009 local terms energy: -209.587934 where: bonds (distance) C4'-P energy: -42.450 bonds (distance) P-C4' energy: -38.493 flat angles C4'-P-C4' energy: -54.757 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -48.069 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: 1 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -583.797385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.797385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.797385 (E_RNA) where: Base-Base interactions energy: -387.892 where: short stacking energy: -203.259 Base-Backbone interact. energy: -0.888 local terms energy: -195.016618 where: bonds (distance) C4'-P energy: -36.005 bonds (distance) P-C4' energy: -32.456 flat angles C4'-P-C4' energy: -43.856 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -58.571 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: 8, replica: 6 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -460.117730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.117730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.117730 (E_RNA) where: Base-Base interactions energy: -287.176 where: short stacking energy: -138.824 Base-Backbone interact. energy: -1.402 local terms energy: -171.539568 where: bonds (distance) C4'-P energy: -44.379 bonds (distance) P-C4' energy: -40.781 flat angles C4'-P-C4' energy: -34.948 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -25.133 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: 9 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -214.707226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.707226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.707226 (E_RNA) where: Base-Base interactions energy: -76.164 where: short stacking energy: -69.002 Base-Backbone interact. energy: -0.497 local terms energy: -138.047029 where: bonds (distance) C4'-P energy: -47.018 bonds (distance) P-C4' energy: -41.626 flat angles C4'-P-C4' energy: -35.954 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: 7.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -281.704319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.704319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.704319 (E_RNA) where: Base-Base interactions energy: -146.186 where: short stacking energy: -81.718 Base-Backbone interact. energy: -0.345 local terms energy: -135.173349 where: bonds (distance) C4'-P energy: -34.818 bonds (distance) P-C4' energy: -42.736 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -9.696 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: 1, replica: 2 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -803.055452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.055452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.055452 (E_RNA) where: Base-Base interactions energy: -536.570 where: short stacking energy: -244.136 Base-Backbone interact. energy: -0.366 local terms energy: -266.119509 where: bonds (distance) C4'-P energy: -50.598 bonds (distance) P-C4' energy: -45.392 flat angles C4'-P-C4' energy: -55.367 flat angles P-C4'-P energy: -40.938 tors. eta vs tors. theta energy: -73.825 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: 2, replica: 5 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -765.085564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.085564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.085564 (E_RNA) where: Base-Base interactions energy: -516.639 where: short stacking energy: -241.057 Base-Backbone interact. energy: -1.821 local terms energy: -246.625531 where: bonds (distance) C4'-P energy: -48.922 bonds (distance) P-C4' energy: -47.999 flat angles C4'-P-C4' energy: -44.858 flat angles P-C4'-P energy: -32.273 tors. eta vs tors. theta energy: -72.575 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: 7 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -693.474595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.474595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.474595 (E_RNA) where: Base-Base interactions energy: -452.131 where: short stacking energy: -226.627 Base-Backbone interact. energy: -3.559 local terms energy: -237.783996 where: bonds (distance) C4'-P energy: -45.674 bonds (distance) P-C4' energy: -39.040 flat angles C4'-P-C4' energy: -50.068 flat angles P-C4'-P energy: -36.035 tors. eta vs tors. theta energy: -66.967 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: 4, replica: 3 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -695.276743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.276743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.276743 (E_RNA) where: Base-Base interactions energy: -444.173 where: short stacking energy: -218.195 Base-Backbone interact. energy: -0.274 local terms energy: -250.829706 where: bonds (distance) C4'-P energy: -50.883 bonds (distance) P-C4' energy: -45.688 flat angles C4'-P-C4' energy: -51.236 flat angles P-C4'-P energy: -37.959 tors. eta vs tors. theta energy: -65.063 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: 4 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -686.538666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.538666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.538666 (E_RNA) where: Base-Base interactions energy: -471.317 where: short stacking energy: -237.073 Base-Backbone interact. energy: -0.603 local terms energy: -214.618220 where: bonds (distance) C4'-P energy: -38.156 bonds (distance) P-C4' energy: -37.122 flat angles C4'-P-C4' energy: -45.368 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -68.365 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: 10 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -504.762043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.762043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.762043 (E_RNA) where: Base-Base interactions energy: -307.365 where: short stacking energy: -175.402 Base-Backbone interact. energy: -1.169 local terms energy: -196.227820 where: bonds (distance) C4'-P energy: -38.664 bonds (distance) P-C4' energy: -47.373 flat angles C4'-P-C4' energy: -37.570 flat angles P-C4'-P energy: -31.303 tors. eta vs tors. theta energy: -41.318 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: 7, replica: 1 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -553.327963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.327963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.327963 (E_RNA) where: Base-Base interactions energy: -356.879 where: short stacking energy: -164.091 Base-Backbone interact. energy: -0.172 local terms energy: -196.277156 where: bonds (distance) C4'-P energy: -44.956 bonds (distance) P-C4' energy: -43.719 flat angles C4'-P-C4' energy: -37.552 flat angles P-C4'-P energy: -28.770 tors. eta vs tors. theta energy: -41.281 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: 8, replica: 6 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -471.055472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.055472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.055472 (E_RNA) where: Base-Base interactions energy: -291.553 where: short stacking energy: -161.858 Base-Backbone interact. energy: 2.102 local terms energy: -181.604694 where: bonds (distance) C4'-P energy: -37.369 bonds (distance) P-C4' energy: -39.541 flat angles C4'-P-C4' energy: -41.917 flat angles P-C4'-P energy: -30.610 tors. eta vs tors. theta energy: -32.168 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: 8 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -284.944943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.944943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.944943 (E_RNA) where: Base-Base interactions energy: -151.100 where: short stacking energy: -86.794 Base-Backbone interact. energy: 5.474 local terms energy: -139.319604 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -45.007 flat angles C4'-P-C4' energy: -40.974 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -4.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -227.133980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.133980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.133980 (E_RNA) where: Base-Base interactions energy: -92.838 where: short stacking energy: -79.112 Base-Backbone interact. energy: 0.164 local terms energy: -134.460035 where: bonds (distance) C4'-P energy: -41.802 bonds (distance) P-C4' energy: -32.495 flat angles C4'-P-C4' energy: -38.686 flat angles P-C4'-P energy: -10.929 tors. eta vs tors. theta energy: -10.548 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: 2 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -796.770011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.770011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.770011 (E_RNA) where: Base-Base interactions energy: -554.802 where: short stacking energy: -258.375 Base-Backbone interact. energy: -0.469 local terms energy: -241.499332 where: bonds (distance) C4'-P energy: -40.510 bonds (distance) P-C4' energy: -45.037 flat angles C4'-P-C4' energy: -50.396 flat angles P-C4'-P energy: -30.306 tors. eta vs tors. theta energy: -75.251 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: 5 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -750.940451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.940451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.940451 (E_RNA) where: Base-Base interactions energy: -514.663 where: short stacking energy: -229.720 Base-Backbone interact. energy: -0.662 local terms energy: -235.615139 where: bonds (distance) C4'-P energy: -48.142 bonds (distance) P-C4' energy: -45.538 flat angles C4'-P-C4' energy: -47.431 flat angles P-C4'-P energy: -30.621 tors. eta vs tors. theta energy: -63.883 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: 7 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -712.399604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.399604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.399604 (E_RNA) where: Base-Base interactions energy: -484.314 where: short stacking energy: -234.653 Base-Backbone interact. energy: -2.106 local terms energy: -225.980444 where: bonds (distance) C4'-P energy: -34.075 bonds (distance) P-C4' energy: -34.530 flat angles C4'-P-C4' energy: -49.017 flat angles P-C4'-P energy: -35.271 tors. eta vs tors. theta energy: -73.088 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: 4, replica: 4 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -697.396516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.396516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.396516 (E_RNA) where: Base-Base interactions energy: -477.832 where: short stacking energy: -233.180 Base-Backbone interact. energy: -0.384 local terms energy: -219.181339 where: bonds (distance) C4'-P energy: -35.724 bonds (distance) P-C4' energy: -35.721 flat angles C4'-P-C4' energy: -46.628 flat angles P-C4'-P energy: -34.077 tors. eta vs tors. theta energy: -67.031 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: 5, replica: 3 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -669.686199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.686199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.686199 (E_RNA) where: Base-Base interactions energy: -445.851 where: short stacking energy: -202.331 Base-Backbone interact. energy: -1.640 local terms energy: -222.194575 where: bonds (distance) C4'-P energy: -41.802 bonds (distance) P-C4' energy: -40.788 flat angles C4'-P-C4' energy: -50.739 flat angles P-C4'-P energy: -28.968 tors. eta vs tors. theta energy: -59.897 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: 1 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -598.911392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.911392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.911392 (E_RNA) where: Base-Base interactions energy: -385.005 where: short stacking energy: -192.342 Base-Backbone interact. energy: -1.881 local terms energy: -212.025851 where: bonds (distance) C4'-P energy: -37.700 bonds (distance) P-C4' energy: -42.220 flat angles C4'-P-C4' energy: -40.367 flat angles P-C4'-P energy: -33.784 tors. eta vs tors. theta energy: -57.956 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: 7, replica: 10 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -514.208066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.208066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.208066 (E_RNA) where: Base-Base interactions energy: -312.427 where: short stacking energy: -170.247 Base-Backbone interact. energy: -1.459 local terms energy: -200.321348 where: bonds (distance) C4'-P energy: -33.609 bonds (distance) P-C4' energy: -47.569 flat angles C4'-P-C4' energy: -39.301 flat angles P-C4'-P energy: -28.407 tors. eta vs tors. theta energy: -51.435 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: 6 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -455.192671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.192671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.192671 (E_RNA) where: Base-Base interactions energy: -282.904 where: short stacking energy: -140.185 Base-Backbone interact. energy: -2.073 local terms energy: -170.215446 where: bonds (distance) C4'-P energy: -44.165 bonds (distance) P-C4' energy: -38.975 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -32.420 tors. eta vs tors. theta energy: -23.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -270.158762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.158762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.158762 (E_RNA) where: Base-Base interactions energy: -147.864 where: short stacking energy: -94.140 Base-Backbone interact. energy: -0.301 local terms energy: -121.993704 where: bonds (distance) C4'-P energy: -32.036 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -37.468 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -6.412 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: 9 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -216.726203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.726203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.726203 (E_RNA) where: Base-Base interactions energy: -108.732 where: short stacking energy: -66.888 Base-Backbone interact. energy: 2.053 local terms energy: -110.046736 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -33.254 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -2.703 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: 1, replica: 2 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -805.625110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.625110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.625110 (E_RNA) where: Base-Base interactions energy: -564.531 where: short stacking energy: -251.035 Base-Backbone interact. energy: -1.352 local terms energy: -239.742060 where: bonds (distance) C4'-P energy: -38.601 bonds (distance) P-C4' energy: -43.588 flat angles C4'-P-C4' energy: -53.600 flat angles P-C4'-P energy: -31.852 tors. eta vs tors. theta energy: -72.101 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: 2, replica: 5 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -759.768646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.768646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.768646 (E_RNA) where: Base-Base interactions energy: -519.029 where: short stacking energy: -232.722 Base-Backbone interact. energy: 1.245 local terms energy: -241.984552 where: bonds (distance) C4'-P energy: -42.668 bonds (distance) P-C4' energy: -46.496 flat angles C4'-P-C4' energy: -50.743 flat angles P-C4'-P energy: -32.432 tors. eta vs tors. theta energy: -69.645 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: 3, replica: 7 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -693.331767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.331767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.331767 (E_RNA) where: Base-Base interactions energy: -459.645 where: short stacking energy: -210.727 Base-Backbone interact. energy: -0.388 local terms energy: -233.298322 where: bonds (distance) C4'-P energy: -41.918 bonds (distance) P-C4' energy: -45.641 flat angles C4'-P-C4' energy: -45.343 flat angles P-C4'-P energy: -36.610 tors. eta vs tors. theta energy: -63.786 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: 4, replica: 4 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -716.212598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.212598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.212598 (E_RNA) where: Base-Base interactions energy: -460.647 where: short stacking energy: -212.404 Base-Backbone interact. energy: -1.114 local terms energy: -254.451637 where: bonds (distance) C4'-P energy: -50.510 bonds (distance) P-C4' energy: -46.780 flat angles C4'-P-C4' energy: -51.726 flat angles P-C4'-P energy: -36.503 tors. eta vs tors. theta energy: -68.932 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: 5, replica: 3 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -689.242225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.242225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.242225 (E_RNA) where: Base-Base interactions energy: -462.846 where: short stacking energy: -220.550 Base-Backbone interact. energy: -1.632 local terms energy: -224.764828 where: bonds (distance) C4'-P energy: -33.969 bonds (distance) P-C4' energy: -37.407 flat angles C4'-P-C4' energy: -46.521 flat angles P-C4'-P energy: -37.651 tors. eta vs tors. theta energy: -69.217 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: 6, replica: 1 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -572.110256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.110256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.110256 (E_RNA) where: Base-Base interactions energy: -384.051 where: short stacking energy: -182.581 Base-Backbone interact. energy: -0.823 local terms energy: -187.236345 where: bonds (distance) C4'-P energy: -30.177 bonds (distance) P-C4' energy: -42.372 flat angles C4'-P-C4' energy: -45.164 flat angles P-C4'-P energy: -22.141 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: 7, replica: 10 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -471.292079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.292079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.292079 (E_RNA) where: Base-Base interactions energy: -295.287 where: short stacking energy: -147.081 Base-Backbone interact. energy: 2.076 local terms energy: -178.080844 where: bonds (distance) C4'-P energy: -32.857 bonds (distance) P-C4' energy: -40.132 flat angles C4'-P-C4' energy: -47.346 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -34.322 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: 8, replica: 6 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -449.616256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.616256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.616256 (E_RNA) where: Base-Base interactions energy: -277.743 where: short stacking energy: -127.673 Base-Backbone interact. energy: 1.216 local terms energy: -173.088856 where: bonds (distance) C4'-P energy: -48.595 bonds (distance) P-C4' energy: -38.204 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -29.623 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: 8 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -279.375627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.375627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.375627 (E_RNA) where: Base-Base interactions energy: -132.338 where: short stacking energy: -80.777 Base-Backbone interact. energy: -0.736 local terms energy: -146.301910 where: bonds (distance) C4'-P energy: -43.265 bonds (distance) P-C4' energy: -44.444 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -10.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -206.891236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.891236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.891236 (E_RNA) where: Base-Base interactions energy: -77.179 where: short stacking energy: -59.854 Base-Backbone interact. energy: 2.545 local terms energy: -132.256851 where: bonds (distance) C4'-P energy: -35.547 bonds (distance) P-C4' energy: -46.145 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -9.909 tors. eta vs tors. theta energy: -6.401 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: 1, replica: 2 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -797.545768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.545768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.545768 (E_RNA) where: Base-Base interactions energy: -554.061 where: short stacking energy: -241.576 Base-Backbone interact. energy: -0.873 local terms energy: -242.611941 where: bonds (distance) C4'-P energy: -37.840 bonds (distance) P-C4' energy: -48.209 flat angles C4'-P-C4' energy: -50.747 flat angles P-C4'-P energy: -37.429 tors. eta vs tors. theta energy: -68.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -760.393356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.393356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.393356 (E_RNA) where: Base-Base interactions energy: -505.742 where: short stacking energy: -227.993 Base-Backbone interact. energy: -1.247 local terms energy: -253.404310 where: bonds (distance) C4'-P energy: -50.124 bonds (distance) P-C4' energy: -39.172 flat angles C4'-P-C4' energy: -55.022 flat angles P-C4'-P energy: -39.932 tors. eta vs tors. theta energy: -69.155 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: 3, replica: 7 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -673.284781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.284781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.284781 (E_RNA) where: Base-Base interactions energy: -445.990 where: short stacking energy: -221.351 Base-Backbone interact. energy: -2.118 local terms energy: -225.176183 where: bonds (distance) C4'-P energy: -39.014 bonds (distance) P-C4' energy: -45.109 flat angles C4'-P-C4' energy: -50.152 flat angles P-C4'-P energy: -32.666 tors. eta vs tors. theta energy: -58.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -687.539956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.539956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.539956 (E_RNA) where: Base-Base interactions energy: -454.503 where: short stacking energy: -220.719 Base-Backbone interact. energy: 0.278 local terms energy: -233.315056 where: bonds (distance) C4'-P energy: -33.609 bonds (distance) P-C4' energy: -44.579 flat angles C4'-P-C4' energy: -46.804 flat angles P-C4'-P energy: -38.508 tors. eta vs tors. theta energy: -69.815 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: 5, replica: 4 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -671.600492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.600492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.600492 (E_RNA) where: Base-Base interactions energy: -451.413 where: short stacking energy: -212.019 Base-Backbone interact. energy: -0.535 local terms energy: -219.652273 where: bonds (distance) C4'-P energy: -32.313 bonds (distance) P-C4' energy: -49.213 flat angles C4'-P-C4' energy: -48.281 flat angles P-C4'-P energy: -29.641 tors. eta vs tors. theta energy: -60.205 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: 6, replica: 1 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -575.704686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.704686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.704686 (E_RNA) where: Base-Base interactions energy: -359.858 where: short stacking energy: -186.575 Base-Backbone interact. energy: -0.115 local terms energy: -215.731317 where: bonds (distance) C4'-P energy: -43.433 bonds (distance) P-C4' energy: -38.856 flat angles C4'-P-C4' energy: -43.675 flat angles P-C4'-P energy: -34.815 tors. eta vs tors. theta energy: -54.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -502.824887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.824887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.824887 (E_RNA) where: Base-Base interactions energy: -301.988 where: short stacking energy: -162.731 Base-Backbone interact. energy: -0.542 local terms energy: -200.294818 where: bonds (distance) C4'-P energy: -38.806 bonds (distance) P-C4' energy: -45.318 flat angles C4'-P-C4' energy: -45.156 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -43.976 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: 8, replica: 6 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -484.452405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.452405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.452405 (E_RNA) where: Base-Base interactions energy: -300.287 where: short stacking energy: -148.114 Base-Backbone interact. energy: -0.304 local terms energy: -183.861088 where: bonds (distance) C4'-P energy: -41.996 bonds (distance) P-C4' energy: -40.928 flat angles C4'-P-C4' energy: -38.609 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -37.345 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: 9, replica: 8 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -278.398809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.398809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.398809 (E_RNA) where: Base-Base interactions energy: -125.098 where: short stacking energy: -86.794 Base-Backbone interact. energy: -0.216 local terms energy: -153.085408 where: bonds (distance) C4'-P energy: -37.596 bonds (distance) P-C4' energy: -37.621 flat angles C4'-P-C4' energy: -41.179 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -16.307 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: 9 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -271.655716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.655716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.655716 (E_RNA) where: Base-Base interactions energy: -130.479 where: short stacking energy: -77.304 Base-Backbone interact. energy: -1.279 local terms energy: -139.897213 where: bonds (distance) C4'-P energy: -40.971 bonds (distance) P-C4' energy: -39.707 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -3.846 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: 1, replica: 2 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -797.211529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.211529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.211529 (E_RNA) where: Base-Base interactions energy: -544.655 where: short stacking energy: -243.394 Base-Backbone interact. energy: -0.225 local terms energy: -252.331536 where: bonds (distance) C4'-P energy: -42.650 bonds (distance) P-C4' energy: -46.031 flat angles C4'-P-C4' energy: -53.073 flat angles P-C4'-P energy: -38.614 tors. eta vs tors. theta energy: -71.963 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: 2, replica: 5 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -762.857438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.857438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.857438 (E_RNA) where: Base-Base interactions energy: -518.917 where: short stacking energy: -238.910 Base-Backbone interact. energy: -0.503 local terms energy: -243.437541 where: bonds (distance) C4'-P energy: -47.910 bonds (distance) P-C4' energy: -39.842 flat angles C4'-P-C4' energy: -50.219 flat angles P-C4'-P energy: -33.402 tors. eta vs tors. theta energy: -72.064 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: 3, replica: 7 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -692.551685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.551685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.551685 (E_RNA) where: Base-Base interactions energy: -455.276 where: short stacking energy: -216.689 Base-Backbone interact. energy: -0.316 local terms energy: -236.959962 where: bonds (distance) C4'-P energy: -41.691 bonds (distance) P-C4' energy: -42.356 flat angles C4'-P-C4' energy: -50.459 flat angles P-C4'-P energy: -36.532 tors. eta vs tors. theta energy: -65.922 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: 3 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -678.409138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.409138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.409138 (E_RNA) where: Base-Base interactions energy: -454.446 where: short stacking energy: -222.110 Base-Backbone interact. energy: -0.209 local terms energy: -223.754278 where: bonds (distance) C4'-P energy: -39.667 bonds (distance) P-C4' energy: -44.617 flat angles C4'-P-C4' energy: -42.971 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -71.002 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: 4 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -643.843736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.843736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.843736 (E_RNA) where: Base-Base interactions energy: -414.002 where: short stacking energy: -211.351 Base-Backbone interact. energy: -1.571 local terms energy: -228.270674 where: bonds (distance) C4'-P energy: -37.614 bonds (distance) P-C4' energy: -48.154 flat angles C4'-P-C4' energy: -47.701 flat angles P-C4'-P energy: -29.417 tors. eta vs tors. theta energy: -65.384 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: 6, replica: 1 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -566.098925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.098925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.098925 (E_RNA) where: Base-Base interactions energy: -358.240 where: short stacking energy: -176.311 Base-Backbone interact. energy: -0.356 local terms energy: -207.502697 where: bonds (distance) C4'-P energy: -41.255 bonds (distance) P-C4' energy: -45.137 flat angles C4'-P-C4' energy: -39.683 flat angles P-C4'-P energy: -31.932 tors. eta vs tors. theta energy: -49.495 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: 10 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -474.178923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.178923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.178923 (E_RNA) where: Base-Base interactions energy: -278.649 where: short stacking energy: -143.819 Base-Backbone interact. energy: 0.483 local terms energy: -196.013407 where: bonds (distance) C4'-P energy: -40.646 bonds (distance) P-C4' energy: -45.546 flat angles C4'-P-C4' energy: -45.878 flat angles P-C4'-P energy: -29.182 tors. eta vs tors. theta energy: -34.762 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: 6 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -448.768957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.768957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.768957 (E_RNA) where: Base-Base interactions energy: -290.079 where: short stacking energy: -149.581 Base-Backbone interact. energy: -0.450 local terms energy: -158.240446 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -36.563 flat angles P-C4'-P energy: -27.828 tors. eta vs tors. theta energy: -32.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -320.097902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.097902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.097902 (E_RNA) where: Base-Base interactions energy: -184.567 where: short stacking energy: -106.630 Base-Backbone interact. energy: 0.372 local terms energy: -135.903310 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -48.391 flat angles C4'-P-C4' energy: -35.766 flat angles P-C4'-P energy: -6.790 tors. eta vs tors. theta energy: -21.396 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: 10, replica: 8 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -254.395119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.395119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.395119 (E_RNA) where: Base-Base interactions energy: -118.461 where: short stacking energy: -74.675 Base-Backbone interact. energy: -0.873 local terms energy: -135.061145 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -45.205 flat angles C4'-P-C4' energy: -38.069 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: 0.591 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: 1, replica: 2 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -796.184449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.184449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.184449 (E_RNA) where: Base-Base interactions energy: -543.512 where: short stacking energy: -246.762 Base-Backbone interact. energy: -0.847 local terms energy: -251.826261 where: bonds (distance) C4'-P energy: -48.081 bonds (distance) P-C4' energy: -44.727 flat angles C4'-P-C4' energy: -51.510 flat angles P-C4'-P energy: -34.459 tors. eta vs tors. theta energy: -73.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -743.266397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.266397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.266397 (E_RNA) where: Base-Base interactions energy: -506.859 where: short stacking energy: -220.802 Base-Backbone interact. energy: -1.299 local terms energy: -235.108657 where: bonds (distance) C4'-P energy: -39.511 bonds (distance) P-C4' energy: -42.003 flat angles C4'-P-C4' energy: -51.224 flat angles P-C4'-P energy: -34.338 tors. eta vs tors. theta energy: -68.034 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: 3, replica: 7 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -675.424057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.424057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.424057 (E_RNA) where: Base-Base interactions energy: -459.716 where: short stacking energy: -213.899 Base-Backbone interact. energy: -0.755 local terms energy: -214.953131 where: bonds (distance) C4'-P energy: -32.529 bonds (distance) P-C4' energy: -46.093 flat angles C4'-P-C4' energy: -51.360 flat angles P-C4'-P energy: -30.215 tors. eta vs tors. theta energy: -54.756 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: 4, replica: 4 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -682.610164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.610164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.610164 (E_RNA) where: Base-Base interactions energy: -464.418 where: short stacking energy: -212.467 Base-Backbone interact. energy: -0.030 local terms energy: -218.161401 where: bonds (distance) C4'-P energy: -37.166 bonds (distance) P-C4' energy: -45.283 flat angles C4'-P-C4' energy: -43.210 flat angles P-C4'-P energy: -29.150 tors. eta vs tors. theta energy: -63.352 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: 3 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -652.367336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.367336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.367336 (E_RNA) where: Base-Base interactions energy: -442.991 where: short stacking energy: -207.688 Base-Backbone interact. energy: -1.102 local terms energy: -208.273576 where: bonds (distance) C4'-P energy: -41.409 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -49.820 flat angles P-C4'-P energy: -26.920 tors. eta vs tors. theta energy: -59.904 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: 6, replica: 1 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -573.492514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.492514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.492514 (E_RNA) where: Base-Base interactions energy: -363.069 where: short stacking energy: -191.113 Base-Backbone interact. energy: 0.951 local terms energy: -211.374915 where: bonds (distance) C4'-P energy: -36.419 bonds (distance) P-C4' energy: -40.127 flat angles C4'-P-C4' energy: -47.340 flat angles P-C4'-P energy: -35.492 tors. eta vs tors. theta energy: -51.997 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: 7, replica: 10 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -459.614039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.614039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.614039 (E_RNA) where: Base-Base interactions energy: -283.311 where: short stacking energy: -160.353 Base-Backbone interact. energy: -0.462 local terms energy: -175.840507 where: bonds (distance) C4'-P energy: -37.492 bonds (distance) P-C4' energy: -35.157 flat angles C4'-P-C4' energy: -40.663 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -39.584 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: 8, replica: 6 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -431.756672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.756672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.756672 (E_RNA) where: Base-Base interactions energy: -268.144 where: short stacking energy: -123.664 Base-Backbone interact. energy: 1.392 local terms energy: -165.005022 where: bonds (distance) C4'-P energy: -39.623 bonds (distance) P-C4' energy: -41.645 flat angles C4'-P-C4' energy: -39.562 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -26.872 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: 9, replica: 9 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -341.258569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.258569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.258569 (E_RNA) where: Base-Base interactions energy: -180.480 where: short stacking energy: -96.707 Base-Backbone interact. energy: -1.129 local terms energy: -159.649637 where: bonds (distance) C4'-P energy: -39.346 bonds (distance) P-C4' energy: -44.677 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -18.128 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: 8 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -264.186270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.186270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.186270 (E_RNA) where: Base-Base interactions energy: -126.340 where: short stacking energy: -67.291 Base-Backbone interact. energy: 2.272 local terms energy: -140.117985 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -43.726 flat angles C4'-P-C4' energy: -39.556 flat angles P-C4'-P energy: -29.758 tors. eta vs tors. theta energy: -1.745 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: 5 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -766.416637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.416637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.416637 (E_RNA) where: Base-Base interactions energy: -520.080 where: short stacking energy: -234.961 Base-Backbone interact. energy: 1.119 local terms energy: -247.455206 where: bonds (distance) C4'-P energy: -41.327 bonds (distance) P-C4' energy: -42.312 flat angles C4'-P-C4' energy: -51.504 flat angles P-C4'-P energy: -42.915 tors. eta vs tors. theta energy: -69.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -797.498278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.498278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.498278 (E_RNA) where: Base-Base interactions energy: -541.080 where: short stacking energy: -247.292 Base-Backbone interact. energy: -1.140 local terms energy: -255.278560 where: bonds (distance) C4'-P energy: -43.412 bonds (distance) P-C4' energy: -44.589 flat angles C4'-P-C4' energy: -57.044 flat angles P-C4'-P energy: -35.170 tors. eta vs tors. theta energy: -75.063 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: 3, replica: 7 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -686.196418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.196418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.196418 (E_RNA) where: Base-Base interactions energy: -462.541 where: short stacking energy: -206.180 Base-Backbone interact. energy: -1.562 local terms energy: -222.093239 where: bonds (distance) C4'-P energy: -41.638 bonds (distance) P-C4' energy: -43.680 flat angles C4'-P-C4' energy: -49.276 flat angles P-C4'-P energy: -31.429 tors. eta vs tors. theta energy: -56.071 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: 4, replica: 4 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -660.246683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.246683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.246683 (E_RNA) where: Base-Base interactions energy: -432.734 where: short stacking energy: -211.981 Base-Backbone interact. energy: -0.198 local terms energy: -227.314682 where: bonds (distance) C4'-P energy: -47.909 bonds (distance) P-C4' energy: -43.868 flat angles C4'-P-C4' energy: -50.562 flat angles P-C4'-P energy: -28.143 tors. eta vs tors. theta energy: -56.832 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: 386 Temperature: 1.100000 Total energy: -653.773343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.773343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.773343 (E_RNA) where: Base-Base interactions energy: -439.187 where: short stacking energy: -222.214 Base-Backbone interact. energy: -0.050 local terms energy: -214.536386 where: bonds (distance) C4'-P energy: -31.944 bonds (distance) P-C4' energy: -37.010 flat angles C4'-P-C4' energy: -45.624 flat angles P-C4'-P energy: -38.295 tors. eta vs tors. theta energy: -61.664 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: 6, replica: 1 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -596.673759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.673759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.673759 (E_RNA) where: Base-Base interactions energy: -375.852 where: short stacking energy: -178.458 Base-Backbone interact. energy: -1.293 local terms energy: -219.528822 where: bonds (distance) C4'-P energy: -37.596 bonds (distance) P-C4' energy: -45.589 flat angles C4'-P-C4' energy: -52.339 flat angles P-C4'-P energy: -30.541 tors. eta vs tors. theta energy: -53.464 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: 6 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -448.184610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.184610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.184610 (E_RNA) where: Base-Base interactions energy: -275.124 where: short stacking energy: -123.564 Base-Backbone interact. energy: 0.652 local terms energy: -173.712249 where: bonds (distance) C4'-P energy: -36.108 bonds (distance) P-C4' energy: -48.790 flat angles C4'-P-C4' energy: -40.000 flat angles P-C4'-P energy: -33.351 tors. eta vs tors. theta energy: -15.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -471.922172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.922172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.922172 (E_RNA) where: Base-Base interactions energy: -287.798 where: short stacking energy: -149.449 Base-Backbone interact. energy: -0.635 local terms energy: -183.490099 where: bonds (distance) C4'-P energy: -41.415 bonds (distance) P-C4' energy: -41.057 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -31.714 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: 9, replica: 9 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -339.972557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.972557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.972557 (E_RNA) where: Base-Base interactions energy: -186.225 where: short stacking energy: -98.683 Base-Backbone interact. energy: -0.764 local terms energy: -152.982680 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -39.448 flat angles C4'-P-C4' energy: -45.054 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -17.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -248.745540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.745540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.745540 (E_RNA) where: Base-Base interactions energy: -124.018 where: short stacking energy: -72.472 Base-Backbone interact. energy: 1.535 local terms energy: -126.263290 where: bonds (distance) C4'-P energy: -40.345 bonds (distance) P-C4' energy: -38.797 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -0.008 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: 5 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -778.113500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.113500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.113500 (E_RNA) where: Base-Base interactions energy: -525.211 where: short stacking energy: -235.777 Base-Backbone interact. energy: -0.087 local terms energy: -252.815729 where: bonds (distance) C4'-P energy: -48.469 bonds (distance) P-C4' energy: -51.165 flat angles C4'-P-C4' energy: -46.426 flat angles P-C4'-P energy: -35.877 tors. eta vs tors. theta energy: -70.877 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: 2, replica: 2 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -793.869629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.869629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.869629 (E_RNA) where: Base-Base interactions energy: -555.325 where: short stacking energy: -261.366 Base-Backbone interact. energy: -0.199 local terms energy: -238.345744 where: bonds (distance) C4'-P energy: -39.249 bonds (distance) P-C4' energy: -48.327 flat angles C4'-P-C4' energy: -47.291 flat angles P-C4'-P energy: -31.164 tors. eta vs tors. theta energy: -72.315 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: 3, replica: 7 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -700.844827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.844827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.844827 (E_RNA) where: Base-Base interactions energy: -466.371 where: short stacking energy: -226.480 Base-Backbone interact. energy: -1.386 local terms energy: -233.087393 where: bonds (distance) C4'-P energy: -43.838 bonds (distance) P-C4' energy: -35.624 flat angles C4'-P-C4' energy: -52.248 flat angles P-C4'-P energy: -30.690 tors. eta vs tors. theta energy: -70.688 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: 4, replica: 4 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -682.159440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.159440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.159440 (E_RNA) where: Base-Base interactions energy: -451.866 where: short stacking energy: -212.414 Base-Backbone interact. energy: -0.532 local terms energy: -229.761832 where: bonds (distance) C4'-P energy: -40.205 bonds (distance) P-C4' energy: -50.031 flat angles C4'-P-C4' energy: -45.226 flat angles P-C4'-P energy: -28.421 tors. eta vs tors. theta energy: -65.879 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: 5, replica: 3 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -666.866837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.866837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.866837 (E_RNA) where: Base-Base interactions energy: -434.843 where: short stacking energy: -214.824 Base-Backbone interact. energy: -1.330 local terms energy: -230.693171 where: bonds (distance) C4'-P energy: -44.390 bonds (distance) P-C4' energy: -43.914 flat angles C4'-P-C4' energy: -50.249 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: -63.745 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: 6, replica: 1 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -571.280016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.280016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.280016 (E_RNA) where: Base-Base interactions energy: -374.256 where: short stacking energy: -163.893 Base-Backbone interact. energy: -1.229 local terms energy: -195.795794 where: bonds (distance) C4'-P energy: -34.126 bonds (distance) P-C4' energy: -45.609 flat angles C4'-P-C4' energy: -44.594 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -45.731 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: 7, replica: 6 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -437.559470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.559470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.559470 (E_RNA) where: Base-Base interactions energy: -266.360 where: short stacking energy: -133.437 Base-Backbone interact. energy: -0.526 local terms energy: -170.673434 where: bonds (distance) C4'-P energy: -40.075 bonds (distance) P-C4' energy: -43.173 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -32.342 tors. eta vs tors. theta energy: -20.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -451.073002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.073002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.073002 (E_RNA) where: Base-Base interactions energy: -275.840 where: short stacking energy: -137.881 Base-Backbone interact. energy: 0.088 local terms energy: -175.321039 where: bonds (distance) C4'-P energy: -36.005 bonds (distance) P-C4' energy: -36.094 flat angles C4'-P-C4' energy: -38.210 flat angles P-C4'-P energy: -30.438 tors. eta vs tors. theta energy: -34.572 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: 9, replica: 9 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -316.812871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.812871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.812871 (E_RNA) where: Base-Base interactions energy: -162.568 where: short stacking energy: -99.149 Base-Backbone interact. energy: -0.480 local terms energy: -153.764893 where: bonds (distance) C4'-P energy: -42.277 bonds (distance) P-C4' energy: -35.775 flat angles C4'-P-C4' energy: -41.564 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -10.309 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: 10, replica: 8 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -258.043823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.043823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.043823 (E_RNA) where: Base-Base interactions energy: -139.195 where: short stacking energy: -88.484 Base-Backbone interact. energy: 3.048 local terms energy: -121.897298 where: bonds (distance) C4'-P energy: -37.111 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -5.583 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: 5 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -787.819701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.819701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.819701 (E_RNA) where: Base-Base interactions energy: -527.772 where: short stacking energy: -233.098 Base-Backbone interact. energy: -1.944 local terms energy: -258.103568 where: bonds (distance) C4'-P energy: -50.292 bonds (distance) P-C4' energy: -53.616 flat angles C4'-P-C4' energy: -47.455 flat angles P-C4'-P energy: -38.507 tors. eta vs tors. theta energy: -68.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -779.432131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.432131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.432131 (E_RNA) where: Base-Base interactions energy: -529.579 where: short stacking energy: -230.865 Base-Backbone interact. energy: -0.246 local terms energy: -249.607336 where: bonds (distance) C4'-P energy: -50.981 bonds (distance) P-C4' energy: -37.383 flat angles C4'-P-C4' energy: -56.428 flat angles P-C4'-P energy: -38.364 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: 3, replica: 4 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -691.513683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.513683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.513683 (E_RNA) where: Base-Base interactions energy: -459.374 where: short stacking energy: -209.139 Base-Backbone interact. energy: 0.363 local terms energy: -232.502914 where: bonds (distance) C4'-P energy: -45.494 bonds (distance) P-C4' energy: -49.357 flat angles C4'-P-C4' energy: -50.875 flat angles P-C4'-P energy: -30.065 tors. eta vs tors. theta energy: -56.711 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: 4, replica: 7 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -688.946595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.946595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.946595 (E_RNA) where: Base-Base interactions energy: -452.867 where: short stacking energy: -212.929 Base-Backbone interact. energy: -1.282 local terms energy: -234.797562 where: bonds (distance) C4'-P energy: -43.454 bonds (distance) P-C4' energy: -41.746 flat angles C4'-P-C4' energy: -47.610 flat angles P-C4'-P energy: -42.291 tors. eta vs tors. theta energy: -59.697 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: 388 Temperature: 1.100000 Total energy: -665.311613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.311613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.311613 (E_RNA) where: Base-Base interactions energy: -442.667 where: short stacking energy: -216.254 Base-Backbone interact. energy: -0.616 local terms energy: -222.028060 where: bonds (distance) C4'-P energy: -35.705 bonds (distance) P-C4' energy: -47.219 flat angles C4'-P-C4' energy: -41.421 flat angles P-C4'-P energy: -34.229 tors. eta vs tors. theta energy: -63.454 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: 1 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -583.140498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.140498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.140498 (E_RNA) where: Base-Base interactions energy: -380.143 where: short stacking energy: -178.236 Base-Backbone interact. energy: -0.993 local terms energy: -202.004730 where: bonds (distance) C4'-P energy: -43.980 bonds (distance) P-C4' energy: -32.654 flat angles C4'-P-C4' energy: -50.385 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -49.506 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: 7, replica: 10 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -474.041170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.041170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.041170 (E_RNA) where: Base-Base interactions energy: -276.515 where: short stacking energy: -131.987 Base-Backbone interact. energy: -1.195 local terms energy: -196.331308 where: bonds (distance) C4'-P energy: -38.890 bonds (distance) P-C4' energy: -47.808 flat angles C4'-P-C4' energy: -49.129 flat angles P-C4'-P energy: -34.431 tors. eta vs tors. theta energy: -26.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -430.851807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.851807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.851807 (E_RNA) where: Base-Base interactions energy: -260.521 where: short stacking energy: -122.390 Base-Backbone interact. energy: -0.364 local terms energy: -169.966783 where: bonds (distance) C4'-P energy: -34.624 bonds (distance) P-C4' energy: -42.244 flat angles C4'-P-C4' energy: -38.373 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -28.332 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: 9, replica: 9 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -344.111429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.111429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.111429 (E_RNA) where: Base-Base interactions energy: -207.472 where: short stacking energy: -98.042 Base-Backbone interact. energy: -1.272 local terms energy: -135.367903 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -43.907 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -9.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -286.351807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.351807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.351807 (E_RNA) where: Base-Base interactions energy: -150.960 where: short stacking energy: -76.152 Base-Backbone interact. energy: -1.386 local terms energy: -134.006424 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -44.523 flat angles C4'-P-C4' energy: -38.349 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -3.920 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: 1, replica: 5 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -781.369522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.369522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.369522 (E_RNA) where: Base-Base interactions energy: -535.986 where: short stacking energy: -245.214 Base-Backbone interact. energy: -0.545 local terms energy: -244.838419 where: bonds (distance) C4'-P energy: -41.964 bonds (distance) P-C4' energy: -44.683 flat angles C4'-P-C4' energy: -57.108 flat angles P-C4'-P energy: -28.988 tors. eta vs tors. theta energy: -72.095 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: 2, replica: 2 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -791.288304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.288304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.288304 (E_RNA) where: Base-Base interactions energy: -542.468 where: short stacking energy: -246.316 Base-Backbone interact. energy: -0.448 local terms energy: -248.372763 where: bonds (distance) C4'-P energy: -45.224 bonds (distance) P-C4' energy: -44.887 flat angles C4'-P-C4' energy: -49.679 flat angles P-C4'-P energy: -41.593 tors. eta vs tors. theta energy: -66.991 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: 3, replica: 4 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -694.465002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.465002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.465002 (E_RNA) where: Base-Base interactions energy: -452.244 where: short stacking energy: -218.561 Base-Backbone interact. energy: 0.601 local terms energy: -242.822028 where: bonds (distance) C4'-P energy: -41.858 bonds (distance) P-C4' energy: -46.473 flat angles C4'-P-C4' energy: -54.138 flat angles P-C4'-P energy: -33.179 tors. eta vs tors. theta energy: -67.174 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: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -672.287444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.287444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.287444 (E_RNA) where: Base-Base interactions energy: -440.196 where: short stacking energy: -210.059 Base-Backbone interact. energy: -0.905 local terms energy: -231.186432 where: bonds (distance) C4'-P energy: -46.078 bonds (distance) P-C4' energy: -37.178 flat angles C4'-P-C4' energy: -49.034 flat angles P-C4'-P energy: -34.213 tors. eta vs tors. theta energy: -64.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -673.016155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.016155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.016155 (E_RNA) where: Base-Base interactions energy: -449.466 where: short stacking energy: -206.198 Base-Backbone interact. energy: -0.097 local terms energy: -223.452656 where: bonds (distance) C4'-P energy: -42.973 bonds (distance) P-C4' energy: -41.216 flat angles C4'-P-C4' energy: -43.453 flat angles P-C4'-P energy: -29.562 tors. eta vs tors. theta energy: -66.249 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: 6, replica: 1 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -608.924478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.924478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.924478 (E_RNA) where: Base-Base interactions energy: -404.358 where: short stacking energy: -191.285 Base-Backbone interact. energy: -0.494 local terms energy: -204.072997 where: bonds (distance) C4'-P energy: -41.805 bonds (distance) P-C4' energy: -42.110 flat angles C4'-P-C4' energy: -47.828 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -56.334 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: 10 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -545.938508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.938508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.938508 (E_RNA) where: Base-Base interactions energy: -342.100 where: short stacking energy: -166.902 Base-Backbone interact. energy: -0.198 local terms energy: -203.640629 where: bonds (distance) C4'-P energy: -39.917 bonds (distance) P-C4' energy: -48.902 flat angles C4'-P-C4' energy: -47.195 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -44.239 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: 6 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -431.391369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.391369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.391369 (E_RNA) where: Base-Base interactions energy: -252.185 where: short stacking energy: -117.032 Base-Backbone interact. energy: 0.664 local terms energy: -179.869722 where: bonds (distance) C4'-P energy: -38.102 bonds (distance) P-C4' energy: -41.194 flat angles C4'-P-C4' energy: -40.688 flat angles P-C4'-P energy: -35.409 tors. eta vs tors. theta energy: -24.477 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: 9, replica: 9 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -334.650201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.650201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.650201 (E_RNA) where: Base-Base interactions energy: -188.680 where: short stacking energy: -103.188 Base-Backbone interact. energy: -1.920 local terms energy: -144.050077 where: bonds (distance) C4'-P energy: -43.846 bonds (distance) P-C4' energy: -41.881 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -12.752 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: 8 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -252.919789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.919789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.919789 (E_RNA) where: Base-Base interactions energy: -116.113 where: short stacking energy: -73.897 Base-Backbone interact. energy: -1.099 local terms energy: -135.706909 where: bonds (distance) C4'-P energy: -39.050 bonds (distance) P-C4' energy: -42.124 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -3.483 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: 5 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -782.184873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.184873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.184873 (E_RNA) where: Base-Base interactions energy: -533.385 where: short stacking energy: -252.163 Base-Backbone interact. energy: -0.818 local terms energy: -247.982075 where: bonds (distance) C4'-P energy: -38.304 bonds (distance) P-C4' energy: -48.648 flat angles C4'-P-C4' energy: -53.882 flat angles P-C4'-P energy: -31.859 tors. eta vs tors. theta energy: -75.289 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: 2, replica: 2 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -786.092456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.092456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.092456 (E_RNA) where: Base-Base interactions energy: -532.628 where: short stacking energy: -242.835 Base-Backbone interact. energy: -0.610 local terms energy: -252.854621 where: bonds (distance) C4'-P energy: -41.692 bonds (distance) P-C4' energy: -45.293 flat angles C4'-P-C4' energy: -58.799 flat angles P-C4'-P energy: -35.394 tors. eta vs tors. theta energy: -71.677 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: 3, replica: 7 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -716.760383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.760383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.760383 (E_RNA) where: Base-Base interactions energy: -491.092 where: short stacking energy: -232.524 Base-Backbone interact. energy: -0.846 local terms energy: -224.822346 where: bonds (distance) C4'-P energy: -41.534 bonds (distance) P-C4' energy: -36.233 flat angles C4'-P-C4' energy: -46.908 flat angles P-C4'-P energy: -33.538 tors. eta vs tors. theta energy: -66.609 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: 4, replica: 4 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -664.825458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.825458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.825458 (E_RNA) where: Base-Base interactions energy: -428.471 where: short stacking energy: -202.427 Base-Backbone interact. energy: -0.816 local terms energy: -235.538448 where: bonds (distance) C4'-P energy: -37.530 bonds (distance) P-C4' energy: -49.767 flat angles C4'-P-C4' energy: -47.921 flat angles P-C4'-P energy: -32.806 tors. eta vs tors. theta energy: -67.514 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: 390 Temperature: 1.100000 Total energy: -673.868943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.868943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.868943 (E_RNA) where: Base-Base interactions energy: -436.827 where: short stacking energy: -209.557 Base-Backbone interact. energy: -0.980 local terms energy: -236.061838 where: bonds (distance) C4'-P energy: -35.647 bonds (distance) P-C4' energy: -42.342 flat angles C4'-P-C4' energy: -50.764 flat angles P-C4'-P energy: -36.063 tors. eta vs tors. theta energy: -71.247 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: 6, replica: 1 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -604.100506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.100506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.100506 (E_RNA) where: Base-Base interactions energy: -405.438 where: short stacking energy: -180.873 Base-Backbone interact. energy: 0.375 local terms energy: -199.037220 where: bonds (distance) C4'-P energy: -40.446 bonds (distance) P-C4' energy: -37.542 flat angles C4'-P-C4' energy: -43.042 flat angles P-C4'-P energy: -28.274 tors. eta vs tors. theta energy: -49.733 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: 7, replica: 10 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -538.426011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.426011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.426011 (E_RNA) where: Base-Base interactions energy: -336.265 where: short stacking energy: -171.963 Base-Backbone interact. energy: -1.351 local terms energy: -200.809937 where: bonds (distance) C4'-P energy: -41.139 bonds (distance) P-C4' energy: -36.321 flat angles C4'-P-C4' energy: -47.672 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -48.174 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: 8, replica: 6 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -460.785220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.785220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.785220 (E_RNA) where: Base-Base interactions energy: -288.521 where: short stacking energy: -136.600 Base-Backbone interact. energy: -0.572 local terms energy: -171.691870 where: bonds (distance) C4'-P energy: -40.318 bonds (distance) P-C4' energy: -39.717 flat angles C4'-P-C4' energy: -38.538 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -26.883 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: 9, replica: 9 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -348.396386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.396386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.396386 (E_RNA) where: Base-Base interactions energy: -205.325 where: short stacking energy: -88.363 Base-Backbone interact. energy: 0.924 local terms energy: -143.995098 where: bonds (distance) C4'-P energy: -43.557 bonds (distance) P-C4' energy: -34.854 flat angles C4'-P-C4' energy: -38.745 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -4.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -220.824847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.824847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.824847 (E_RNA) where: Base-Base interactions energy: -93.845 where: short stacking energy: -83.473 Base-Backbone interact. energy: -0.051 local terms energy: -126.929284 where: bonds (distance) C4'-P energy: -33.185 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -9.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -776.925719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.925719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.925719 (E_RNA) where: Base-Base interactions energy: -532.845 where: short stacking energy: -248.472 Base-Backbone interact. energy: -0.706 local terms energy: -243.375284 where: bonds (distance) C4'-P energy: -39.943 bonds (distance) P-C4' energy: -42.516 flat angles C4'-P-C4' energy: -44.621 flat angles P-C4'-P energy: -42.470 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: 2, replica: 2 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -754.764047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.764047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.764047 (E_RNA) where: Base-Base interactions energy: -511.746 where: short stacking energy: -237.847 Base-Backbone interact. energy: 0.289 local terms energy: -243.306872 where: bonds (distance) C4'-P energy: -43.851 bonds (distance) P-C4' energy: -35.162 flat angles C4'-P-C4' energy: -52.607 flat angles P-C4'-P energy: -34.905 tors. eta vs tors. theta energy: -76.782 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: 7 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -700.180632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.180632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.180632 (E_RNA) where: Base-Base interactions energy: -467.766 where: short stacking energy: -230.001 Base-Backbone interact. energy: -1.477 local terms energy: -230.937843 where: bonds (distance) C4'-P energy: -35.742 bonds (distance) P-C4' energy: -43.133 flat angles C4'-P-C4' energy: -53.509 flat angles P-C4'-P energy: -33.393 tors. eta vs tors. theta energy: -65.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -643.906578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.906578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.906578 (E_RNA) where: Base-Base interactions energy: -432.696 where: short stacking energy: -202.946 Base-Backbone interact. energy: -0.494 local terms energy: -210.717009 where: bonds (distance) C4'-P energy: -38.787 bonds (distance) P-C4' energy: -45.342 flat angles C4'-P-C4' energy: -46.112 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -53.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -630.607072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.607072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.607072 (E_RNA) where: Base-Base interactions energy: -423.748 where: short stacking energy: -195.035 Base-Backbone interact. energy: 2.058 local terms energy: -208.917010 where: bonds (distance) C4'-P energy: -41.736 bonds (distance) P-C4' energy: -47.394 flat angles C4'-P-C4' energy: -41.516 flat angles P-C4'-P energy: -30.825 tors. eta vs tors. theta energy: -47.446 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: 1 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -583.084067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.084067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.084067 (E_RNA) where: Base-Base interactions energy: -370.519 where: short stacking energy: -180.707 Base-Backbone interact. energy: -0.941 local terms energy: -211.623817 where: bonds (distance) C4'-P energy: -43.276 bonds (distance) P-C4' energy: -45.927 flat angles C4'-P-C4' energy: -41.386 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -56.425 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: 7, replica: 10 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -535.948396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.948396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.948396 (E_RNA) where: Base-Base interactions energy: -349.679 where: short stacking energy: -178.794 Base-Backbone interact. energy: -0.691 local terms energy: -185.578320 where: bonds (distance) C4'-P energy: -36.050 bonds (distance) P-C4' energy: -35.943 flat angles C4'-P-C4' energy: -42.986 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -50.933 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: 8, replica: 6 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -485.708685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.708685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.708685 (E_RNA) where: Base-Base interactions energy: -295.179 where: short stacking energy: -152.637 Base-Backbone interact. energy: -0.277 local terms energy: -190.252509 where: bonds (distance) C4'-P energy: -42.774 bonds (distance) P-C4' energy: -37.548 flat angles C4'-P-C4' energy: -40.814 flat angles P-C4'-P energy: -33.721 tors. eta vs tors. theta energy: -35.397 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: 9, replica: 9 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -376.954067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.954067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.954067 (E_RNA) where: Base-Base interactions energy: -224.758 where: short stacking energy: -114.387 Base-Backbone interact. energy: 0.005 local terms energy: -152.201234 where: bonds (distance) C4'-P energy: -40.360 bonds (distance) P-C4' energy: -40.366 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -30.321 tors. eta vs tors. theta energy: -11.277 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: 8 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -206.712076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.712076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.712076 (E_RNA) where: Base-Base interactions energy: -77.530 where: short stacking energy: -73.265 Base-Backbone interact. energy: 0.173 local terms energy: -129.354679 where: bonds (distance) C4'-P energy: -38.832 bonds (distance) P-C4' energy: -41.750 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -16.747 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: 2 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -789.968032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.968032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.968032 (E_RNA) where: Base-Base interactions energy: -538.213 where: short stacking energy: -241.658 Base-Backbone interact. energy: -0.371 local terms energy: -251.384540 where: bonds (distance) C4'-P energy: -40.577 bonds (distance) P-C4' energy: -43.006 flat angles C4'-P-C4' energy: -54.119 flat angles P-C4'-P energy: -38.493 tors. eta vs tors. theta energy: -75.190 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: 2, replica: 5 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -782.012697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.012697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.012697 (E_RNA) where: Base-Base interactions energy: -521.004 where: short stacking energy: -247.769 Base-Backbone interact. energy: -1.244 local terms energy: -259.764883 where: bonds (distance) C4'-P energy: -49.571 bonds (distance) P-C4' energy: -46.846 flat angles C4'-P-C4' energy: -50.221 flat angles P-C4'-P energy: -39.972 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: 3, replica: 7 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -703.827205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.827205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.827205 (E_RNA) where: Base-Base interactions energy: -474.163 where: short stacking energy: -219.024 Base-Backbone interact. energy: -0.878 local terms energy: -228.785948 where: bonds (distance) C4'-P energy: -45.986 bonds (distance) P-C4' energy: -46.804 flat angles C4'-P-C4' energy: -44.004 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -67.109 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: 4, replica: 3 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -663.204938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.204938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.204938 (E_RNA) where: Base-Base interactions energy: -433.944 where: short stacking energy: -205.757 Base-Backbone interact. energy: -0.156 local terms energy: -229.105081 where: bonds (distance) C4'-P energy: -46.310 bonds (distance) P-C4' energy: -38.748 flat angles C4'-P-C4' energy: -49.716 flat angles P-C4'-P energy: -34.357 tors. eta vs tors. theta energy: -59.975 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: 5, replica: 4 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -625.063400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.063400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.063400 (E_RNA) where: Base-Base interactions energy: -413.889 where: short stacking energy: -205.548 Base-Backbone interact. energy: -0.313 local terms energy: -210.860916 where: bonds (distance) C4'-P energy: -45.612 bonds (distance) P-C4' energy: -43.204 flat angles C4'-P-C4' energy: -40.979 flat angles P-C4'-P energy: -25.182 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: 6, replica: 1 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -549.243927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.243927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.243927 (E_RNA) where: Base-Base interactions energy: -332.668 where: short stacking energy: -167.179 Base-Backbone interact. energy: -0.156 local terms energy: -216.420708 where: bonds (distance) C4'-P energy: -40.885 bonds (distance) P-C4' energy: -44.531 flat angles C4'-P-C4' energy: -53.334 flat angles P-C4'-P energy: -33.778 tors. eta vs tors. theta energy: -43.893 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: 392 Temperature: 1.200000 Total energy: -536.524046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.524046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.524046 (E_RNA) where: Base-Base interactions energy: -344.588 where: short stacking energy: -160.733 Base-Backbone interact. energy: 0.361 local terms energy: -192.296405 where: bonds (distance) C4'-P energy: -40.007 bonds (distance) P-C4' energy: -43.190 flat angles C4'-P-C4' energy: -44.729 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -43.599 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: 8, replica: 6 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -493.604053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.604053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.604053 (E_RNA) where: Base-Base interactions energy: -316.902 where: short stacking energy: -171.875 Base-Backbone interact. energy: -2.756 local terms energy: -173.945775 where: bonds (distance) C4'-P energy: -29.391 bonds (distance) P-C4' energy: -33.804 flat angles C4'-P-C4' energy: -39.338 flat angles P-C4'-P energy: -29.660 tors. eta vs tors. theta energy: -41.753 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: 9, replica: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -296.633406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.633406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.633406 (E_RNA) where: Base-Base interactions energy: -152.044 where: short stacking energy: -59.674 Base-Backbone interact. energy: -1.750 local terms energy: -142.839162 where: bonds (distance) C4'-P energy: -42.247 bonds (distance) P-C4' energy: -36.611 flat angles C4'-P-C4' energy: -35.688 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -6.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -209.538505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.538505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.538505 (E_RNA) where: Base-Base interactions energy: -86.366 where: short stacking energy: -70.551 Base-Backbone interact. energy: 1.457 local terms energy: -124.628860 where: bonds (distance) C4'-P energy: -29.143 bonds (distance) P-C4' energy: -33.452 flat angles C4'-P-C4' energy: -39.527 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: 3.661 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: 1, replica: 2 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -801.479045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.479045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.479045 (E_RNA) where: Base-Base interactions energy: -537.736 where: short stacking energy: -239.065 Base-Backbone interact. energy: -2.104 local terms energy: -261.638970 where: bonds (distance) C4'-P energy: -47.944 bonds (distance) P-C4' energy: -48.464 flat angles C4'-P-C4' energy: -50.958 flat angles P-C4'-P energy: -38.379 tors. eta vs tors. theta energy: -75.894 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: 2, replica: 5 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -776.445118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.445118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.445118 (E_RNA) where: Base-Base interactions energy: -535.450 where: short stacking energy: -238.626 Base-Backbone interact. energy: -0.223 local terms energy: -240.772371 where: bonds (distance) C4'-P energy: -41.052 bonds (distance) P-C4' energy: -44.266 flat angles C4'-P-C4' energy: -46.192 flat angles P-C4'-P energy: -34.777 tors. eta vs tors. theta energy: -74.485 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: 7 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -692.074869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.074869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.074869 (E_RNA) where: Base-Base interactions energy: -466.784 where: short stacking energy: -221.821 Base-Backbone interact. energy: -0.728 local terms energy: -224.562153 where: bonds (distance) C4'-P energy: -38.920 bonds (distance) P-C4' energy: -44.117 flat angles C4'-P-C4' energy: -49.947 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -63.165 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: 393 Temperature: 1.050000 Total energy: -677.214243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.214243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.214243 (E_RNA) where: Base-Base interactions energy: -452.850 where: short stacking energy: -214.215 Base-Backbone interact. energy: -2.048 local terms energy: -222.316877 where: bonds (distance) C4'-P energy: -41.761 bonds (distance) P-C4' energy: -48.668 flat angles C4'-P-C4' energy: -38.805 flat angles P-C4'-P energy: -30.666 tors. eta vs tors. theta energy: -62.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -639.931287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.931287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.931287 (E_RNA) where: Base-Base interactions energy: -422.810 where: short stacking energy: -210.190 Base-Backbone interact. energy: -0.851 local terms energy: -216.270003 where: bonds (distance) C4'-P energy: -35.216 bonds (distance) P-C4' energy: -43.174 flat angles C4'-P-C4' energy: -46.547 flat angles P-C4'-P energy: -29.883 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: 10 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -552.228416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.228416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.228416 (E_RNA) where: Base-Base interactions energy: -355.578 where: short stacking energy: -169.649 Base-Backbone interact. energy: -0.923 local terms energy: -195.727261 where: bonds (distance) C4'-P energy: -35.954 bonds (distance) P-C4' energy: -38.272 flat angles C4'-P-C4' energy: -48.435 flat angles P-C4'-P energy: -31.067 tors. eta vs tors. theta energy: -41.999 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: 7, replica: 1 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -542.479676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.479676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.479676 (E_RNA) where: Base-Base interactions energy: -334.469 where: short stacking energy: -169.526 Base-Backbone interact. energy: -3.258 local terms energy: -204.753290 where: bonds (distance) C4'-P energy: -48.582 bonds (distance) P-C4' energy: -42.183 flat angles C4'-P-C4' energy: -42.548 flat angles P-C4'-P energy: -31.471 tors. eta vs tors. theta energy: -39.970 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: 6 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -493.369924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.369924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.369924 (E_RNA) where: Base-Base interactions energy: -298.508 where: short stacking energy: -144.479 Base-Backbone interact. energy: -0.771 local terms energy: -194.090049 where: bonds (distance) C4'-P energy: -37.456 bonds (distance) P-C4' energy: -47.714 flat angles C4'-P-C4' energy: -38.484 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -46.129 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: 9, replica: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -276.858046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.858046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.858046 (E_RNA) where: Base-Base interactions energy: -137.354 where: short stacking energy: -93.403 Base-Backbone interact. energy: 0.802 local terms energy: -140.306311 where: bonds (distance) C4'-P energy: -40.477 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -46.953 flat angles P-C4'-P energy: -8.914 tors. eta vs tors. theta energy: -14.189 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: 8 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -197.605303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.605303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.605303 (E_RNA) where: Base-Base interactions energy: -69.609 where: short stacking energy: -60.520 Base-Backbone interact. energy: -0.360 local terms energy: -127.635961 where: bonds (distance) C4'-P energy: -34.681 bonds (distance) P-C4' energy: -44.867 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: 0.035 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: 1, replica: 2 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -803.196638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.196638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.196638 (E_RNA) where: Base-Base interactions energy: -547.924 where: short stacking energy: -261.274 Base-Backbone interact. energy: 0.008 local terms energy: -255.280247 where: bonds (distance) C4'-P energy: -46.197 bonds (distance) P-C4' energy: -40.213 flat angles C4'-P-C4' energy: -53.500 flat angles P-C4'-P energy: -36.071 tors. eta vs tors. theta energy: -79.300 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: 5 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -774.574592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.574592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.574592 (E_RNA) where: Base-Base interactions energy: -525.479 where: short stacking energy: -253.655 Base-Backbone interact. energy: 0.508 local terms energy: -249.603890 where: bonds (distance) C4'-P energy: -41.790 bonds (distance) P-C4' energy: -44.199 flat angles C4'-P-C4' energy: -54.588 flat angles P-C4'-P energy: -34.731 tors. eta vs tors. theta energy: -74.296 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: 3 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -695.894379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.894379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.894379 (E_RNA) where: Base-Base interactions energy: -470.963 where: short stacking energy: -223.206 Base-Backbone interact. energy: -0.272 local terms energy: -224.659555 where: bonds (distance) C4'-P energy: -40.283 bonds (distance) P-C4' energy: -41.871 flat angles C4'-P-C4' energy: -51.033 flat angles P-C4'-P energy: -29.358 tors. eta vs tors. theta energy: -62.115 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: 4, replica: 7 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -683.758587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.758587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.758587 (E_RNA) where: Base-Base interactions energy: -451.485 where: short stacking energy: -221.013 Base-Backbone interact. energy: -1.377 local terms energy: -230.896561 where: bonds (distance) C4'-P energy: -37.065 bonds (distance) P-C4' energy: -45.993 flat angles C4'-P-C4' energy: -44.952 flat angles P-C4'-P energy: -32.885 tors. eta vs tors. theta energy: -70.001 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: 4 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -656.590752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.590752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.590752 (E_RNA) where: Base-Base interactions energy: -423.768 where: short stacking energy: -213.015 Base-Backbone interact. energy: -1.254 local terms energy: -231.568940 where: bonds (distance) C4'-P energy: -40.937 bonds (distance) P-C4' energy: -45.230 flat angles C4'-P-C4' energy: -45.755 flat angles P-C4'-P energy: -31.354 tors. eta vs tors. theta energy: -68.292 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: 10 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -551.531374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.531374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.531374 (E_RNA) where: Base-Base interactions energy: -344.516 where: short stacking energy: -181.054 Base-Backbone interact. energy: -2.084 local terms energy: -204.931293 where: bonds (distance) C4'-P energy: -41.334 bonds (distance) P-C4' energy: -42.338 flat angles C4'-P-C4' energy: -49.829 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -47.132 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: 7, replica: 1 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -545.223221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.223221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.223221 (E_RNA) where: Base-Base interactions energy: -339.456 where: short stacking energy: -159.974 Base-Backbone interact. energy: -1.130 local terms energy: -204.637748 where: bonds (distance) C4'-P energy: -30.440 bonds (distance) P-C4' energy: -53.571 flat angles C4'-P-C4' energy: -49.924 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -43.765 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: 6 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -487.064857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.064857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.064857 (E_RNA) where: Base-Base interactions energy: -300.908 where: short stacking energy: -142.064 Base-Backbone interact. energy: -0.609 local terms energy: -185.548507 where: bonds (distance) C4'-P energy: -34.493 bonds (distance) P-C4' energy: -34.095 flat angles C4'-P-C4' energy: -49.463 flat angles P-C4'-P energy: -36.160 tors. eta vs tors. theta energy: -31.338 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: 9, replica: 9 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -298.158017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.158017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.158017 (E_RNA) where: Base-Base interactions energy: -159.539 where: short stacking energy: -93.348 Base-Backbone interact. energy: -0.536 local terms energy: -138.082586 where: bonds (distance) C4'-P energy: -38.056 bonds (distance) P-C4' energy: -37.695 flat angles C4'-P-C4' energy: -36.809 flat angles P-C4'-P energy: -19.907 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: 10, replica: 8 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -219.731755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.731755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.731755 (E_RNA) where: Base-Base interactions energy: -85.763 where: short stacking energy: -73.126 Base-Backbone interact. energy: 0.693 local terms energy: -134.661255 where: bonds (distance) C4'-P energy: -35.474 bonds (distance) P-C4' energy: -40.403 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -8.602 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: 2 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -800.501133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.501133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.501133 (E_RNA) where: Base-Base interactions energy: -552.929 where: short stacking energy: -253.016 Base-Backbone interact. energy: 0.469 local terms energy: -248.040923 where: bonds (distance) C4'-P energy: -42.766 bonds (distance) P-C4' energy: -42.413 flat angles C4'-P-C4' energy: -51.533 flat angles P-C4'-P energy: -41.431 tors. eta vs tors. theta energy: -69.898 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: 2, replica: 5 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -765.557084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.557084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.557084 (E_RNA) where: Base-Base interactions energy: -522.181 where: short stacking energy: -245.543 Base-Backbone interact. energy: -0.280 local terms energy: -243.095789 where: bonds (distance) C4'-P energy: -36.880 bonds (distance) P-C4' energy: -47.802 flat angles C4'-P-C4' energy: -45.723 flat angles P-C4'-P energy: -38.146 tors. eta vs tors. theta energy: -74.545 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: 3 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -716.042281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.042281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.042281 (E_RNA) where: Base-Base interactions energy: -471.845 where: short stacking energy: -221.818 Base-Backbone interact. energy: -0.161 local terms energy: -244.036569 where: bonds (distance) C4'-P energy: -47.649 bonds (distance) P-C4' energy: -40.436 flat angles C4'-P-C4' energy: -48.061 flat angles P-C4'-P energy: -37.839 tors. eta vs tors. theta energy: -70.052 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: 4, replica: 4 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -696.186766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.186766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.186766 (E_RNA) where: Base-Base interactions energy: -456.887 where: short stacking energy: -215.519 Base-Backbone interact. energy: -2.080 local terms energy: -237.219641 where: bonds (distance) C4'-P energy: -36.634 bonds (distance) P-C4' energy: -44.209 flat angles C4'-P-C4' energy: -56.124 flat angles P-C4'-P energy: -34.311 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: 5, replica: 7 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -687.323419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.323419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.323419 (E_RNA) where: Base-Base interactions energy: -446.834 where: short stacking energy: -224.598 Base-Backbone interact. energy: -1.667 local terms energy: -238.822456 where: bonds (distance) C4'-P energy: -47.341 bonds (distance) P-C4' energy: -49.040 flat angles C4'-P-C4' energy: -57.885 flat angles P-C4'-P energy: -28.110 tors. eta vs tors. theta energy: -56.447 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: 6, replica: 1 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -546.649594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.649594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.649594 (E_RNA) where: Base-Base interactions energy: -364.417 where: short stacking energy: -179.150 Base-Backbone interact. energy: 2.683 local terms energy: -184.915634 where: bonds (distance) C4'-P energy: -38.516 bonds (distance) P-C4' energy: -41.508 flat angles C4'-P-C4' energy: -37.756 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -43.813 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: 7, replica: 10 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -547.726010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.726010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.726010 (E_RNA) where: Base-Base interactions energy: -356.432 where: short stacking energy: -166.986 Base-Backbone interact. energy: -0.375 local terms energy: -190.918987 where: bonds (distance) C4'-P energy: -38.020 bonds (distance) P-C4' energy: -39.437 flat angles C4'-P-C4' energy: -38.122 flat angles P-C4'-P energy: -31.685 tors. eta vs tors. theta energy: -43.656 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: 8, replica: 6 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -496.246862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.246862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.246862 (E_RNA) where: Base-Base interactions energy: -294.959 where: short stacking energy: -144.066 Base-Backbone interact. energy: -0.523 local terms energy: -200.765744 where: bonds (distance) C4'-P energy: -43.960 bonds (distance) P-C4' energy: -38.644 flat angles C4'-P-C4' energy: -49.189 flat angles P-C4'-P energy: -29.598 tors. eta vs tors. theta energy: -39.375 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: 9, replica: 9 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -274.751818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.751818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.751818 (E_RNA) where: Base-Base interactions energy: -151.092 where: short stacking energy: -92.083 Base-Backbone interact. energy: -0.369 local terms energy: -123.290413 where: bonds (distance) C4'-P energy: -31.952 bonds (distance) P-C4' energy: -33.343 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -1.840 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: 8 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -260.516540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.516540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.516540 (E_RNA) where: Base-Base interactions energy: -114.679 where: short stacking energy: -65.250 Base-Backbone interact. energy: 0.659 local terms energy: -146.496185 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -49.311 flat angles C4'-P-C4' energy: -38.305 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -3.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -771.400686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.400686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.400686 (E_RNA) where: Base-Base interactions energy: -528.813 where: short stacking energy: -248.269 Base-Backbone interact. energy: -1.442 local terms energy: -241.145674 where: bonds (distance) C4'-P energy: -41.134 bonds (distance) P-C4' energy: -41.259 flat angles C4'-P-C4' energy: -51.767 flat angles P-C4'-P energy: -36.384 tors. eta vs tors. theta energy: -70.602 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: 2, replica: 2 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -795.178895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.178895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.178895 (E_RNA) where: Base-Base interactions energy: -547.912 where: short stacking energy: -243.938 Base-Backbone interact. energy: 0.804 local terms energy: -248.070648 where: bonds (distance) C4'-P energy: -45.366 bonds (distance) P-C4' energy: -46.840 flat angles C4'-P-C4' energy: -48.293 flat angles P-C4'-P energy: -36.771 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: 4 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -678.565421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.565421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.565421 (E_RNA) where: Base-Base interactions energy: -442.065 where: short stacking energy: -223.829 Base-Backbone interact. energy: -0.497 local terms energy: -236.002562 where: bonds (distance) C4'-P energy: -38.193 bonds (distance) P-C4' energy: -44.495 flat angles C4'-P-C4' energy: -48.585 flat angles P-C4'-P energy: -39.580 tors. eta vs tors. theta energy: -65.151 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: 4, replica: 3 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -703.757330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.757330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.757330 (E_RNA) where: Base-Base interactions energy: -456.305 where: short stacking energy: -222.384 Base-Backbone interact. energy: -2.238 local terms energy: -245.214326 where: bonds (distance) C4'-P energy: -48.892 bonds (distance) P-C4' energy: -50.523 flat angles C4'-P-C4' energy: -48.543 flat angles P-C4'-P energy: -28.930 tors. eta vs tors. theta energy: -68.326 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: 5, replica: 7 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -685.305017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.305017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.305017 (E_RNA) where: Base-Base interactions energy: -455.088 where: short stacking energy: -214.924 Base-Backbone interact. energy: 0.048 local terms energy: -230.265454 where: bonds (distance) C4'-P energy: -37.439 bonds (distance) P-C4' energy: -42.457 flat angles C4'-P-C4' energy: -49.082 flat angles P-C4'-P energy: -37.495 tors. eta vs tors. theta energy: -63.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -595.808204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.808204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.808204 (E_RNA) where: Base-Base interactions energy: -382.541 where: short stacking energy: -203.452 Base-Backbone interact. energy: 1.641 local terms energy: -214.907853 where: bonds (distance) C4'-P energy: -47.125 bonds (distance) P-C4' energy: -38.989 flat angles C4'-P-C4' energy: -49.492 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -54.368 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: 7, replica: 10 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -541.846438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.846438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.846438 (E_RNA) where: Base-Base interactions energy: -350.627 where: short stacking energy: -164.600 Base-Backbone interact. energy: 0.147 local terms energy: -191.366528 where: bonds (distance) C4'-P energy: -36.320 bonds (distance) P-C4' energy: -43.434 flat angles C4'-P-C4' energy: -39.409 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -48.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -499.072277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.072277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.072277 (E_RNA) where: Base-Base interactions energy: -327.232 where: short stacking energy: -159.957 Base-Backbone interact. energy: -0.835 local terms energy: -171.005101 where: bonds (distance) C4'-P energy: -31.896 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -30.838 tors. eta vs tors. theta energy: -44.435 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: 9, replica: 8 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -239.301777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.301777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.301777 (E_RNA) where: Base-Base interactions energy: -121.947 where: short stacking energy: -98.711 Base-Backbone interact. energy: 0.444 local terms energy: -117.798595 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -35.844 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -18.124 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: 10, replica: 9 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -329.325207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.325207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.325207 (E_RNA) where: Base-Base interactions energy: -177.386 where: short stacking energy: -83.615 Base-Backbone interact. energy: 0.743 local terms energy: -152.681875 where: bonds (distance) C4'-P energy: -37.202 bonds (distance) P-C4' energy: -31.867 flat angles C4'-P-C4' energy: -39.646 flat angles P-C4'-P energy: -29.997 tors. eta vs tors. theta energy: -13.969 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: 5 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -780.635355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.635355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.635355 (E_RNA) where: Base-Base interactions energy: -533.716 where: short stacking energy: -236.286 Base-Backbone interact. energy: -0.279 local terms energy: -246.640867 where: bonds (distance) C4'-P energy: -35.751 bonds (distance) P-C4' energy: -47.642 flat angles C4'-P-C4' energy: -52.414 flat angles P-C4'-P energy: -37.737 tors. eta vs tors. theta energy: -73.098 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: 2 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -782.141980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.141980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.141980 (E_RNA) where: Base-Base interactions energy: -536.733 where: short stacking energy: -227.219 Base-Backbone interact. energy: -2.540 local terms energy: -242.868666 where: bonds (distance) C4'-P energy: -46.119 bonds (distance) P-C4' energy: -47.369 flat angles C4'-P-C4' energy: -51.149 flat angles P-C4'-P energy: -31.309 tors. eta vs tors. theta energy: -66.923 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: 3, replica: 4 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -705.439482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.439482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.439482 (E_RNA) where: Base-Base interactions energy: -445.929 where: short stacking energy: -234.923 Base-Backbone interact. energy: -1.141 local terms energy: -258.369510 where: bonds (distance) C4'-P energy: -43.243 bonds (distance) P-C4' energy: -51.672 flat angles C4'-P-C4' energy: -51.694 flat angles P-C4'-P energy: -36.778 tors. eta vs tors. theta energy: -74.983 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: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -684.956141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.956141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.956141 (E_RNA) where: Base-Base interactions energy: -448.592 where: short stacking energy: -215.959 Base-Backbone interact. energy: -1.066 local terms energy: -235.297297 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -48.005 flat angles C4'-P-C4' energy: -48.629 flat angles P-C4'-P energy: -39.604 tors. eta vs tors. theta energy: -70.185 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: 5, replica: 3 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -679.071398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.071398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.071398 (E_RNA) where: Base-Base interactions energy: -440.581 where: short stacking energy: -216.577 Base-Backbone interact. energy: -0.542 local terms energy: -237.947677 where: bonds (distance) C4'-P energy: -35.818 bonds (distance) P-C4' energy: -49.703 flat angles C4'-P-C4' energy: -47.834 flat angles P-C4'-P energy: -33.099 tors. eta vs tors. theta energy: -71.493 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: 1 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -567.855595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.855595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.855595 (E_RNA) where: Base-Base interactions energy: -363.137 where: short stacking energy: -187.129 Base-Backbone interact. energy: -0.120 local terms energy: -204.598613 where: bonds (distance) C4'-P energy: -33.428 bonds (distance) P-C4' energy: -41.434 flat angles C4'-P-C4' energy: -46.299 flat angles P-C4'-P energy: -34.355 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -511.961523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.961523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.961523 (E_RNA) where: Base-Base interactions energy: -327.316 where: short stacking energy: -159.524 Base-Backbone interact. energy: -2.190 local terms energy: -182.454702 where: bonds (distance) C4'-P energy: -36.730 bonds (distance) P-C4' energy: -38.848 flat angles C4'-P-C4' energy: -39.654 flat angles P-C4'-P energy: -28.818 tors. eta vs tors. theta energy: -38.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -488.491924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.491924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.491924 (E_RNA) where: Base-Base interactions energy: -308.946 where: short stacking energy: -141.154 Base-Backbone interact. energy: -0.972 local terms energy: -178.574455 where: bonds (distance) C4'-P energy: -37.473 bonds (distance) P-C4' energy: -38.973 flat angles C4'-P-C4' energy: -40.406 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -38.334 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: 8 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -218.185587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.185587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.185587 (E_RNA) where: Base-Base interactions energy: -92.562 where: short stacking energy: -78.675 Base-Backbone interact. energy: -0.732 local terms energy: -124.891934 where: bonds (distance) C4'-P energy: -35.932 bonds (distance) P-C4' energy: -33.882 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -2.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -379.963268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.963268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.963268 (E_RNA) where: Base-Base interactions energy: -228.927 where: short stacking energy: -126.697 Base-Backbone interact. energy: -0.339 local terms energy: -150.698026 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -41.063 flat angles C4'-P-C4' energy: -36.507 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -28.637 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: 2 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -778.923759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.923759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.923759 (E_RNA) where: Base-Base interactions energy: -530.997 where: short stacking energy: -245.565 Base-Backbone interact. energy: -2.281 local terms energy: -245.645871 where: bonds (distance) C4'-P energy: -40.284 bonds (distance) P-C4' energy: -50.744 flat angles C4'-P-C4' energy: -48.645 flat angles P-C4'-P energy: -38.772 tors. eta vs tors. theta energy: -67.201 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: 2, replica: 5 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -776.805941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.805941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.805941 (E_RNA) where: Base-Base interactions energy: -517.556 where: short stacking energy: -244.042 Base-Backbone interact. energy: -1.915 local terms energy: -257.334513 where: bonds (distance) C4'-P energy: -45.061 bonds (distance) P-C4' energy: -42.633 flat angles C4'-P-C4' energy: -57.116 flat angles P-C4'-P energy: -38.877 tors. eta vs tors. theta energy: -73.648 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: 3, replica: 7 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -710.025186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.025186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.025186 (E_RNA) where: Base-Base interactions energy: -467.400 where: short stacking energy: -234.393 Base-Backbone interact. energy: -0.842 local terms energy: -241.783774 where: bonds (distance) C4'-P energy: -44.822 bonds (distance) P-C4' energy: -52.867 flat angles C4'-P-C4' energy: -44.590 flat angles P-C4'-P energy: -35.639 tors. eta vs tors. theta energy: -63.866 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: 4 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -673.896150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.896150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.896150 (E_RNA) where: Base-Base interactions energy: -444.573 where: short stacking energy: -215.184 Base-Backbone interact. energy: 1.403 local terms energy: -230.725739 where: bonds (distance) C4'-P energy: -40.018 bonds (distance) P-C4' energy: -37.238 flat angles C4'-P-C4' energy: -47.549 flat angles P-C4'-P energy: -39.934 tors. eta vs tors. theta energy: -65.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -697.528036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.528036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.528036 (E_RNA) where: Base-Base interactions energy: -481.364 where: short stacking energy: -238.853 Base-Backbone interact. energy: -0.460 local terms energy: -215.703865 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -42.468 flat angles C4'-P-C4' energy: -47.237 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -69.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -563.581068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.581068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.581068 (E_RNA) where: Base-Base interactions energy: -361.305 where: short stacking energy: -180.700 Base-Backbone interact. energy: -1.569 local terms energy: -200.706333 where: bonds (distance) C4'-P energy: -41.126 bonds (distance) P-C4' energy: -49.294 flat angles C4'-P-C4' energy: -39.998 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -45.061 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: 7, replica: 10 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -497.446189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.446189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.446189 (E_RNA) where: Base-Base interactions energy: -299.071 where: short stacking energy: -150.772 Base-Backbone interact. energy: -0.073 local terms energy: -198.302350 where: bonds (distance) C4'-P energy: -41.053 bonds (distance) P-C4' energy: -47.907 flat angles C4'-P-C4' energy: -45.323 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -39.818 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: 8, replica: 6 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -505.815211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.815211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.815211 (E_RNA) where: Base-Base interactions energy: -309.746 where: short stacking energy: -157.247 Base-Backbone interact. energy: -0.841 local terms energy: -195.228070 where: bonds (distance) C4'-P energy: -40.180 bonds (distance) P-C4' energy: -38.814 flat angles C4'-P-C4' energy: -43.713 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -45.663 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: 9 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -353.401811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.401811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.401811 (E_RNA) where: Base-Base interactions energy: -213.132 where: short stacking energy: -122.349 Base-Backbone interact. energy: -0.306 local terms energy: -139.964221 where: bonds (distance) C4'-P energy: -33.718 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -10.062 tors. eta vs tors. theta energy: -30.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -220.899295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.899295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.899295 (E_RNA) where: Base-Base interactions energy: -92.481 where: short stacking energy: -71.404 Base-Backbone interact. energy: -1.297 local terms energy: -127.120987 where: bonds (distance) C4'-P energy: -43.101 bonds (distance) P-C4' energy: -42.944 flat angles C4'-P-C4' energy: -20.251 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: 2.136 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: 1, replica: 2 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -789.550798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.550798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.550798 (E_RNA) where: Base-Base interactions energy: -547.716 where: short stacking energy: -255.378 Base-Backbone interact. energy: -0.575 local terms energy: -241.259133 where: bonds (distance) C4'-P energy: -43.524 bonds (distance) P-C4' energy: -40.161 flat angles C4'-P-C4' energy: -51.332 flat angles P-C4'-P energy: -36.153 tors. eta vs tors. theta energy: -70.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -770.782754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.782754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.782754 (E_RNA) where: Base-Base interactions energy: -528.670 where: short stacking energy: -242.747 Base-Backbone interact. energy: -1.421 local terms energy: -240.692511 where: bonds (distance) C4'-P energy: -49.360 bonds (distance) P-C4' energy: -41.266 flat angles C4'-P-C4' energy: -48.708 flat angles P-C4'-P energy: -33.253 tors. eta vs tors. theta energy: -68.104 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: 3, replica: 7 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -702.849353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.849353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.849353 (E_RNA) where: Base-Base interactions energy: -468.135 where: short stacking energy: -216.017 Base-Backbone interact. energy: -0.906 local terms energy: -233.808737 where: bonds (distance) C4'-P energy: -44.887 bonds (distance) P-C4' energy: -49.123 flat angles C4'-P-C4' energy: -41.855 flat angles P-C4'-P energy: -31.885 tors. eta vs tors. theta energy: -66.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -718.227243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.227243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.227243 (E_RNA) where: Base-Base interactions energy: -481.887 where: short stacking energy: -238.883 Base-Backbone interact. energy: -0.507 local terms energy: -235.833059 where: bonds (distance) C4'-P energy: -38.230 bonds (distance) P-C4' energy: -44.547 flat angles C4'-P-C4' energy: -47.675 flat angles P-C4'-P energy: -32.405 tors. eta vs tors. theta energy: -72.976 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: 5, replica: 4 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -641.589296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.589296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.589296 (E_RNA) where: Base-Base interactions energy: -427.821 where: short stacking energy: -216.084 Base-Backbone interact. energy: 0.709 local terms energy: -214.477226 where: bonds (distance) C4'-P energy: -33.347 bonds (distance) P-C4' energy: -39.250 flat angles C4'-P-C4' energy: -47.723 flat angles P-C4'-P energy: -28.688 tors. eta vs tors. theta energy: -65.470 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: 1 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -542.438791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.438791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.438791 (E_RNA) where: Base-Base interactions energy: -349.780 where: short stacking energy: -179.357 Base-Backbone interact. energy: -2.058 local terms energy: -190.600799 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -48.152 flat angles C4'-P-C4' energy: -38.939 flat angles P-C4'-P energy: -27.146 tors. eta vs tors. theta energy: -47.131 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: 10 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -473.806736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.806736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.806736 (E_RNA) where: Base-Base interactions energy: -308.390 where: short stacking energy: -158.426 Base-Backbone interact. energy: 1.368 local terms energy: -166.784482 where: bonds (distance) C4'-P energy: -32.336 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -44.939 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -35.054 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: 8, replica: 6 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -507.666947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.666947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.666947 (E_RNA) where: Base-Base interactions energy: -321.746 where: short stacking energy: -160.494 Base-Backbone interact. energy: 1.018 local terms energy: -186.939859 where: bonds (distance) C4'-P energy: -37.274 bonds (distance) P-C4' energy: -45.169 flat angles C4'-P-C4' energy: -43.880 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -34.859 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: 9, replica: 9 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -368.472480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.472480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.472480 (E_RNA) where: Base-Base interactions energy: -205.550 where: short stacking energy: -121.147 Base-Backbone interact. energy: -2.142 local terms energy: -160.781099 where: bonds (distance) C4'-P energy: -39.780 bonds (distance) P-C4' energy: -36.712 flat angles C4'-P-C4' energy: -39.856 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -19.421 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: 8 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -203.464275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.464275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.464275 (E_RNA) where: Base-Base interactions energy: -70.067 where: short stacking energy: -51.923 Base-Backbone interact. energy: -0.392 local terms energy: -133.005506 where: bonds (distance) C4'-P energy: -33.358 bonds (distance) P-C4' energy: -43.766 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -30.892 tors. eta vs tors. theta energy: 2.081 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: 1, replica: 2 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -786.549141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.549141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.549141 (E_RNA) where: Base-Base interactions energy: -533.431 where: short stacking energy: -242.014 Base-Backbone interact. energy: -0.746 local terms energy: -252.371435 where: bonds (distance) C4'-P energy: -48.791 bonds (distance) P-C4' energy: -46.409 flat angles C4'-P-C4' energy: -54.225 flat angles P-C4'-P energy: -35.037 tors. eta vs tors. theta energy: -67.910 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: 2, replica: 5 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -742.316232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.316232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.316232 (E_RNA) where: Base-Base interactions energy: -503.325 where: short stacking energy: -235.000 Base-Backbone interact. energy: 0.248 local terms energy: -239.239211 where: bonds (distance) C4'-P energy: -38.306 bonds (distance) P-C4' energy: -48.313 flat angles C4'-P-C4' energy: -52.114 flat angles P-C4'-P energy: -28.676 tors. eta vs tors. theta energy: -71.829 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: 3, replica: 3 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -731.108619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.108619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.108619 (E_RNA) where: Base-Base interactions energy: -481.956 where: short stacking energy: -231.130 Base-Backbone interact. energy: -1.810 local terms energy: -247.342153 where: bonds (distance) C4'-P energy: -39.340 bonds (distance) P-C4' energy: -51.784 flat angles C4'-P-C4' energy: -53.405 flat angles P-C4'-P energy: -31.398 tors. eta vs tors. theta energy: -71.415 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: 4, replica: 7 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -698.331996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.331996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.331996 (E_RNA) where: Base-Base interactions energy: -478.794 where: short stacking energy: -237.230 Base-Backbone interact. energy: -1.987 local terms energy: -217.551643 where: bonds (distance) C4'-P energy: -38.805 bonds (distance) P-C4' energy: -37.771 flat angles C4'-P-C4' energy: -43.385 flat angles P-C4'-P energy: -29.600 tors. eta vs tors. theta energy: -67.990 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: 5, replica: 4 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -641.448362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.448362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.448362 (E_RNA) where: Base-Base interactions energy: -442.116 where: short stacking energy: -211.787 Base-Backbone interact. energy: 1.776 local terms energy: -201.108949 where: bonds (distance) C4'-P energy: -33.158 bonds (distance) P-C4' energy: -42.009 flat angles C4'-P-C4' energy: -45.630 flat angles P-C4'-P energy: -29.376 tors. eta vs tors. theta energy: -50.936 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: 1 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -506.882747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.882747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.882747 (E_RNA) where: Base-Base interactions energy: -322.507 where: short stacking energy: -153.893 Base-Backbone interact. energy: -0.069 local terms energy: -184.306648 where: bonds (distance) C4'-P energy: -41.363 bonds (distance) P-C4' energy: -38.926 flat angles C4'-P-C4' energy: -41.977 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -35.712 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: 7, replica: 6 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -498.097418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.097418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.097418 (E_RNA) where: Base-Base interactions energy: -315.482 where: short stacking energy: -155.848 Base-Backbone interact. energy: 0.710 local terms energy: -183.325488 where: bonds (distance) C4'-P energy: -32.566 bonds (distance) P-C4' energy: -47.520 flat angles C4'-P-C4' energy: -48.755 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -33.317 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: 10 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -485.645564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.645564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.645564 (E_RNA) where: Base-Base interactions energy: -292.030 where: short stacking energy: -146.543 Base-Backbone interact. energy: -0.822 local terms energy: -192.792809 where: bonds (distance) C4'-P energy: -39.761 bonds (distance) P-C4' energy: -39.186 flat angles C4'-P-C4' energy: -43.648 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -43.895 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: 9, replica: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -345.661213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.661213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.661213 (E_RNA) where: Base-Base interactions energy: -190.680 where: short stacking energy: -105.250 Base-Backbone interact. energy: -1.156 local terms energy: -153.825809 where: bonds (distance) C4'-P energy: -36.287 bonds (distance) P-C4' energy: -40.940 flat angles C4'-P-C4' energy: -38.716 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -20.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -204.322113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.322113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.322113 (E_RNA) where: Base-Base interactions energy: -75.684 where: short stacking energy: -72.152 Base-Backbone interact. energy: -0.370 local terms energy: -128.267982 where: bonds (distance) C4'-P energy: -33.761 bonds (distance) P-C4' energy: -40.981 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -2.104 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: 2 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -794.443281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.443281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.443281 (E_RNA) where: Base-Base interactions energy: -539.294 where: short stacking energy: -252.669 Base-Backbone interact. energy: -1.946 local terms energy: -253.203143 where: bonds (distance) C4'-P energy: -49.178 bonds (distance) P-C4' energy: -50.130 flat angles C4'-P-C4' energy: -50.076 flat angles P-C4'-P energy: -32.271 tors. eta vs tors. theta energy: -71.548 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: 2, replica: 5 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -760.938349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.938349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.938349 (E_RNA) where: Base-Base interactions energy: -509.413 where: short stacking energy: -239.082 Base-Backbone interact. energy: -0.554 local terms energy: -250.971843 where: bonds (distance) C4'-P energy: -54.321 bonds (distance) P-C4' energy: -44.577 flat angles C4'-P-C4' energy: -49.853 flat angles P-C4'-P energy: -32.392 tors. eta vs tors. theta energy: -69.829 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: 3, replica: 3 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -699.349780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.349780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.349780 (E_RNA) where: Base-Base interactions energy: -462.897 where: short stacking energy: -221.777 Base-Backbone interact. energy: -0.720 local terms energy: -235.733208 where: bonds (distance) C4'-P energy: -37.945 bonds (distance) P-C4' energy: -42.273 flat angles C4'-P-C4' energy: -49.507 flat angles P-C4'-P energy: -39.392 tors. eta vs tors. theta energy: -66.617 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: 4, replica: 7 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -699.681594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.681594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.681594 (E_RNA) where: Base-Base interactions energy: -456.106 where: short stacking energy: -204.074 Base-Backbone interact. energy: -2.685 local terms energy: -240.891295 where: bonds (distance) C4'-P energy: -44.659 bonds (distance) P-C4' energy: -49.801 flat angles C4'-P-C4' energy: -47.630 flat angles P-C4'-P energy: -34.524 tors. eta vs tors. theta energy: -64.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -635.726446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.726446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.726446 (E_RNA) where: Base-Base interactions energy: -416.188 where: short stacking energy: -211.242 Base-Backbone interact. energy: -0.988 local terms energy: -218.551044 where: bonds (distance) C4'-P energy: -39.884 bonds (distance) P-C4' energy: -39.156 flat angles C4'-P-C4' energy: -44.947 flat angles P-C4'-P energy: -38.185 tors. eta vs tors. theta energy: -56.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -502.324834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.324834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.324834 (E_RNA) where: Base-Base interactions energy: -332.635 where: short stacking energy: -167.514 Base-Backbone interact. energy: -0.582 local terms energy: -169.107917 where: bonds (distance) C4'-P energy: -34.382 bonds (distance) P-C4' energy: -40.114 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -36.404 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: 1 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -501.145584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.145584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.145584 (E_RNA) where: Base-Base interactions energy: -322.669 where: short stacking energy: -158.159 Base-Backbone interact. energy: -1.026 local terms energy: -177.451345 where: bonds (distance) C4'-P energy: -38.579 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -40.547 flat angles P-C4'-P energy: -31.606 tors. eta vs tors. theta energy: -36.605 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: 10 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -482.619011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.619011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.619011 (E_RNA) where: Base-Base interactions energy: -297.198 where: short stacking energy: -149.226 Base-Backbone interact. energy: 1.254 local terms energy: -186.675013 where: bonds (distance) C4'-P energy: -38.448 bonds (distance) P-C4' energy: -50.291 flat angles C4'-P-C4' energy: -40.325 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -33.777 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: 9 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -296.285143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.285143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.285143 (E_RNA) where: Base-Base interactions energy: -152.398 where: short stacking energy: -92.305 Base-Backbone interact. energy: -0.637 local terms energy: -143.250993 where: bonds (distance) C4'-P energy: -41.771 bonds (distance) P-C4' energy: -39.854 flat angles C4'-P-C4' energy: -36.303 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -11.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -198.001090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.001090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.001090 (E_RNA) where: Base-Base interactions energy: -73.754 where: short stacking energy: -70.689 Base-Backbone interact. energy: -0.034 local terms energy: -124.213702 where: bonds (distance) C4'-P energy: -35.079 bonds (distance) P-C4' energy: -37.303 flat angles C4'-P-C4' energy: -36.685 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: 4.979 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: 2 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -792.663433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.663433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.663433 (E_RNA) where: Base-Base interactions energy: -539.944 where: short stacking energy: -241.008 Base-Backbone interact. energy: -1.439 local terms energy: -251.280363 where: bonds (distance) C4'-P energy: -41.564 bonds (distance) P-C4' energy: -43.437 flat angles C4'-P-C4' energy: -48.757 flat angles P-C4'-P energy: -40.025 tors. eta vs tors. theta energy: -77.498 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: 2, replica: 5 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -773.354425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.354425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.354425 (E_RNA) where: Base-Base interactions energy: -525.024 where: short stacking energy: -239.845 Base-Backbone interact. energy: 0.027 local terms energy: -248.356579 where: bonds (distance) C4'-P energy: -48.229 bonds (distance) P-C4' energy: -43.317 flat angles C4'-P-C4' energy: -49.730 flat angles P-C4'-P energy: -38.057 tors. eta vs tors. theta energy: -69.024 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: 3 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -708.358693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.358693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.358693 (E_RNA) where: Base-Base interactions energy: -479.218 where: short stacking energy: -234.905 Base-Backbone interact. energy: 1.150 local terms energy: -230.290611 where: bonds (distance) C4'-P energy: -38.019 bonds (distance) P-C4' energy: -46.202 flat angles C4'-P-C4' energy: -43.724 flat angles P-C4'-P energy: -32.717 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: 7 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -685.600240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.600240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.600240 (E_RNA) where: Base-Base interactions energy: -456.164 where: short stacking energy: -214.667 Base-Backbone interact. energy: -1.672 local terms energy: -227.765030 where: bonds (distance) C4'-P energy: -37.750 bonds (distance) P-C4' energy: -49.233 flat angles C4'-P-C4' energy: -47.037 flat angles P-C4'-P energy: -28.952 tors. eta vs tors. theta energy: -64.794 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: 5, replica: 4 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -622.981523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.981523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.981523 (E_RNA) where: Base-Base interactions energy: -423.529 where: short stacking energy: -205.753 Base-Backbone interact. energy: -0.022 local terms energy: -199.430451 where: bonds (distance) C4'-P energy: -32.475 bonds (distance) P-C4' energy: -34.893 flat angles C4'-P-C4' energy: -49.184 flat angles P-C4'-P energy: -28.837 tors. eta vs tors. theta energy: -54.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -518.618565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.618565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.618565 (E_RNA) where: Base-Base interactions energy: -312.861 where: short stacking energy: -175.764 Base-Backbone interact. energy: 0.834 local terms energy: -206.591497 where: bonds (distance) C4'-P energy: -48.204 bonds (distance) P-C4' energy: -43.986 flat angles C4'-P-C4' energy: -38.612 flat angles P-C4'-P energy: -32.925 tors. eta vs tors. theta energy: -42.864 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: 7, replica: 10 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -511.322983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.322983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.322983 (E_RNA) where: Base-Base interactions energy: -323.531 where: short stacking energy: -161.104 Base-Backbone interact. energy: -0.158 local terms energy: -187.634266 where: bonds (distance) C4'-P energy: -42.378 bonds (distance) P-C4' energy: -39.391 flat angles C4'-P-C4' energy: -42.506 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -43.910 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: 8, replica: 1 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -475.984097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.984097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.984097 (E_RNA) where: Base-Base interactions energy: -307.218 where: short stacking energy: -140.011 Base-Backbone interact. energy: 1.697 local terms energy: -170.463063 where: bonds (distance) C4'-P energy: -38.019 bonds (distance) P-C4' energy: -40.846 flat angles C4'-P-C4' energy: -35.580 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -30.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -342.485432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.485432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.485432 (E_RNA) where: Base-Base interactions energy: -183.432 where: short stacking energy: -112.959 Base-Backbone interact. energy: -0.529 local terms energy: -158.524799 where: bonds (distance) C4'-P energy: -39.342 bonds (distance) P-C4' energy: -35.912 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -23.489 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: 8 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -204.298077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.298077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.298077 (E_RNA) where: Base-Base interactions energy: -77.852 where: short stacking energy: -52.496 Base-Backbone interact. energy: 4.806 local terms energy: -131.252136 where: bonds (distance) C4'-P energy: -41.104 bonds (distance) P-C4' energy: -42.406 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: 7.061 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: 1, replica: 2 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -809.221642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.221642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.221642 (E_RNA) where: Base-Base interactions energy: -554.061 where: short stacking energy: -259.560 Base-Backbone interact. energy: -0.394 local terms energy: -254.765935 where: bonds (distance) C4'-P energy: -46.858 bonds (distance) P-C4' energy: -46.286 flat angles C4'-P-C4' energy: -50.504 flat angles P-C4'-P energy: -34.625 tors. eta vs tors. theta energy: -76.493 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: 3 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -724.009130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.009130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.009130 (E_RNA) where: Base-Base interactions energy: -482.756 where: short stacking energy: -227.842 Base-Backbone interact. energy: -0.931 local terms energy: -240.322809 where: bonds (distance) C4'-P energy: -46.249 bonds (distance) P-C4' energy: -41.553 flat angles C4'-P-C4' energy: -47.664 flat angles P-C4'-P energy: -36.565 tors. eta vs tors. theta energy: -68.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -723.375063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.375063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.375063 (E_RNA) where: Base-Base interactions energy: -500.200 where: short stacking energy: -224.163 Base-Backbone interact. energy: -0.473 local terms energy: -222.701496 where: bonds (distance) C4'-P energy: -39.378 bonds (distance) P-C4' energy: -43.802 flat angles C4'-P-C4' energy: -48.495 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -66.919 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: 4, replica: 4 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -663.222693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.222693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.222693 (E_RNA) where: Base-Base interactions energy: -463.346 where: short stacking energy: -216.656 Base-Backbone interact. energy: -0.872 local terms energy: -199.003783 where: bonds (distance) C4'-P energy: -34.415 bonds (distance) P-C4' energy: -40.587 flat angles C4'-P-C4' energy: -40.782 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -56.813 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: 5, replica: 7 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -655.707885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.707885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.707885 (E_RNA) where: Base-Base interactions energy: -429.444 where: short stacking energy: -199.450 Base-Backbone interact. energy: -0.437 local terms energy: -225.826435 where: bonds (distance) C4'-P energy: -30.605 bonds (distance) P-C4' energy: -45.897 flat angles C4'-P-C4' energy: -53.067 flat angles P-C4'-P energy: -34.789 tors. eta vs tors. theta energy: -61.468 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: 6, replica: 10 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -551.393108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.393108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.393108 (E_RNA) where: Base-Base interactions energy: -359.612 where: short stacking energy: -173.870 Base-Backbone interact. energy: 0.417 local terms energy: -192.197460 where: bonds (distance) C4'-P energy: -36.504 bonds (distance) P-C4' energy: -34.534 flat angles C4'-P-C4' energy: -41.592 flat angles P-C4'-P energy: -28.574 tors. eta vs tors. theta energy: -50.993 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: 7, replica: 6 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -488.792202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.792202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.792202 (E_RNA) where: Base-Base interactions energy: -306.342 where: short stacking energy: -154.772 Base-Backbone interact. energy: -0.568 local terms energy: -181.882847 where: bonds (distance) C4'-P energy: -39.124 bonds (distance) P-C4' energy: -33.821 flat angles C4'-P-C4' energy: -46.847 flat angles P-C4'-P energy: -28.623 tors. eta vs tors. theta energy: -33.469 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: 8, replica: 1 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -461.193098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.193098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.193098 (E_RNA) where: Base-Base interactions energy: -275.858 where: short stacking energy: -135.400 Base-Backbone interact. energy: -0.412 local terms energy: -184.922507 where: bonds (distance) C4'-P energy: -40.378 bonds (distance) P-C4' energy: -33.645 flat angles C4'-P-C4' energy: -46.943 flat angles P-C4'-P energy: -30.044 tors. eta vs tors. theta energy: -33.912 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: 9 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -306.063430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.063430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.063430 (E_RNA) where: Base-Base interactions energy: -163.680 where: short stacking energy: -81.016 Base-Backbone interact. energy: 2.561 local terms energy: -144.943707 where: bonds (distance) C4'-P energy: -41.981 bonds (distance) P-C4' energy: -32.559 flat angles C4'-P-C4' energy: -44.580 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -7.279 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: 10, replica: 8 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -193.328147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.328147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.328147 (E_RNA) where: Base-Base interactions energy: -62.934 where: short stacking energy: -36.634 Base-Backbone interact. energy: -2.810 local terms energy: -127.584476 where: bonds (distance) C4'-P energy: -34.668 bonds (distance) P-C4' energy: -40.175 flat angles C4'-P-C4' energy: -37.346 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: 11.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -798.804130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.804130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.804130 (E_RNA) where: Base-Base interactions energy: -545.322 where: short stacking energy: -251.447 Base-Backbone interact. energy: -2.498 local terms energy: -250.984065 where: bonds (distance) C4'-P energy: -38.838 bonds (distance) P-C4' energy: -48.664 flat angles C4'-P-C4' energy: -55.609 flat angles P-C4'-P energy: -33.546 tors. eta vs tors. theta energy: -74.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -733.225661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.225661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.225661 (E_RNA) where: Base-Base interactions energy: -478.903 where: short stacking energy: -237.415 Base-Backbone interact. energy: -0.271 local terms energy: -254.051653 where: bonds (distance) C4'-P energy: -44.675 bonds (distance) P-C4' energy: -47.314 flat angles C4'-P-C4' energy: -51.445 flat angles P-C4'-P energy: -42.395 tors. eta vs tors. theta energy: -68.222 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: 3, replica: 5 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -728.587925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.587925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.587925 (E_RNA) where: Base-Base interactions energy: -478.566 where: short stacking energy: -203.885 Base-Backbone interact. energy: 0.231 local terms energy: -250.252950 where: bonds (distance) C4'-P energy: -49.350 bonds (distance) P-C4' energy: -47.073 flat angles C4'-P-C4' energy: -52.226 flat angles P-C4'-P energy: -34.477 tors. eta vs tors. theta energy: -67.128 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: 4, replica: 4 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -688.987500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.987500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.987500 (E_RNA) where: Base-Base interactions energy: -466.305 where: short stacking energy: -201.717 Base-Backbone interact. energy: -0.437 local terms energy: -222.245352 where: bonds (distance) C4'-P energy: -39.684 bonds (distance) P-C4' energy: -42.587 flat angles C4'-P-C4' energy: -55.598 flat angles P-C4'-P energy: -32.293 tors. eta vs tors. theta energy: -52.083 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: 5, replica: 7 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -663.210979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.210979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.210979 (E_RNA) where: Base-Base interactions energy: -444.069 where: short stacking energy: -195.377 Base-Backbone interact. energy: -0.975 local terms energy: -218.166653 where: bonds (distance) C4'-P energy: -37.720 bonds (distance) P-C4' energy: -42.608 flat angles C4'-P-C4' energy: -45.636 flat angles P-C4'-P energy: -33.915 tors. eta vs tors. theta energy: -58.287 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: 10 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -550.709972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.709972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.709972 (E_RNA) where: Base-Base interactions energy: -347.757 where: short stacking energy: -164.967 Base-Backbone interact. energy: -0.903 local terms energy: -202.050673 where: bonds (distance) C4'-P energy: -36.376 bonds (distance) P-C4' energy: -36.152 flat angles C4'-P-C4' energy: -53.251 flat angles P-C4'-P energy: -33.364 tors. eta vs tors. theta energy: -42.908 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: 1 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -558.650621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.650621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.650621 (E_RNA) where: Base-Base interactions energy: -350.263 where: short stacking energy: -179.792 Base-Backbone interact. energy: 0.794 local terms energy: -209.181648 where: bonds (distance) C4'-P energy: -44.302 bonds (distance) P-C4' energy: -46.830 flat angles C4'-P-C4' energy: -44.044 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -47.984 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: 8, replica: 6 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -491.533537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.533537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.533537 (E_RNA) where: Base-Base interactions energy: -294.440 where: short stacking energy: -145.101 Base-Backbone interact. energy: -0.363 local terms energy: -196.730582 where: bonds (distance) C4'-P energy: -40.415 bonds (distance) P-C4' energy: -48.653 flat angles C4'-P-C4' energy: -39.952 flat angles P-C4'-P energy: -32.510 tors. eta vs tors. theta energy: -35.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -286.313504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.313504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.313504 (E_RNA) where: Base-Base interactions energy: -136.704 where: short stacking energy: -84.122 Base-Backbone interact. energy: 0.781 local terms energy: -150.389725 where: bonds (distance) C4'-P energy: -42.569 bonds (distance) P-C4' energy: -47.106 flat angles C4'-P-C4' energy: -37.051 flat angles P-C4'-P energy: -17.030 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: 10, replica: 8 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -213.432919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.432919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.432919 (E_RNA) where: Base-Base interactions energy: -73.568 where: short stacking energy: -64.349 Base-Backbone interact. energy: 1.644 local terms energy: -141.508979 where: bonds (distance) C4'-P energy: -39.224 bonds (distance) P-C4' energy: -36.953 flat angles C4'-P-C4' energy: -37.698 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -7.051 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: 1, replica: 2 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -804.773390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.773390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.773390 (E_RNA) where: Base-Base interactions energy: -553.077 where: short stacking energy: -262.569 Base-Backbone interact. energy: -1.204 local terms energy: -250.492958 where: bonds (distance) C4'-P energy: -49.484 bonds (distance) P-C4' energy: -46.797 flat angles C4'-P-C4' energy: -46.185 flat angles P-C4'-P energy: -32.268 tors. eta vs tors. theta energy: -75.760 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: 2, replica: 3 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -718.817499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.817499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.817499 (E_RNA) where: Base-Base interactions energy: -486.492 where: short stacking energy: -232.789 Base-Backbone interact. energy: -0.501 local terms energy: -231.823984 where: bonds (distance) C4'-P energy: -44.876 bonds (distance) P-C4' energy: -46.365 flat angles C4'-P-C4' energy: -45.041 flat angles P-C4'-P energy: -31.707 tors. eta vs tors. theta energy: -63.835 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: 5 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -724.522503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.522503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.522503 (E_RNA) where: Base-Base interactions energy: -490.338 where: short stacking energy: -224.322 Base-Backbone interact. energy: -0.857 local terms energy: -233.327804 where: bonds (distance) C4'-P energy: -44.186 bonds (distance) P-C4' energy: -46.335 flat angles C4'-P-C4' energy: -48.441 flat angles P-C4'-P energy: -29.421 tors. eta vs tors. theta energy: -64.945 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: 4, replica: 7 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -693.200248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.200248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.200248 (E_RNA) where: Base-Base interactions energy: -454.720 where: short stacking energy: -228.063 Base-Backbone interact. energy: -0.412 local terms energy: -238.068924 where: bonds (distance) C4'-P energy: -43.889 bonds (distance) P-C4' energy: -43.637 flat angles C4'-P-C4' energy: -48.412 flat angles P-C4'-P energy: -33.477 tors. eta vs tors. theta energy: -68.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -666.470091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.470091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.470091 (E_RNA) where: Base-Base interactions energy: -450.559 where: short stacking energy: -210.153 Base-Backbone interact. energy: -0.652 local terms energy: -215.259449 where: bonds (distance) C4'-P energy: -36.988 bonds (distance) P-C4' energy: -40.075 flat angles C4'-P-C4' energy: -47.508 flat angles P-C4'-P energy: -35.100 tors. eta vs tors. theta energy: -55.589 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: 405 Temperature: 1.150000 Total energy: -567.014614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.014614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.014614 (E_RNA) where: Base-Base interactions energy: -358.737 where: short stacking energy: -173.929 Base-Backbone interact. energy: -0.439 local terms energy: -207.838952 where: bonds (distance) C4'-P energy: -38.539 bonds (distance) P-C4' energy: -36.901 flat angles C4'-P-C4' energy: -46.969 flat angles P-C4'-P energy: -32.733 tors. eta vs tors. theta energy: -52.698 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: 7, replica: 1 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -544.046715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.046715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.046715 (E_RNA) where: Base-Base interactions energy: -336.960 where: short stacking energy: -161.937 Base-Backbone interact. energy: -1.331 local terms energy: -205.755992 where: bonds (distance) C4'-P energy: -38.270 bonds (distance) P-C4' energy: -49.091 flat angles C4'-P-C4' energy: -39.076 flat angles P-C4'-P energy: -35.726 tors. eta vs tors. theta energy: -43.593 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: 6 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -484.268333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.268333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.268333 (E_RNA) where: Base-Base interactions energy: -296.745 where: short stacking energy: -139.977 Base-Backbone interact. energy: -0.777 local terms energy: -186.746364 where: bonds (distance) C4'-P energy: -40.938 bonds (distance) P-C4' energy: -38.317 flat angles C4'-P-C4' energy: -45.922 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -35.838 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: 9, replica: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -285.771105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.771105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.771105 (E_RNA) where: Base-Base interactions energy: -133.233 where: short stacking energy: -95.827 Base-Backbone interact. energy: 0.744 local terms energy: -153.282095 where: bonds (distance) C4'-P energy: -34.525 bonds (distance) P-C4' energy: -34.227 flat angles C4'-P-C4' energy: -38.284 flat angles P-C4'-P energy: -30.244 tors. eta vs tors. theta energy: -16.002 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: 10, replica: 8 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -224.449653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.449653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.449653 (E_RNA) where: Base-Base interactions energy: -91.333 where: short stacking energy: -71.088 Base-Backbone interact. energy: -0.827 local terms energy: -132.289581 where: bonds (distance) C4'-P energy: -40.177 bonds (distance) P-C4' energy: -40.906 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: 3.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -809.285450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.285450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.285450 (E_RNA) where: Base-Base interactions energy: -549.746 where: short stacking energy: -249.582 Base-Backbone interact. energy: -0.293 local terms energy: -259.246983 where: bonds (distance) C4'-P energy: -46.632 bonds (distance) P-C4' energy: -41.366 flat angles C4'-P-C4' energy: -49.870 flat angles P-C4'-P energy: -43.494 tors. eta vs tors. theta energy: -77.886 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: 2, replica: 3 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -736.621669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.621669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.621669 (E_RNA) where: Base-Base interactions energy: -498.635 where: short stacking energy: -246.625 Base-Backbone interact. energy: -1.440 local terms energy: -236.547162 where: bonds (distance) C4'-P energy: -36.486 bonds (distance) P-C4' energy: -43.881 flat angles C4'-P-C4' energy: -53.288 flat angles P-C4'-P energy: -28.521 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: 3, replica: 7 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -699.517626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.517626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.517626 (E_RNA) where: Base-Base interactions energy: -462.497 where: short stacking energy: -216.513 Base-Backbone interact. energy: -0.539 local terms energy: -236.481195 where: bonds (distance) C4'-P energy: -46.864 bonds (distance) P-C4' energy: -43.888 flat angles C4'-P-C4' energy: -47.080 flat angles P-C4'-P energy: -36.142 tors. eta vs tors. theta energy: -62.507 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: 4, replica: 5 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -710.668252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.668252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.668252 (E_RNA) where: Base-Base interactions energy: -487.266 where: short stacking energy: -215.044 Base-Backbone interact. energy: 0.242 local terms energy: -223.644869 where: bonds (distance) C4'-P energy: -45.086 bonds (distance) P-C4' energy: -38.343 flat angles C4'-P-C4' energy: -50.347 flat angles P-C4'-P energy: -30.318 tors. eta vs tors. theta energy: -59.551 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: 4 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -661.363357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.363357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.363357 (E_RNA) where: Base-Base interactions energy: -446.219 where: short stacking energy: -209.918 Base-Backbone interact. energy: -0.877 local terms energy: -214.267352 where: bonds (distance) C4'-P energy: -40.668 bonds (distance) P-C4' energy: -38.243 flat angles C4'-P-C4' energy: -45.597 flat angles P-C4'-P energy: -29.166 tors. eta vs tors. theta energy: -60.593 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: 6, replica: 10 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -555.983176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.983176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.983176 (E_RNA) where: Base-Base interactions energy: -346.317 where: short stacking energy: -171.412 Base-Backbone interact. energy: -0.905 local terms energy: -208.761296 where: bonds (distance) C4'-P energy: -43.702 bonds (distance) P-C4' energy: -37.499 flat angles C4'-P-C4' energy: -52.236 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -47.403 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: 6 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -489.131945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.131945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.131945 (E_RNA) where: Base-Base interactions energy: -288.017 where: short stacking energy: -151.527 Base-Backbone interact. energy: -0.370 local terms energy: -200.745049 where: bonds (distance) C4'-P energy: -32.293 bonds (distance) P-C4' energy: -43.023 flat angles C4'-P-C4' energy: -49.038 flat angles P-C4'-P energy: -35.776 tors. eta vs tors. theta energy: -40.615 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: 1 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -483.087806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.087806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.087806 (E_RNA) where: Base-Base interactions energy: -297.342 where: short stacking energy: -153.622 Base-Backbone interact. energy: -0.414 local terms energy: -185.331334 where: bonds (distance) C4'-P energy: -37.516 bonds (distance) P-C4' energy: -34.943 flat angles C4'-P-C4' energy: -46.865 flat angles P-C4'-P energy: -29.249 tors. eta vs tors. theta energy: -36.759 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: 9, replica: 9 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -281.386258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.386258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.386258 (E_RNA) where: Base-Base interactions energy: -135.013 where: short stacking energy: -77.386 Base-Backbone interact. energy: -0.664 local terms energy: -145.709685 where: bonds (distance) C4'-P energy: -44.764 bonds (distance) P-C4' energy: -48.226 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -4.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -212.453498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.453498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.453498 (E_RNA) where: Base-Base interactions energy: -73.096 where: short stacking energy: -72.555 Base-Backbone interact. energy: 2.008 local terms energy: -141.365622 where: bonds (distance) C4'-P energy: -38.846 bonds (distance) P-C4' energy: -41.976 flat angles C4'-P-C4' energy: -37.751 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: 1.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -807.219098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.219098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.219098 (E_RNA) where: Base-Base interactions energy: -549.141 where: short stacking energy: -252.969 Base-Backbone interact. energy: -0.481 local terms energy: -257.597299 where: bonds (distance) C4'-P energy: -43.221 bonds (distance) P-C4' energy: -51.937 flat angles C4'-P-C4' energy: -50.432 flat angles P-C4'-P energy: -39.045 tors. eta vs tors. theta energy: -72.963 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: 2, replica: 3 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -738.537029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.537029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.537029 (E_RNA) where: Base-Base interactions energy: -483.024 where: short stacking energy: -229.454 Base-Backbone interact. energy: -0.589 local terms energy: -254.924319 where: bonds (distance) C4'-P energy: -48.938 bonds (distance) P-C4' energy: -49.068 flat angles C4'-P-C4' energy: -54.599 flat angles P-C4'-P energy: -34.714 tors. eta vs tors. theta energy: -67.606 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: 3, replica: 7 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -708.381181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.381181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.381181 (E_RNA) where: Base-Base interactions energy: -473.242 where: short stacking energy: -228.096 Base-Backbone interact. energy: -0.819 local terms energy: -234.320259 where: bonds (distance) C4'-P energy: -40.641 bonds (distance) P-C4' energy: -44.793 flat angles C4'-P-C4' energy: -48.493 flat angles P-C4'-P energy: -31.617 tors. eta vs tors. theta energy: -68.776 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: 4, replica: 5 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -723.971138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.971138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.971138 (E_RNA) where: Base-Base interactions energy: -486.849 where: short stacking energy: -212.609 Base-Backbone interact. energy: -1.785 local terms energy: -235.337252 where: bonds (distance) C4'-P energy: -38.959 bonds (distance) P-C4' energy: -49.544 flat angles C4'-P-C4' energy: -51.405 flat angles P-C4'-P energy: -32.699 tors. eta vs tors. theta energy: -62.729 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: 4 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -662.727732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.727732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.727732 (E_RNA) where: Base-Base interactions energy: -441.979 where: short stacking energy: -214.467 Base-Backbone interact. energy: -0.558 local terms energy: -220.191122 where: bonds (distance) C4'-P energy: -41.111 bonds (distance) P-C4' energy: -37.594 flat angles C4'-P-C4' energy: -50.559 flat angles P-C4'-P energy: -32.831 tors. eta vs tors. theta energy: -58.095 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: 6, replica: 6 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -498.403919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.403919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.403919 (E_RNA) where: Base-Base interactions energy: -312.933 where: short stacking energy: -162.131 Base-Backbone interact. energy: 1.337 local terms energy: -186.808468 where: bonds (distance) C4'-P energy: -37.578 bonds (distance) P-C4' energy: -38.452 flat angles C4'-P-C4' energy: -46.704 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -37.792 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: 7, replica: 10 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -527.204175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.204175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.204175 (E_RNA) where: Base-Base interactions energy: -344.915 where: short stacking energy: -168.813 Base-Backbone interact. energy: 1.098 local terms energy: -183.386807 where: bonds (distance) C4'-P energy: -34.112 bonds (distance) P-C4' energy: -45.723 flat angles C4'-P-C4' energy: -39.275 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -43.495 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: 1 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -474.278107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.278107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.278107 (E_RNA) where: Base-Base interactions energy: -296.447 where: short stacking energy: -139.051 Base-Backbone interact. energy: -1.634 local terms energy: -176.197190 where: bonds (distance) C4'-P energy: -43.509 bonds (distance) P-C4' energy: -38.273 flat angles C4'-P-C4' energy: -45.222 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -26.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -290.201561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.201561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.201561 (E_RNA) where: Base-Base interactions energy: -140.272 where: short stacking energy: -76.872 Base-Backbone interact. energy: 0.821 local terms energy: -150.751143 where: bonds (distance) C4'-P energy: -45.814 bonds (distance) P-C4' energy: -38.727 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -25.317 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: 8 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -209.750673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.750673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.750673 (E_RNA) where: Base-Base interactions energy: -82.199 where: short stacking energy: -59.849 Base-Backbone interact. energy: 0.188 local terms energy: -127.739435 where: bonds (distance) C4'-P energy: -32.520 bonds (distance) P-C4' energy: -39.800 flat angles C4'-P-C4' energy: -36.560 flat angles P-C4'-P energy: -30.826 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: 2 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -798.665494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.665494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.665494 (E_RNA) where: Base-Base interactions energy: -550.107 where: short stacking energy: -255.598 Base-Backbone interact. energy: 1.108 local terms energy: -249.666452 where: bonds (distance) C4'-P energy: -43.834 bonds (distance) P-C4' energy: -46.996 flat angles C4'-P-C4' energy: -49.043 flat angles P-C4'-P energy: -37.676 tors. eta vs tors. theta energy: -72.116 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: 3 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -740.748125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.748125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.748125 (E_RNA) where: Base-Base interactions energy: -489.320 where: short stacking energy: -244.110 Base-Backbone interact. energy: -0.728 local terms energy: -250.699363 where: bonds (distance) C4'-P energy: -41.775 bonds (distance) P-C4' energy: -46.022 flat angles C4'-P-C4' energy: -51.763 flat angles P-C4'-P energy: -39.068 tors. eta vs tors. theta energy: -72.071 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: 5 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -725.906332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.906332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.906332 (E_RNA) where: Base-Base interactions energy: -492.842 where: short stacking energy: -243.659 Base-Backbone interact. energy: -0.544 local terms energy: -232.520915 where: bonds (distance) C4'-P energy: -47.979 bonds (distance) P-C4' energy: -41.525 flat angles C4'-P-C4' energy: -45.865 flat angles P-C4'-P energy: -32.495 tors. eta vs tors. theta energy: -64.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -681.212561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.212561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.212561 (E_RNA) where: Base-Base interactions energy: -455.469 where: short stacking energy: -219.604 Base-Backbone interact. energy: 0.079 local terms energy: -225.821765 where: bonds (distance) C4'-P energy: -41.959 bonds (distance) P-C4' energy: -49.970 flat angles C4'-P-C4' energy: -45.947 flat angles P-C4'-P energy: -28.145 tors. eta vs tors. theta energy: -59.801 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: 4 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -698.405263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.405263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.405263 (E_RNA) where: Base-Base interactions energy: -469.000 where: short stacking energy: -210.721 Base-Backbone interact. energy: -0.102 local terms energy: -229.302657 where: bonds (distance) C4'-P energy: -35.412 bonds (distance) P-C4' energy: -46.147 flat angles C4'-P-C4' energy: -50.728 flat angles P-C4'-P energy: -36.559 tors. eta vs tors. theta energy: -60.457 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: 6, replica: 6 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -503.405263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.405263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.405263 (E_RNA) where: Base-Base interactions energy: -311.670 where: short stacking energy: -155.112 Base-Backbone interact. energy: -0.537 local terms energy: -191.197861 where: bonds (distance) C4'-P energy: -40.168 bonds (distance) P-C4' energy: -42.124 flat angles C4'-P-C4' energy: -40.237 flat angles P-C4'-P energy: -32.404 tors. eta vs tors. theta energy: -36.266 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: 7, replica: 1 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -516.744557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.744557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.744557 (E_RNA) where: Base-Base interactions energy: -322.266 where: short stacking energy: -167.382 Base-Backbone interact. energy: -0.465 local terms energy: -194.013965 where: bonds (distance) C4'-P energy: -44.451 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -40.142 flat angles P-C4'-P energy: -35.844 tors. eta vs tors. theta energy: -42.550 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: 408 Temperature: 1.250000 Total energy: -508.114644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.114644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.114644 (E_RNA) where: Base-Base interactions energy: -327.424 where: short stacking energy: -145.721 Base-Backbone interact. energy: 0.515 local terms energy: -181.206500 where: bonds (distance) C4'-P energy: -37.620 bonds (distance) P-C4' energy: -41.553 flat angles C4'-P-C4' energy: -46.438 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -32.246 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: 9 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -290.216640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.216640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.216640 (E_RNA) where: Base-Base interactions energy: -129.323 where: short stacking energy: -72.479 Base-Backbone interact. energy: -0.481 local terms energy: -160.412973 where: bonds (distance) C4'-P energy: -44.057 bonds (distance) P-C4' energy: -44.798 flat angles C4'-P-C4' energy: -41.035 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -9.484 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: 8 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -215.077925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.077925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.077925 (E_RNA) where: Base-Base interactions energy: -92.682 where: short stacking energy: -59.143 Base-Backbone interact. energy: 0.906 local terms energy: -123.301236 where: bonds (distance) C4'-P energy: -32.475 bonds (distance) P-C4' energy: -40.502 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -1.430 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: 2 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -787.795317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.795317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.795317 (E_RNA) where: Base-Base interactions energy: -523.619 where: short stacking energy: -238.622 Base-Backbone interact. energy: 0.071 local terms energy: -264.246682 where: bonds (distance) C4'-P energy: -45.208 bonds (distance) P-C4' energy: -48.344 flat angles C4'-P-C4' energy: -54.727 flat angles P-C4'-P energy: -37.697 tors. eta vs tors. theta energy: -78.271 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: 5 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -750.738080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.738080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.738080 (E_RNA) where: Base-Base interactions energy: -499.440 where: short stacking energy: -244.963 Base-Backbone interact. energy: -2.232 local terms energy: -249.066428 where: bonds (distance) C4'-P energy: -42.881 bonds (distance) P-C4' energy: -50.910 flat angles C4'-P-C4' energy: -53.626 flat angles P-C4'-P energy: -31.483 tors. eta vs tors. theta energy: -70.165 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: 3, replica: 3 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -726.079512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.079512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.079512 (E_RNA) where: Base-Base interactions energy: -485.791 where: short stacking energy: -233.751 Base-Backbone interact. energy: -1.054 local terms energy: -239.235105 where: bonds (distance) C4'-P energy: -45.376 bonds (distance) P-C4' energy: -43.779 flat angles C4'-P-C4' energy: -46.526 flat angles P-C4'-P energy: -31.828 tors. eta vs tors. theta energy: -71.726 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: 4 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -704.070695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.070695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.070695 (E_RNA) where: Base-Base interactions energy: -469.240 where: short stacking energy: -210.218 Base-Backbone interact. energy: -1.629 local terms energy: -233.202371 where: bonds (distance) C4'-P energy: -40.116 bonds (distance) P-C4' energy: -46.190 flat angles C4'-P-C4' energy: -52.441 flat angles P-C4'-P energy: -35.285 tors. eta vs tors. theta energy: -59.170 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: 7 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -658.392510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.392510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.392510 (E_RNA) where: Base-Base interactions energy: -440.784 where: short stacking energy: -219.825 Base-Backbone interact. energy: -0.332 local terms energy: -217.276174 where: bonds (distance) C4'-P energy: -43.732 bonds (distance) P-C4' energy: -34.522 flat angles C4'-P-C4' energy: -42.333 flat angles P-C4'-P energy: -34.322 tors. eta vs tors. theta energy: -62.367 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: 6, replica: 6 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -504.394084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.394084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.394084 (E_RNA) where: Base-Base interactions energy: -310.719 where: short stacking energy: -161.443 Base-Backbone interact. energy: -0.568 local terms energy: -193.107118 where: bonds (distance) C4'-P energy: -41.065 bonds (distance) P-C4' energy: -35.003 flat angles C4'-P-C4' energy: -45.679 flat angles P-C4'-P energy: -27.877 tors. eta vs tors. theta energy: -43.483 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: 1 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -484.608112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.608112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.608112 (E_RNA) where: Base-Base interactions energy: -310.027 where: short stacking energy: -143.808 Base-Backbone interact. energy: 0.040 local terms energy: -174.621089 where: bonds (distance) C4'-P energy: -32.358 bonds (distance) P-C4' energy: -37.751 flat angles C4'-P-C4' energy: -38.012 flat angles P-C4'-P energy: -34.130 tors. eta vs tors. theta energy: -32.370 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: 8, replica: 10 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -526.112954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.112954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.112954 (E_RNA) where: Base-Base interactions energy: -321.997 where: short stacking energy: -148.261 Base-Backbone interact. energy: -2.501 local terms energy: -201.614939 where: bonds (distance) C4'-P energy: -41.252 bonds (distance) P-C4' energy: -40.195 flat angles C4'-P-C4' energy: -42.004 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: -49.234 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: 9 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -271.680174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.680174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.680174 (E_RNA) where: Base-Base interactions energy: -147.711 where: short stacking energy: -91.701 Base-Backbone interact. energy: 2.064 local terms energy: -126.033633 where: bonds (distance) C4'-P energy: -39.729 bonds (distance) P-C4' energy: -34.448 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -1.441 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: 10, replica: 8 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -205.838606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.838606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.838606 (E_RNA) where: Base-Base interactions energy: -81.397 where: short stacking energy: -67.428 Base-Backbone interact. energy: 0.462 local terms energy: -124.903859 where: bonds (distance) C4'-P energy: -33.278 bonds (distance) P-C4' energy: -40.765 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -0.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -784.593833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.593833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.593833 (E_RNA) where: Base-Base interactions energy: -539.936 where: short stacking energy: -233.218 Base-Backbone interact. energy: -0.533 local terms energy: -244.125145 where: bonds (distance) C4'-P energy: -45.493 bonds (distance) P-C4' energy: -41.253 flat angles C4'-P-C4' energy: -50.676 flat angles P-C4'-P energy: -34.595 tors. eta vs tors. theta energy: -72.107 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: 5 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -737.793713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.793713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.793713 (E_RNA) where: Base-Base interactions energy: -501.460 where: short stacking energy: -237.350 Base-Backbone interact. energy: -0.621 local terms energy: -235.713451 where: bonds (distance) C4'-P energy: -43.532 bonds (distance) P-C4' energy: -40.239 flat angles C4'-P-C4' energy: -50.241 flat angles P-C4'-P energy: -31.322 tors. eta vs tors. theta energy: -70.380 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: 3 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -712.138897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.138897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.138897 (E_RNA) where: Base-Base interactions energy: -475.850 where: short stacking energy: -233.181 Base-Backbone interact. energy: -0.358 local terms energy: -235.931013 where: bonds (distance) C4'-P energy: -39.190 bonds (distance) P-C4' energy: -44.241 flat angles C4'-P-C4' energy: -48.520 flat angles P-C4'-P energy: -32.433 tors. eta vs tors. theta energy: -71.547 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: 4, replica: 4 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -669.409020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.409020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.409020 (E_RNA) where: Base-Base interactions energy: -462.141 where: short stacking energy: -201.118 Base-Backbone interact. energy: -0.395 local terms energy: -206.873007 where: bonds (distance) C4'-P energy: -39.427 bonds (distance) P-C4' energy: -38.406 flat angles C4'-P-C4' energy: -44.272 flat angles P-C4'-P energy: -32.455 tors. eta vs tors. theta energy: -52.313 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: 7 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -666.155227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.155227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.155227 (E_RNA) where: Base-Base interactions energy: -438.322 where: short stacking energy: -214.742 Base-Backbone interact. energy: -1.017 local terms energy: -226.816858 where: bonds (distance) C4'-P energy: -41.958 bonds (distance) P-C4' energy: -41.005 flat angles C4'-P-C4' energy: -49.572 flat angles P-C4'-P energy: -30.574 tors. eta vs tors. theta energy: -63.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -498.164480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.164480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.164480 (E_RNA) where: Base-Base interactions energy: -306.224 where: short stacking energy: -153.211 Base-Backbone interact. energy: -0.810 local terms energy: -191.130289 where: bonds (distance) C4'-P energy: -37.486 bonds (distance) P-C4' energy: -43.177 flat angles C4'-P-C4' energy: -45.059 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -39.491 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: 7, replica: 10 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -535.235820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.235820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.235820 (E_RNA) where: Base-Base interactions energy: -331.316 where: short stacking energy: -163.951 Base-Backbone interact. energy: -1.598 local terms energy: -202.321477 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -44.652 flat angles C4'-P-C4' energy: -41.779 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -49.155 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: 8, replica: 1 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -490.188734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.188734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.188734 (E_RNA) where: Base-Base interactions energy: -305.769 where: short stacking energy: -158.931 Base-Backbone interact. energy: -0.128 local terms energy: -184.291490 where: bonds (distance) C4'-P energy: -38.323 bonds (distance) P-C4' energy: -47.008 flat angles C4'-P-C4' energy: -41.129 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -36.735 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: 9, replica: 9 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -334.401181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.401181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.401181 (E_RNA) where: Base-Base interactions energy: -186.576 where: short stacking energy: -99.113 Base-Backbone interact. energy: -0.646 local terms energy: -147.179109 where: bonds (distance) C4'-P energy: -37.893 bonds (distance) P-C4' energy: -40.583 flat angles C4'-P-C4' energy: -37.464 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -10.122 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: 8 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -220.949231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.949231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.949231 (E_RNA) where: Base-Base interactions energy: -85.224 where: short stacking energy: -82.808 Base-Backbone interact. energy: -1.456 local terms energy: -134.268978 where: bonds (distance) C4'-P energy: -35.415 bonds (distance) P-C4' energy: -36.634 flat angles C4'-P-C4' energy: -35.112 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -4.318 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: 2 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -805.743689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.743689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.743689 (E_RNA) where: Base-Base interactions energy: -557.500 where: short stacking energy: -250.796 Base-Backbone interact. energy: -0.894 local terms energy: -247.349983 where: bonds (distance) C4'-P energy: -41.090 bonds (distance) P-C4' energy: -40.428 flat angles C4'-P-C4' energy: -52.925 flat angles P-C4'-P energy: -36.848 tors. eta vs tors. theta energy: -76.059 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: 2, replica: 3 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -725.930296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.930296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.930296 (E_RNA) where: Base-Base interactions energy: -490.788 where: short stacking energy: -233.905 Base-Backbone interact. energy: -1.025 local terms energy: -234.117139 where: bonds (distance) C4'-P energy: -45.408 bonds (distance) P-C4' energy: -35.159 flat angles C4'-P-C4' energy: -51.306 flat angles P-C4'-P energy: -33.699 tors. eta vs tors. theta energy: -68.545 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: 5 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -720.151902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.151902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.151902 (E_RNA) where: Base-Base interactions energy: -484.762 where: short stacking energy: -229.514 Base-Backbone interact. energy: -1.233 local terms energy: -234.156536 where: bonds (distance) C4'-P energy: -43.288 bonds (distance) P-C4' energy: -43.569 flat angles C4'-P-C4' energy: -53.884 flat angles P-C4'-P energy: -31.730 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: 4, replica: 7 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -663.339593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.339593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.339593 (E_RNA) where: Base-Base interactions energy: -437.605 where: short stacking energy: -199.819 Base-Backbone interact. energy: -0.671 local terms energy: -225.063233 where: bonds (distance) C4'-P energy: -43.592 bonds (distance) P-C4' energy: -44.780 flat angles C4'-P-C4' energy: -44.592 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -65.911 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: 5, replica: 4 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -655.803061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.803061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.803061 (E_RNA) where: Base-Base interactions energy: -438.663 where: short stacking energy: -194.167 Base-Backbone interact. energy: 0.346 local terms energy: -217.485917 where: bonds (distance) C4'-P energy: -36.756 bonds (distance) P-C4' energy: -41.561 flat angles C4'-P-C4' energy: -48.532 flat angles P-C4'-P energy: -33.929 tors. eta vs tors. theta energy: -56.709 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: 10 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -525.534153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.534153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.534153 (E_RNA) where: Base-Base interactions energy: -326.466 where: short stacking energy: -158.781 Base-Backbone interact. energy: -0.160 local terms energy: -198.907288 where: bonds (distance) C4'-P energy: -42.024 bonds (distance) P-C4' energy: -40.501 flat angles C4'-P-C4' energy: -46.104 flat angles P-C4'-P energy: -34.224 tors. eta vs tors. theta energy: -36.054 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: 6 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -486.890685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.890685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.890685 (E_RNA) where: Base-Base interactions energy: -305.839 where: short stacking energy: -150.514 Base-Backbone interact. energy: -2.154 local terms energy: -178.897723 where: bonds (distance) C4'-P energy: -32.316 bonds (distance) P-C4' energy: -46.202 flat angles C4'-P-C4' energy: -41.309 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -33.787 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: 8, replica: 1 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -523.929574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.929574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.929574 (E_RNA) where: Base-Base interactions energy: -325.188 where: short stacking energy: -160.503 Base-Backbone interact. energy: -1.448 local terms energy: -197.293918 where: bonds (distance) C4'-P energy: -38.973 bonds (distance) P-C4' energy: -44.278 flat angles C4'-P-C4' energy: -40.053 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -48.322 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: 9 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -271.615282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.615282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.615282 (E_RNA) where: Base-Base interactions energy: -141.425 where: short stacking energy: -87.794 Base-Backbone interact. energy: 0.455 local terms energy: -130.645347 where: bonds (distance) C4'-P energy: -44.990 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -39.384 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -4.205 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: 8 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -267.435183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.435183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.435183 (E_RNA) where: Base-Base interactions energy: -132.915 where: short stacking energy: -69.460 Base-Backbone interact. energy: -0.931 local terms energy: -133.589706 where: bonds (distance) C4'-P energy: -40.971 bonds (distance) P-C4' energy: -37.737 flat angles C4'-P-C4' energy: -36.976 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: 0.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -794.758520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.758520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.758520 (E_RNA) where: Base-Base interactions energy: -535.819 where: short stacking energy: -241.300 Base-Backbone interact. energy: -1.365 local terms energy: -257.574982 where: bonds (distance) C4'-P energy: -43.665 bonds (distance) P-C4' energy: -49.531 flat angles C4'-P-C4' energy: -51.729 flat angles P-C4'-P energy: -37.069 tors. eta vs tors. theta energy: -75.580 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: 3 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -747.398184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.398184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.398184 (E_RNA) where: Base-Base interactions energy: -507.909 where: short stacking energy: -240.804 Base-Backbone interact. energy: 0.198 local terms energy: -239.686919 where: bonds (distance) C4'-P energy: -35.513 bonds (distance) P-C4' energy: -43.230 flat angles C4'-P-C4' energy: -56.796 flat angles P-C4'-P energy: -35.349 tors. eta vs tors. theta energy: -68.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -727.786849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.786849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.786849 (E_RNA) where: Base-Base interactions energy: -492.364 where: short stacking energy: -245.180 Base-Backbone interact. energy: -1.174 local terms energy: -234.249319 where: bonds (distance) C4'-P energy: -41.741 bonds (distance) P-C4' energy: -43.796 flat angles C4'-P-C4' energy: -47.228 flat angles P-C4'-P energy: -31.795 tors. eta vs tors. theta energy: -69.690 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: 7 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -664.364626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.364626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.364626 (E_RNA) where: Base-Base interactions energy: -447.368 where: short stacking energy: -206.184 Base-Backbone interact. energy: -0.881 local terms energy: -216.116254 where: bonds (distance) C4'-P energy: -28.828 bonds (distance) P-C4' energy: -44.528 flat angles C4'-P-C4' energy: -49.930 flat angles P-C4'-P energy: -32.121 tors. eta vs tors. theta energy: -60.709 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: 5, replica: 4 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -667.635414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.635414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.635414 (E_RNA) where: Base-Base interactions energy: -436.205 where: short stacking energy: -210.787 Base-Backbone interact. energy: -0.459 local terms energy: -230.971327 where: bonds (distance) C4'-P energy: -41.559 bonds (distance) P-C4' energy: -46.041 flat angles C4'-P-C4' energy: -49.221 flat angles P-C4'-P energy: -30.293 tors. eta vs tors. theta energy: -63.858 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: 10 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -528.382915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.382915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.382915 (E_RNA) where: Base-Base interactions energy: -329.237 where: short stacking energy: -167.466 Base-Backbone interact. energy: -1.516 local terms energy: -197.629847 where: bonds (distance) C4'-P energy: -34.713 bonds (distance) P-C4' energy: -42.437 flat angles C4'-P-C4' energy: -45.318 flat angles P-C4'-P energy: -33.570 tors. eta vs tors. theta energy: -41.592 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: 7, replica: 1 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -527.422776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.422776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.422776 (E_RNA) where: Base-Base interactions energy: -344.916 where: short stacking energy: -180.054 Base-Backbone interact. energy: 0.376 local terms energy: -182.883117 where: bonds (distance) C4'-P energy: -41.460 bonds (distance) P-C4' energy: -39.940 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -45.918 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: 6 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -461.929555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.929555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.929555 (E_RNA) where: Base-Base interactions energy: -289.719 where: short stacking energy: -138.453 Base-Backbone interact. energy: -1.363 local terms energy: -170.847318 where: bonds (distance) C4'-P energy: -33.027 bonds (distance) P-C4' energy: -43.124 flat angles C4'-P-C4' energy: -47.335 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -29.569 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: 8 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -290.477485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.477485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.477485 (E_RNA) where: Base-Base interactions energy: -145.961 where: short stacking energy: -97.558 Base-Backbone interact. energy: -0.147 local terms energy: -144.369866 where: bonds (distance) C4'-P energy: -36.880 bonds (distance) P-C4' energy: -45.976 flat angles C4'-P-C4' energy: -38.083 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -9.704 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: 9 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -279.550912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.550912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.550912 (E_RNA) where: Base-Base interactions energy: -136.571 where: short stacking energy: -86.486 Base-Backbone interact. energy: -0.810 local terms energy: -142.170369 where: bonds (distance) C4'-P energy: -32.582 bonds (distance) P-C4' energy: -49.105 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -5.296 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: 2 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -797.845029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.845029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.845029 (E_RNA) where: Base-Base interactions energy: -543.928 where: short stacking energy: -253.665 Base-Backbone interact. energy: -0.626 local terms energy: -253.291231 where: bonds (distance) C4'-P energy: -40.385 bonds (distance) P-C4' energy: -46.810 flat angles C4'-P-C4' energy: -52.928 flat angles P-C4'-P energy: -37.762 tors. eta vs tors. theta energy: -75.406 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: 2, replica: 3 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -758.556460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.556460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.556460 (E_RNA) where: Base-Base interactions energy: -513.085 where: short stacking energy: -249.954 Base-Backbone interact. energy: -1.346 local terms energy: -244.125841 where: bonds (distance) C4'-P energy: -39.691 bonds (distance) P-C4' energy: -42.410 flat angles C4'-P-C4' energy: -52.280 flat angles P-C4'-P energy: -34.289 tors. eta vs tors. theta energy: -75.457 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: 3, replica: 5 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -714.728155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.728155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.728155 (E_RNA) where: Base-Base interactions energy: -474.116 where: short stacking energy: -221.421 Base-Backbone interact. energy: -1.175 local terms energy: -239.437792 where: bonds (distance) C4'-P energy: -49.915 bonds (distance) P-C4' energy: -41.601 flat angles C4'-P-C4' energy: -51.960 flat angles P-C4'-P energy: -33.969 tors. eta vs tors. theta energy: -61.992 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: 4, replica: 4 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -701.550950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.550950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.550950 (E_RNA) where: Base-Base interactions energy: -470.111 where: short stacking energy: -216.607 Base-Backbone interact. energy: -0.339 local terms energy: -231.100401 where: bonds (distance) C4'-P energy: -39.014 bonds (distance) P-C4' energy: -41.565 flat angles C4'-P-C4' energy: -51.094 flat angles P-C4'-P energy: -40.167 tors. eta vs tors. theta energy: -59.261 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: 5, replica: 7 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -648.557334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.557334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.557334 (E_RNA) where: Base-Base interactions energy: -440.189 where: short stacking energy: -208.983 Base-Backbone interact. energy: -0.868 local terms energy: -207.501039 where: bonds (distance) C4'-P energy: -40.050 bonds (distance) P-C4' energy: -38.081 flat angles C4'-P-C4' energy: -38.843 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -65.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -506.155783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.155783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.155783 (E_RNA) where: Base-Base interactions energy: -327.614 where: short stacking energy: -160.494 Base-Backbone interact. energy: -0.100 local terms energy: -178.442613 where: bonds (distance) C4'-P energy: -39.785 bonds (distance) P-C4' energy: -40.958 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -40.805 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: 1 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -512.362050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.362050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.362050 (E_RNA) where: Base-Base interactions energy: -327.703 where: short stacking energy: -159.566 Base-Backbone interact. energy: -0.225 local terms energy: -184.433939 where: bonds (distance) C4'-P energy: -39.636 bonds (distance) P-C4' energy: -46.347 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -43.041 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: 6 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -469.150785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.150785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.150785 (E_RNA) where: Base-Base interactions energy: -286.253 where: short stacking energy: -132.053 Base-Backbone interact. energy: 3.256 local terms energy: -186.153301 where: bonds (distance) C4'-P energy: -34.669 bonds (distance) P-C4' energy: -37.669 flat angles C4'-P-C4' energy: -46.389 flat angles P-C4'-P energy: -33.695 tors. eta vs tors. theta energy: -33.732 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: 9, replica: 8 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -286.068550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.068550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.068550 (E_RNA) where: Base-Base interactions energy: -143.871 where: short stacking energy: -78.004 Base-Backbone interact. energy: -0.118 local terms energy: -142.079133 where: bonds (distance) C4'-P energy: -38.012 bonds (distance) P-C4' energy: -45.864 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -8.189 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: 9 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -258.240219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.240219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.240219 (E_RNA) where: Base-Base interactions energy: -138.677 where: short stacking energy: -86.752 Base-Backbone interact. energy: 0.461 local terms energy: -120.024488 where: bonds (distance) C4'-P energy: -45.467 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -3.764 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: 1, replica: 2 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -807.650935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.650935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.650935 (E_RNA) where: Base-Base interactions energy: -551.666 where: short stacking energy: -247.672 Base-Backbone interact. energy: -0.684 local terms energy: -255.300396 where: bonds (distance) C4'-P energy: -44.632 bonds (distance) P-C4' energy: -45.734 flat angles C4'-P-C4' energy: -51.510 flat angles P-C4'-P energy: -37.221 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: 2, replica: 3 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -760.041088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.041088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.041088 (E_RNA) where: Base-Base interactions energy: -511.782 where: short stacking energy: -253.125 Base-Backbone interact. energy: -0.401 local terms energy: -247.858044 where: bonds (distance) C4'-P energy: -46.490 bonds (distance) P-C4' energy: -48.999 flat angles C4'-P-C4' energy: -47.492 flat angles P-C4'-P energy: -30.754 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: 3, replica: 5 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -725.294176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.294176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.294176 (E_RNA) where: Base-Base interactions energy: -487.061 where: short stacking energy: -231.530 Base-Backbone interact. energy: -0.410 local terms energy: -237.822843 where: bonds (distance) C4'-P energy: -46.836 bonds (distance) P-C4' energy: -41.248 flat angles C4'-P-C4' energy: -49.318 flat angles P-C4'-P energy: -29.303 tors. eta vs tors. theta energy: -71.118 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: 4 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -683.042715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.042715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.042715 (E_RNA) where: Base-Base interactions energy: -465.279 where: short stacking energy: -213.189 Base-Backbone interact. energy: 0.392 local terms energy: -218.155426 where: bonds (distance) C4'-P energy: -44.290 bonds (distance) P-C4' energy: -43.994 flat angles C4'-P-C4' energy: -44.616 flat angles P-C4'-P energy: -29.158 tors. eta vs tors. theta energy: -56.098 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: 5, replica: 7 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -614.210524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.210524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.210524 (E_RNA) where: Base-Base interactions energy: -402.866 where: short stacking energy: -195.963 Base-Backbone interact. energy: -0.201 local terms energy: -211.143927 where: bonds (distance) C4'-P energy: -40.668 bonds (distance) P-C4' energy: -45.791 flat angles C4'-P-C4' energy: -44.349 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -59.892 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: 6, replica: 10 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -529.007349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.007349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.007349 (E_RNA) where: Base-Base interactions energy: -342.360 where: short stacking energy: -169.015 Base-Backbone interact. energy: -2.629 local terms energy: -184.017767 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -41.253 flat angles C4'-P-C4' energy: -44.797 flat angles P-C4'-P energy: -29.232 tors. eta vs tors. theta energy: -41.473 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: 7, replica: 1 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -511.499094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.499094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.499094 (E_RNA) where: Base-Base interactions energy: -333.543 where: short stacking energy: -169.513 Base-Backbone interact. energy: -0.936 local terms energy: -177.019662 where: bonds (distance) C4'-P energy: -41.237 bonds (distance) P-C4' energy: -33.253 flat angles C4'-P-C4' energy: -45.371 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -37.468 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: 8, replica: 6 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -476.649853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.649853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.649853 (E_RNA) where: Base-Base interactions energy: -296.455 where: short stacking energy: -145.318 Base-Backbone interact. energy: -1.344 local terms energy: -178.851108 where: bonds (distance) C4'-P energy: -35.585 bonds (distance) P-C4' energy: -34.779 flat angles C4'-P-C4' energy: -43.468 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -38.259 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: 9, replica: 9 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -280.194699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.194699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.194699 (E_RNA) where: Base-Base interactions energy: -147.946 where: short stacking energy: -73.328 Base-Backbone interact. energy: -1.598 local terms energy: -130.650524 where: bonds (distance) C4'-P energy: -33.862 bonds (distance) P-C4' energy: -44.256 flat angles C4'-P-C4' energy: -36.857 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -1.760 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: 10, replica: 8 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -282.092941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.092941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.092941 (E_RNA) where: Base-Base interactions energy: -152.236 where: short stacking energy: -86.138 Base-Backbone interact. energy: 0.599 local terms energy: -130.455741 where: bonds (distance) C4'-P energy: -35.620 bonds (distance) P-C4' energy: -39.070 flat angles C4'-P-C4' energy: -36.591 flat angles P-C4'-P energy: -23.408 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: 1, replica: 2 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -808.477231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.477231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.477231 (E_RNA) where: Base-Base interactions energy: -540.858 where: short stacking energy: -252.356 Base-Backbone interact. energy: -1.389 local terms energy: -266.230387 where: bonds (distance) C4'-P energy: -45.590 bonds (distance) P-C4' energy: -51.460 flat angles C4'-P-C4' energy: -57.625 flat angles P-C4'-P energy: -32.919 tors. eta vs tors. theta energy: -78.636 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: 5 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -747.977519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.977519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.977519 (E_RNA) where: Base-Base interactions energy: -510.510 where: short stacking energy: -236.098 Base-Backbone interact. energy: -0.353 local terms energy: -237.114799 where: bonds (distance) C4'-P energy: -45.101 bonds (distance) P-C4' energy: -45.338 flat angles C4'-P-C4' energy: -50.297 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -69.770 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: 3 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -716.906921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.906921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.906921 (E_RNA) where: Base-Base interactions energy: -493.417 where: short stacking energy: -223.220 Base-Backbone interact. energy: -0.660 local terms energy: -222.830026 where: bonds (distance) C4'-P energy: -32.422 bonds (distance) P-C4' energy: -44.204 flat angles C4'-P-C4' energy: -41.370 flat angles P-C4'-P energy: -36.222 tors. eta vs tors. theta energy: -68.613 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: 4 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -696.215610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.215610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.215610 (E_RNA) where: Base-Base interactions energy: -484.749 where: short stacking energy: -199.301 Base-Backbone interact. energy: 0.565 local terms energy: -212.031111 where: bonds (distance) C4'-P energy: -41.783 bonds (distance) P-C4' energy: -40.323 flat angles C4'-P-C4' energy: -45.266 flat angles P-C4'-P energy: -33.695 tors. eta vs tors. theta energy: -50.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -634.042556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.042556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.042556 (E_RNA) where: Base-Base interactions energy: -417.369 where: short stacking energy: -202.159 Base-Backbone interact. energy: 0.371 local terms energy: -217.044012 where: bonds (distance) C4'-P energy: -38.850 bonds (distance) P-C4' energy: -47.296 flat angles C4'-P-C4' energy: -47.166 flat angles P-C4'-P energy: -29.175 tors. eta vs tors. theta energy: -54.558 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: 6, replica: 1 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -536.240259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.240259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.240259 (E_RNA) where: Base-Base interactions energy: -351.421 where: short stacking energy: -169.531 Base-Backbone interact. energy: 1.617 local terms energy: -186.436101 where: bonds (distance) C4'-P energy: -31.855 bonds (distance) P-C4' energy: -42.895 flat angles C4'-P-C4' energy: -37.941 flat angles P-C4'-P energy: -29.529 tors. eta vs tors. theta energy: -44.216 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: 10 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -520.949490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.949490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.949490 (E_RNA) where: Base-Base interactions energy: -321.969 where: short stacking energy: -164.646 Base-Backbone interact. energy: 0.442 local terms energy: -199.422196 where: bonds (distance) C4'-P energy: -37.578 bonds (distance) P-C4' energy: -39.840 flat angles C4'-P-C4' energy: -46.443 flat angles P-C4'-P energy: -29.146 tors. eta vs tors. theta energy: -46.416 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: 8, replica: 6 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -466.212874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.212874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.212874 (E_RNA) where: Base-Base interactions energy: -290.974 where: short stacking energy: -136.182 Base-Backbone interact. energy: 0.082 local terms energy: -175.321353 where: bonds (distance) C4'-P energy: -32.986 bonds (distance) P-C4' energy: -39.609 flat angles C4'-P-C4' energy: -40.867 flat angles P-C4'-P energy: -27.848 tors. eta vs tors. theta energy: -34.010 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: 9 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -312.766050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.766050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.766050 (E_RNA) where: Base-Base interactions energy: -178.683 where: short stacking energy: -86.197 Base-Backbone interact. energy: -0.108 local terms energy: -133.975893 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -40.497 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -7.965 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: 10, replica: 8 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -212.752362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.752362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.752362 (E_RNA) where: Base-Base interactions energy: -73.449 where: short stacking energy: -51.115 Base-Backbone interact. energy: 1.575 local terms energy: -140.878553 where: bonds (distance) C4'-P energy: -44.295 bonds (distance) P-C4' energy: -37.841 flat angles C4'-P-C4' energy: -40.931 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: 8.201 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: 2 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -793.467488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.467488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.467488 (E_RNA) where: Base-Base interactions energy: -532.666 where: short stacking energy: -249.127 Base-Backbone interact. energy: -0.764 local terms energy: -260.037200 where: bonds (distance) C4'-P energy: -47.470 bonds (distance) P-C4' energy: -53.105 flat angles C4'-P-C4' energy: -49.026 flat angles P-C4'-P energy: -32.104 tors. eta vs tors. theta energy: -78.332 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: 2, replica: 5 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -755.149898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.149898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.149898 (E_RNA) where: Base-Base interactions energy: -506.878 where: short stacking energy: -232.789 Base-Backbone interact. energy: -1.356 local terms energy: -246.916494 where: bonds (distance) C4'-P energy: -40.345 bonds (distance) P-C4' energy: -49.338 flat angles C4'-P-C4' energy: -51.304 flat angles P-C4'-P energy: -38.529 tors. eta vs tors. theta energy: -67.401 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: 4 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -709.320070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.320070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.320070 (E_RNA) where: Base-Base interactions energy: -478.404 where: short stacking energy: -223.859 Base-Backbone interact. energy: -0.760 local terms energy: -230.155397 where: bonds (distance) C4'-P energy: -40.557 bonds (distance) P-C4' energy: -45.965 flat angles C4'-P-C4' energy: -46.145 flat angles P-C4'-P energy: -35.794 tors. eta vs tors. theta energy: -61.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -727.364120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.364120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.364120 (E_RNA) where: Base-Base interactions energy: -484.231 where: short stacking energy: -245.701 Base-Backbone interact. energy: -1.051 local terms energy: -242.082693 where: bonds (distance) C4'-P energy: -42.120 bonds (distance) P-C4' energy: -37.958 flat angles C4'-P-C4' energy: -50.720 flat angles P-C4'-P energy: -38.181 tors. eta vs tors. theta energy: -73.104 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: 5, replica: 7 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -637.303023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.303023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.303023 (E_RNA) where: Base-Base interactions energy: -429.638 where: short stacking energy: -196.387 Base-Backbone interact. energy: -1.128 local terms energy: -206.536259 where: bonds (distance) C4'-P energy: -40.442 bonds (distance) P-C4' energy: -41.883 flat angles C4'-P-C4' energy: -37.206 flat angles P-C4'-P energy: -29.911 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: 6, replica: 1 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -535.699689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.699689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.699689 (E_RNA) where: Base-Base interactions energy: -341.279 where: short stacking energy: -179.606 Base-Backbone interact. energy: -0.367 local terms energy: -194.054291 where: bonds (distance) C4'-P energy: -34.369 bonds (distance) P-C4' energy: -44.975 flat angles C4'-P-C4' energy: -37.323 flat angles P-C4'-P energy: -32.165 tors. eta vs tors. theta energy: -45.222 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: 6 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -488.347022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.347022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.347022 (E_RNA) where: Base-Base interactions energy: -308.406 where: short stacking energy: -169.456 Base-Backbone interact. energy: -0.230 local terms energy: -179.711551 where: bonds (distance) C4'-P energy: -37.800 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -33.845 tors. eta vs tors. theta energy: -45.176 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: 8, replica: 10 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -442.180938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.180938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.180938 (E_RNA) where: Base-Base interactions energy: -268.964 where: short stacking energy: -132.933 Base-Backbone interact. energy: 2.703 local terms energy: -175.919873 where: bonds (distance) C4'-P energy: -29.565 bonds (distance) P-C4' energy: -41.797 flat angles C4'-P-C4' energy: -43.043 flat angles P-C4'-P energy: -32.828 tors. eta vs tors. theta energy: -28.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -308.196445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.196445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.196445 (E_RNA) where: Base-Base interactions energy: -172.951 where: short stacking energy: -106.309 Base-Backbone interact. energy: 1.430 local terms energy: -136.675280 where: bonds (distance) C4'-P energy: -30.074 bonds (distance) P-C4' energy: -45.429 flat angles C4'-P-C4' energy: -36.958 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -11.007 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: 10, replica: 8 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -222.245656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.245656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.245656 (E_RNA) where: Base-Base interactions energy: -105.773 where: short stacking energy: -65.852 Base-Backbone interact. energy: -2.296 local terms energy: -114.176340 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -44.225 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: 3.753 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: 2 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -802.697502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.697502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.697502 (E_RNA) where: Base-Base interactions energy: -548.547 where: short stacking energy: -261.642 Base-Backbone interact. energy: -0.293 local terms energy: -253.857615 where: bonds (distance) C4'-P energy: -45.065 bonds (distance) P-C4' energy: -48.987 flat angles C4'-P-C4' energy: -48.333 flat angles P-C4'-P energy: -35.467 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: 2, replica: 5 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -747.116404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.116404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.116404 (E_RNA) where: Base-Base interactions energy: -509.948 where: short stacking energy: -240.489 Base-Backbone interact. energy: -1.299 local terms energy: -235.869668 where: bonds (distance) C4'-P energy: -44.543 bonds (distance) P-C4' energy: -45.148 flat angles C4'-P-C4' energy: -50.250 flat angles P-C4'-P energy: -28.508 tors. eta vs tors. theta energy: -67.421 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: 4 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -699.035587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.035587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.035587 (E_RNA) where: Base-Base interactions energy: -468.599 where: short stacking energy: -209.834 Base-Backbone interact. energy: 0.484 local terms energy: -230.921136 where: bonds (distance) C4'-P energy: -39.430 bonds (distance) P-C4' energy: -47.453 flat angles C4'-P-C4' energy: -48.456 flat angles P-C4'-P energy: -35.049 tors. eta vs tors. theta energy: -60.533 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: 4, replica: 3 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -692.427795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.427795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.427795 (E_RNA) where: Base-Base interactions energy: -472.194 where: short stacking energy: -251.299 Base-Backbone interact. energy: -0.972 local terms energy: -219.261242 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -37.054 flat angles C4'-P-C4' energy: -55.261 flat angles P-C4'-P energy: -30.202 tors. eta vs tors. theta energy: -72.229 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: 7 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -673.899111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.899111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.899111 (E_RNA) where: Base-Base interactions energy: -449.006 where: short stacking energy: -221.285 Base-Backbone interact. energy: -0.448 local terms energy: -224.445055 where: bonds (distance) C4'-P energy: -39.548 bonds (distance) P-C4' energy: -50.032 flat angles C4'-P-C4' energy: -39.026 flat angles P-C4'-P energy: -33.325 tors. eta vs tors. theta energy: -62.514 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: 6, replica: 6 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -509.390873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.390873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.390873 (E_RNA) where: Base-Base interactions energy: -317.925 where: short stacking energy: -157.702 Base-Backbone interact. energy: 1.153 local terms energy: -192.618858 where: bonds (distance) C4'-P energy: -39.362 bonds (distance) P-C4' energy: -37.826 flat angles C4'-P-C4' energy: -49.887 flat angles P-C4'-P energy: -29.042 tors. eta vs tors. theta energy: -36.502 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: 1 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -501.818320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.818320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.818320 (E_RNA) where: Base-Base interactions energy: -301.343 where: short stacking energy: -155.841 Base-Backbone interact. energy: 1.628 local terms energy: -202.103913 where: bonds (distance) C4'-P energy: -39.632 bonds (distance) P-C4' energy: -37.883 flat angles C4'-P-C4' energy: -49.200 flat angles P-C4'-P energy: -38.253 tors. eta vs tors. theta energy: -37.136 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: 8, replica: 10 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -443.358441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.358441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.358441 (E_RNA) where: Base-Base interactions energy: -264.518 where: short stacking energy: -126.826 Base-Backbone interact. energy: -0.680 local terms energy: -178.161018 where: bonds (distance) C4'-P energy: -33.748 bonds (distance) P-C4' energy: -47.437 flat angles C4'-P-C4' energy: -40.212 flat angles P-C4'-P energy: -29.443 tors. eta vs tors. theta energy: -27.321 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: 9 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -295.829054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.829054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.829054 (E_RNA) where: Base-Base interactions energy: -148.580 where: short stacking energy: -78.036 Base-Backbone interact. energy: -0.430 local terms energy: -146.818438 where: bonds (distance) C4'-P energy: -35.779 bonds (distance) P-C4' energy: -44.110 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -9.270 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: 417 Temperature: 1.350000 Total energy: -219.302244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.302244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.302244 (E_RNA) where: Base-Base interactions energy: -92.262 where: short stacking energy: -67.032 Base-Backbone interact. energy: 4.372 local terms energy: -131.411821 where: bonds (distance) C4'-P energy: -32.759 bonds (distance) P-C4' energy: -45.431 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: 0.301 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: 418 Temperature: 0.900000 Total energy: -747.172161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.172161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.172161 (E_RNA) where: Base-Base interactions energy: -510.384 where: short stacking energy: -239.566 Base-Backbone interact. energy: -1.485 local terms energy: -235.303434 where: bonds (distance) C4'-P energy: -43.464 bonds (distance) P-C4' energy: -40.582 flat angles C4'-P-C4' energy: -52.198 flat angles P-C4'-P energy: -35.864 tors. eta vs tors. theta energy: -63.196 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: 2, replica: 2 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -786.660504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.660504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.660504 (E_RNA) where: Base-Base interactions energy: -532.442 where: short stacking energy: -253.031 Base-Backbone interact. energy: -1.008 local terms energy: -253.210327 where: bonds (distance) C4'-P energy: -45.901 bonds (distance) P-C4' energy: -50.013 flat angles C4'-P-C4' energy: -49.170 flat angles P-C4'-P energy: -30.652 tors. eta vs tors. theta energy: -77.473 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: 3, replica: 3 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -717.533366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.533366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.533366 (E_RNA) where: Base-Base interactions energy: -478.477 where: short stacking energy: -234.414 Base-Backbone interact. energy: -1.718 local terms energy: -237.338820 where: bonds (distance) C4'-P energy: -37.198 bonds (distance) P-C4' energy: -44.451 flat angles C4'-P-C4' energy: -50.699 flat angles P-C4'-P energy: -34.871 tors. eta vs tors. theta energy: -70.119 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: 4 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -683.143499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.143499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.143499 (E_RNA) where: Base-Base interactions energy: -461.671 where: short stacking energy: -211.188 Base-Backbone interact. energy: -0.150 local terms energy: -221.322635 where: bonds (distance) C4'-P energy: -42.512 bonds (distance) P-C4' energy: -42.995 flat angles C4'-P-C4' energy: -49.526 flat angles P-C4'-P energy: -29.882 tors. eta vs tors. theta energy: -56.407 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: 5, replica: 7 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -653.446884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.446884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.446884 (E_RNA) where: Base-Base interactions energy: -434.049 where: short stacking energy: -202.469 Base-Backbone interact. energy: -1.413 local terms energy: -217.984748 where: bonds (distance) C4'-P energy: -42.413 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -52.021 flat angles P-C4'-P energy: -33.655 tors. eta vs tors. theta energy: -60.620 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: 6, replica: 6 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -502.169131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.169131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.169131 (E_RNA) where: Base-Base interactions energy: -326.873 where: short stacking energy: -162.935 Base-Backbone interact. energy: -0.362 local terms energy: -174.934427 where: bonds (distance) C4'-P energy: -35.643 bonds (distance) P-C4' energy: -39.890 flat angles C4'-P-C4' energy: -41.987 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -35.884 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: 1 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -493.640012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.640012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.640012 (E_RNA) where: Base-Base interactions energy: -314.978 where: short stacking energy: -144.013 Base-Backbone interact. energy: -1.122 local terms energy: -177.539787 where: bonds (distance) C4'-P energy: -37.559 bonds (distance) P-C4' energy: -41.236 flat angles C4'-P-C4' energy: -41.325 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -30.383 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: 10 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -434.796198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.796198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.796198 (E_RNA) where: Base-Base interactions energy: -277.973 where: short stacking energy: -132.182 Base-Backbone interact. energy: -0.376 local terms energy: -156.446805 where: bonds (distance) C4'-P energy: -31.027 bonds (distance) P-C4' energy: -33.549 flat angles C4'-P-C4' energy: -42.572 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -26.001 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: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -298.381921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.381921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.381921 (E_RNA) where: Base-Base interactions energy: -157.969 where: short stacking energy: -83.867 Base-Backbone interact. energy: 1.509 local terms energy: -141.921593 where: bonds (distance) C4'-P energy: -36.296 bonds (distance) P-C4' energy: -37.139 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -9.695 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: 10, replica: 8 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -228.427095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.427095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.427095 (E_RNA) where: Base-Base interactions energy: -70.597 where: short stacking energy: -69.055 Base-Backbone interact. energy: -0.586 local terms energy: -157.244001 where: bonds (distance) C4'-P energy: -42.843 bonds (distance) P-C4' energy: -48.536 flat angles C4'-P-C4' energy: -35.628 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -13.137 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: 1, replica: 5 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -755.100019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.100019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.100019 (E_RNA) where: Base-Base interactions energy: -506.418 where: short stacking energy: -237.289 Base-Backbone interact. energy: -0.859 local terms energy: -247.823112 where: bonds (distance) C4'-P energy: -47.798 bonds (distance) P-C4' energy: -44.826 flat angles C4'-P-C4' energy: -47.821 flat angles P-C4'-P energy: -40.434 tors. eta vs tors. theta energy: -66.944 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: 2, replica: 2 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -784.482337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.482337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.482337 (E_RNA) where: Base-Base interactions energy: -529.906 where: short stacking energy: -252.426 Base-Backbone interact. energy: -1.938 local terms energy: -252.637784 where: bonds (distance) C4'-P energy: -43.197 bonds (distance) P-C4' energy: -40.287 flat angles C4'-P-C4' energy: -50.553 flat angles P-C4'-P energy: -39.599 tors. eta vs tors. theta energy: -79.002 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: 3, replica: 3 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -731.430272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.430272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.430272 (E_RNA) where: Base-Base interactions energy: -480.818 where: short stacking energy: -231.729 Base-Backbone interact. energy: -0.302 local terms energy: -250.310123 where: bonds (distance) C4'-P energy: -46.152 bonds (distance) P-C4' energy: -44.949 flat angles C4'-P-C4' energy: -51.722 flat angles P-C4'-P energy: -36.628 tors. eta vs tors. theta energy: -70.860 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: 4 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -675.462625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.462625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.462625 (E_RNA) where: Base-Base interactions energy: -464.571 where: short stacking energy: -217.702 Base-Backbone interact. energy: -1.114 local terms energy: -209.778158 where: bonds (distance) C4'-P energy: -39.247 bonds (distance) P-C4' energy: -40.337 flat angles C4'-P-C4' energy: -42.564 flat angles P-C4'-P energy: -38.611 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: 5, replica: 7 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -653.784399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.784399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.784399 (E_RNA) where: Base-Base interactions energy: -440.964 where: short stacking energy: -193.683 Base-Backbone interact. energy: -0.255 local terms energy: -212.565264 where: bonds (distance) C4'-P energy: -32.927 bonds (distance) P-C4' energy: -35.893 flat angles C4'-P-C4' energy: -45.497 flat angles P-C4'-P energy: -37.517 tors. eta vs tors. theta energy: -60.732 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: 6, replica: 1 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -507.619496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.619496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.619496 (E_RNA) where: Base-Base interactions energy: -325.894 where: short stacking energy: -174.657 Base-Backbone interact. energy: -1.286 local terms energy: -180.439539 where: bonds (distance) C4'-P energy: -42.338 bonds (distance) P-C4' energy: -33.313 flat angles C4'-P-C4' energy: -43.193 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -36.725 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: 7, replica: 6 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -507.714864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.714864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.714864 (E_RNA) where: Base-Base interactions energy: -312.620 where: short stacking energy: -166.250 Base-Backbone interact. energy: -0.407 local terms energy: -194.687409 where: bonds (distance) C4'-P energy: -42.618 bonds (distance) P-C4' energy: -45.349 flat angles C4'-P-C4' energy: -41.165 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -43.412 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: 8, replica: 10 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -440.678077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.678077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.678077 (E_RNA) where: Base-Base interactions energy: -260.426 where: short stacking energy: -118.098 Base-Backbone interact. energy: -1.328 local terms energy: -178.924291 where: bonds (distance) C4'-P energy: -32.008 bonds (distance) P-C4' energy: -43.100 flat angles C4'-P-C4' energy: -43.986 flat angles P-C4'-P energy: -31.447 tors. eta vs tors. theta energy: -28.383 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: 9 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -323.964788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.964788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.964788 (E_RNA) where: Base-Base interactions energy: -175.561 where: short stacking energy: -102.878 Base-Backbone interact. energy: -1.654 local terms energy: -146.750173 where: bonds (distance) C4'-P energy: -37.514 bonds (distance) P-C4' energy: -51.355 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -8.265 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: 8 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -242.443273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.443273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.443273 (E_RNA) where: Base-Base interactions energy: -121.567 where: short stacking energy: -67.735 Base-Backbone interact. energy: -0.615 local terms energy: -120.261594 where: bonds (distance) C4'-P energy: -42.126 bonds (distance) P-C4' energy: -34.298 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: 5.230 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: 2 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -799.268759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.268759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.268759 (E_RNA) where: Base-Base interactions energy: -554.615 where: short stacking energy: -255.263 Base-Backbone interact. energy: -0.527 local terms energy: -244.126570 where: bonds (distance) C4'-P energy: -39.872 bonds (distance) P-C4' energy: -47.634 flat angles C4'-P-C4' energy: -49.090 flat angles P-C4'-P energy: -33.274 tors. eta vs tors. theta energy: -74.256 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: 5 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -733.219224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.219224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.219224 (E_RNA) where: Base-Base interactions energy: -499.438 where: short stacking energy: -219.069 Base-Backbone interact. energy: -2.219 local terms energy: -231.561982 where: bonds (distance) C4'-P energy: -38.931 bonds (distance) P-C4' energy: -46.500 flat angles C4'-P-C4' energy: -48.266 flat angles P-C4'-P energy: -35.094 tors. eta vs tors. theta energy: -62.771 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: 3, replica: 3 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -711.323717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.323717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.323717 (E_RNA) where: Base-Base interactions energy: -474.140 where: short stacking energy: -235.092 Base-Backbone interact. energy: -2.513 local terms energy: -234.670051 where: bonds (distance) C4'-P energy: -40.643 bonds (distance) P-C4' energy: -36.396 flat angles C4'-P-C4' energy: -50.610 flat angles P-C4'-P energy: -38.879 tors. eta vs tors. theta energy: -68.142 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: 4 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -669.564489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.564489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.564489 (E_RNA) where: Base-Base interactions energy: -441.030 where: short stacking energy: -209.057 Base-Backbone interact. energy: -0.779 local terms energy: -227.755055 where: bonds (distance) C4'-P energy: -41.683 bonds (distance) P-C4' energy: -45.770 flat angles C4'-P-C4' energy: -45.130 flat angles P-C4'-P energy: -28.785 tors. eta vs tors. theta energy: -66.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -672.650084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.650084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.650084 (E_RNA) where: Base-Base interactions energy: -437.157 where: short stacking energy: -213.103 Base-Backbone interact. energy: -0.776 local terms energy: -234.717537 where: bonds (distance) C4'-P energy: -44.873 bonds (distance) P-C4' energy: -48.284 flat angles C4'-P-C4' energy: -44.005 flat angles P-C4'-P energy: -32.530 tors. eta vs tors. theta energy: -65.025 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: 6, replica: 1 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -486.896787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.896787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.896787 (E_RNA) where: Base-Base interactions energy: -304.658 where: short stacking energy: -152.682 Base-Backbone interact. energy: -0.509 local terms energy: -181.729731 where: bonds (distance) C4'-P energy: -50.854 bonds (distance) P-C4' energy: -50.633 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -28.706 tors. eta vs tors. theta energy: -30.735 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: 6 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -490.506699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.506699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.506699 (E_RNA) where: Base-Base interactions energy: -311.748 where: short stacking energy: -158.877 Base-Backbone interact. energy: -0.296 local terms energy: -178.463259 where: bonds (distance) C4'-P energy: -32.187 bonds (distance) P-C4' energy: -39.683 flat angles C4'-P-C4' energy: -46.269 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -40.724 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: 10 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -494.128579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.128579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.128579 (E_RNA) where: Base-Base interactions energy: -337.181 where: short stacking energy: -126.399 Base-Backbone interact. energy: 4.683 local terms energy: -161.631042 where: bonds (distance) C4'-P energy: -30.158 bonds (distance) P-C4' energy: -36.634 flat angles C4'-P-C4' energy: -37.842 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -32.834 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: 8 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -261.972376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.972376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.972376 (E_RNA) where: Base-Base interactions energy: -134.667 where: short stacking energy: -85.243 Base-Backbone interact. energy: -0.672 local terms energy: -126.633026 where: bonds (distance) C4'-P energy: -31.229 bonds (distance) P-C4' energy: -41.353 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -3.451 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: 10, replica: 9 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -289.184921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.184921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.184921 (E_RNA) where: Base-Base interactions energy: -157.812 where: short stacking energy: -91.374 Base-Backbone interact. energy: -1.067 local terms energy: -130.305530 where: bonds (distance) C4'-P energy: -44.054 bonds (distance) P-C4' energy: -40.823 flat angles C4'-P-C4' energy: -36.222 flat angles P-C4'-P energy: 2.267 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: 1, replica: 2 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -796.442211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.442211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.442211 (E_RNA) where: Base-Base interactions energy: -545.822 where: short stacking energy: -260.006 Base-Backbone interact. energy: -1.535 local terms energy: -249.085209 where: bonds (distance) C4'-P energy: -42.376 bonds (distance) P-C4' energy: -41.276 flat angles C4'-P-C4' energy: -52.849 flat angles P-C4'-P energy: -36.610 tors. eta vs tors. theta energy: -75.974 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: 3 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -738.525745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.525745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.525745 (E_RNA) where: Base-Base interactions energy: -496.846 where: short stacking energy: -245.846 Base-Backbone interact. energy: -1.486 local terms energy: -240.193074 where: bonds (distance) C4'-P energy: -43.294 bonds (distance) P-C4' energy: -36.794 flat angles C4'-P-C4' energy: -54.802 flat angles P-C4'-P energy: -31.089 tors. eta vs tors. theta energy: -74.215 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: 3, replica: 5 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -725.843773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.843773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.843773 (E_RNA) where: Base-Base interactions energy: -498.883 where: short stacking energy: -232.418 Base-Backbone interact. energy: -0.820 local terms energy: -226.140753 where: bonds (distance) C4'-P energy: -39.796 bonds (distance) P-C4' energy: -48.041 flat angles C4'-P-C4' energy: -48.789 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -66.065 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: 4, replica: 7 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -696.621254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.621254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.621254 (E_RNA) where: Base-Base interactions energy: -466.597 where: short stacking energy: -228.313 Base-Backbone interact. energy: -0.486 local terms energy: -229.538449 where: bonds (distance) C4'-P energy: -40.688 bonds (distance) P-C4' energy: -41.637 flat angles C4'-P-C4' energy: -50.764 flat angles P-C4'-P energy: -29.136 tors. eta vs tors. theta energy: -67.314 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: 5, replica: 4 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -656.864874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.864874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.864874 (E_RNA) where: Base-Base interactions energy: -444.594 where: short stacking energy: -221.258 Base-Backbone interact. energy: 1.205 local terms energy: -213.475745 where: bonds (distance) C4'-P energy: -42.196 bonds (distance) P-C4' energy: -38.324 flat angles C4'-P-C4' energy: -48.617 flat angles P-C4'-P energy: -28.955 tors. eta vs tors. theta energy: -55.384 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: 6, replica: 6 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -525.103965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.103965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.103965 (E_RNA) where: Base-Base interactions energy: -341.550 where: short stacking energy: -177.067 Base-Backbone interact. energy: -1.052 local terms energy: -182.502253 where: bonds (distance) C4'-P energy: -38.702 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -43.630 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -45.222 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: 1 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -456.047460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.047460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.047460 (E_RNA) where: Base-Base interactions energy: -287.023 where: short stacking energy: -133.049 Base-Backbone interact. energy: -0.787 local terms energy: -168.237397 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -41.374 flat angles C4'-P-C4' energy: -49.218 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -32.313 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: 10 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -441.230737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.230737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.230737 (E_RNA) where: Base-Base interactions energy: -277.288 where: short stacking energy: -131.401 Base-Backbone interact. energy: -0.872 local terms energy: -163.071280 where: bonds (distance) C4'-P energy: -36.450 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -40.990 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -28.670 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: 8 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -276.661828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.661828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.661828 (E_RNA) where: Base-Base interactions energy: -137.780 where: short stacking energy: -76.453 Base-Backbone interact. energy: -0.659 local terms energy: -138.222607 where: bonds (distance) C4'-P energy: -49.516 bonds (distance) P-C4' energy: -34.356 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -8.363 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: 10, replica: 9 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -261.211661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.211661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.211661 (E_RNA) where: Base-Base interactions energy: -146.282 where: short stacking energy: -83.588 Base-Backbone interact. energy: -0.744 local terms energy: -114.185899 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -33.491 flat angles C4'-P-C4' energy: -38.475 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -0.253 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: 1, replica: 2 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -792.885205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.885205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.885205 (E_RNA) where: Base-Base interactions energy: -552.301 where: short stacking energy: -246.382 Base-Backbone interact. energy: 2.841 local terms energy: -243.425879 where: bonds (distance) C4'-P energy: -46.726 bonds (distance) P-C4' energy: -39.891 flat angles C4'-P-C4' energy: -52.022 flat angles P-C4'-P energy: -39.505 tors. eta vs tors. theta energy: -65.282 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: 3 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -735.624684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.624684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.624684 (E_RNA) where: Base-Base interactions energy: -490.270 where: short stacking energy: -241.258 Base-Backbone interact. energy: -1.402 local terms energy: -243.952498 where: bonds (distance) C4'-P energy: -47.416 bonds (distance) P-C4' energy: -46.343 flat angles C4'-P-C4' energy: -47.992 flat angles P-C4'-P energy: -31.927 tors. eta vs tors. theta energy: -70.274 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: 3, replica: 7 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -727.775048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.775048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.775048 (E_RNA) where: Base-Base interactions energy: -476.303 where: short stacking energy: -229.636 Base-Backbone interact. energy: -0.066 local terms energy: -251.405262 where: bonds (distance) C4'-P energy: -40.541 bonds (distance) P-C4' energy: -46.815 flat angles C4'-P-C4' energy: -53.429 flat angles P-C4'-P energy: -40.491 tors. eta vs tors. theta energy: -70.129 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: 5 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -701.812560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.812560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.812560 (E_RNA) where: Base-Base interactions energy: -471.205 where: short stacking energy: -218.984 Base-Backbone interact. energy: -0.640 local terms energy: -229.967588 where: bonds (distance) C4'-P energy: -35.907 bonds (distance) P-C4' energy: -50.668 flat angles C4'-P-C4' energy: -52.248 flat angles P-C4'-P energy: -28.233 tors. eta vs tors. theta energy: -62.912 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: 422 Temperature: 1.100000 Total energy: -640.579045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.579045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.579045 (E_RNA) where: Base-Base interactions energy: -422.356 where: short stacking energy: -189.088 Base-Backbone interact. energy: -0.555 local terms energy: -217.668600 where: bonds (distance) C4'-P energy: -50.405 bonds (distance) P-C4' energy: -43.667 flat angles C4'-P-C4' energy: -36.447 flat angles P-C4'-P energy: -33.636 tors. eta vs tors. theta energy: -53.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -523.612709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.612709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.612709 (E_RNA) where: Base-Base interactions energy: -317.172 where: short stacking energy: -177.237 Base-Backbone interact. energy: -1.836 local terms energy: -204.604381 where: bonds (distance) C4'-P energy: -47.652 bonds (distance) P-C4' energy: -41.593 flat angles C4'-P-C4' energy: -44.489 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -49.663 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: 7, replica: 1 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -439.285876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.285876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.285876 (E_RNA) where: Base-Base interactions energy: -264.443 where: short stacking energy: -141.397 Base-Backbone interact. energy: -0.785 local terms energy: -174.057870 where: bonds (distance) C4'-P energy: -43.759 bonds (distance) P-C4' energy: -40.987 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -27.685 tors. eta vs tors. theta energy: -28.747 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: 8, replica: 10 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -394.418096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.418096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.418096 (E_RNA) where: Base-Base interactions energy: -229.211 where: short stacking energy: -116.476 Base-Backbone interact. energy: 0.962 local terms energy: -166.168711 where: bonds (distance) C4'-P energy: -42.846 bonds (distance) P-C4' energy: -32.944 flat angles C4'-P-C4' energy: -39.699 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -24.337 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: 9, replica: 9 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -290.342757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.342757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.342757 (E_RNA) where: Base-Base interactions energy: -148.141 where: short stacking energy: -82.447 Base-Backbone interact. energy: 0.817 local terms energy: -143.018766 where: bonds (distance) C4'-P energy: -34.469 bonds (distance) P-C4' energy: -43.834 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -26.536 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: 8 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -248.646791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.646791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.646791 (E_RNA) where: Base-Base interactions energy: -115.894 where: short stacking energy: -70.453 Base-Backbone interact. energy: -0.036 local terms energy: -132.717299 where: bonds (distance) C4'-P energy: -37.386 bonds (distance) P-C4' energy: -42.275 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -27.591 tors. eta vs tors. theta energy: 2.758 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: 1, replica: 2 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -797.128340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.128340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.128340 (E_RNA) where: Base-Base interactions energy: -549.215 where: short stacking energy: -254.650 Base-Backbone interact. energy: -1.522 local terms energy: -246.391211 where: bonds (distance) C4'-P energy: -40.723 bonds (distance) P-C4' energy: -45.634 flat angles C4'-P-C4' energy: -50.092 flat angles P-C4'-P energy: -36.368 tors. eta vs tors. theta energy: -73.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -728.876915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.876915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.876915 (E_RNA) where: Base-Base interactions energy: -472.957 where: short stacking energy: -225.576 Base-Backbone interact. energy: -0.069 local terms energy: -255.850728 where: bonds (distance) C4'-P energy: -51.843 bonds (distance) P-C4' energy: -45.233 flat angles C4'-P-C4' energy: -57.022 flat angles P-C4'-P energy: -36.123 tors. eta vs tors. theta energy: -65.630 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: 7 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -712.061378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.061378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.061378 (E_RNA) where: Base-Base interactions energy: -474.066 where: short stacking energy: -234.866 Base-Backbone interact. energy: -1.634 local terms energy: -236.360836 where: bonds (distance) C4'-P energy: -48.017 bonds (distance) P-C4' energy: -40.550 flat angles C4'-P-C4' energy: -44.702 flat angles P-C4'-P energy: -35.503 tors. eta vs tors. theta energy: -67.589 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: 4, replica: 5 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -702.339136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.339136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.339136 (E_RNA) where: Base-Base interactions energy: -457.931 where: short stacking energy: -219.364 Base-Backbone interact. energy: -0.651 local terms energy: -243.756816 where: bonds (distance) C4'-P energy: -49.585 bonds (distance) P-C4' energy: -46.330 flat angles C4'-P-C4' energy: -49.354 flat angles P-C4'-P energy: -41.167 tors. eta vs tors. theta energy: -57.321 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: 5, replica: 4 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -644.263880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.263880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.263880 (E_RNA) where: Base-Base interactions energy: -429.395 where: short stacking energy: -186.772 Base-Backbone interact. energy: -0.461 local terms energy: -214.407869 where: bonds (distance) C4'-P energy: -43.026 bonds (distance) P-C4' energy: -49.255 flat angles C4'-P-C4' energy: -47.310 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -53.394 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: 1 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -479.485480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.485480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.485480 (E_RNA) where: Base-Base interactions energy: -280.445 where: short stacking energy: -154.098 Base-Backbone interact. energy: -0.552 local terms energy: -198.488190 where: bonds (distance) C4'-P energy: -45.426 bonds (distance) P-C4' energy: -42.619 flat angles C4'-P-C4' energy: -39.511 flat angles P-C4'-P energy: -30.794 tors. eta vs tors. theta energy: -40.138 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: 7, replica: 6 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -485.580148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.580148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.580148 (E_RNA) where: Base-Base interactions energy: -306.611 where: short stacking energy: -154.108 Base-Backbone interact. energy: -0.283 local terms energy: -178.686410 where: bonds (distance) C4'-P energy: -35.175 bonds (distance) P-C4' energy: -42.581 flat angles C4'-P-C4' energy: -42.008 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: -30.855 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: 8, replica: 10 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -426.133804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.133804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.133804 (E_RNA) where: Base-Base interactions energy: -264.742 where: short stacking energy: -122.974 Base-Backbone interact. energy: 1.051 local terms energy: -162.443239 where: bonds (distance) C4'-P energy: -41.125 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -38.988 flat angles P-C4'-P energy: -32.837 tors. eta vs tors. theta energy: -18.142 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: 9 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -289.699463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.699463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.699463 (E_RNA) where: Base-Base interactions energy: -163.639 where: short stacking energy: -81.509 Base-Backbone interact. energy: -1.253 local terms energy: -124.807460 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -38.645 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -27.423 tors. eta vs tors. theta energy: -4.965 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: 10, replica: 8 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -248.666266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.666266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.666266 (E_RNA) where: Base-Base interactions energy: -121.944 where: short stacking energy: -81.519 Base-Backbone interact. energy: 0.719 local terms energy: -127.442086 where: bonds (distance) C4'-P energy: -45.741 bonds (distance) P-C4' energy: -38.267 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -2.869 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: 1, replica: 2 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -781.109779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.109779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.109779 (E_RNA) where: Base-Base interactions energy: -533.188 where: short stacking energy: -244.228 Base-Backbone interact. energy: -0.753 local terms energy: -247.168450 where: bonds (distance) C4'-P energy: -46.936 bonds (distance) P-C4' energy: -49.183 flat angles C4'-P-C4' energy: -51.679 flat angles P-C4'-P energy: -35.250 tors. eta vs tors. theta energy: -64.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -729.750457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.750457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.750457 (E_RNA) where: Base-Base interactions energy: -484.130 where: short stacking energy: -240.860 Base-Backbone interact. energy: -0.338 local terms energy: -245.282575 where: bonds (distance) C4'-P energy: -40.856 bonds (distance) P-C4' energy: -49.238 flat angles C4'-P-C4' energy: -53.788 flat angles P-C4'-P energy: -33.088 tors. eta vs tors. theta energy: -68.313 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: 7 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -703.594607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.594607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.594607 (E_RNA) where: Base-Base interactions energy: -463.170 where: short stacking energy: -224.013 Base-Backbone interact. energy: -0.720 local terms energy: -239.704327 where: bonds (distance) C4'-P energy: -47.221 bonds (distance) P-C4' energy: -46.189 flat angles C4'-P-C4' energy: -52.036 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -68.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -686.266131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.266131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.266131 (E_RNA) where: Base-Base interactions energy: -459.157 where: short stacking energy: -193.298 Base-Backbone interact. energy: -0.076 local terms energy: -227.032747 where: bonds (distance) C4'-P energy: -42.851 bonds (distance) P-C4' energy: -48.113 flat angles C4'-P-C4' energy: -44.751 flat angles P-C4'-P energy: -36.127 tors. eta vs tors. theta energy: -55.191 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: 4 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -653.515206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.515206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.515206 (E_RNA) where: Base-Base interactions energy: -437.940 where: short stacking energy: -197.651 Base-Backbone interact. energy: -0.069 local terms energy: -215.506231 where: bonds (distance) C4'-P energy: -37.949 bonds (distance) P-C4' energy: -42.927 flat angles C4'-P-C4' energy: -44.417 flat angles P-C4'-P energy: -33.927 tors. eta vs tors. theta energy: -56.287 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: 1 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -487.954263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.954263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.954263 (E_RNA) where: Base-Base interactions energy: -299.441 where: short stacking energy: -167.900 Base-Backbone interact. energy: -0.939 local terms energy: -187.574770 where: bonds (distance) C4'-P energy: -37.958 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -43.979 flat angles P-C4'-P energy: -30.930 tors. eta vs tors. theta energy: -44.584 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: 7, replica: 6 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -532.578793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.578793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.578793 (E_RNA) where: Base-Base interactions energy: -323.329 where: short stacking energy: -166.791 Base-Backbone interact. energy: -0.517 local terms energy: -208.733166 where: bonds (distance) C4'-P energy: -44.289 bonds (distance) P-C4' energy: -36.363 flat angles C4'-P-C4' energy: -47.394 flat angles P-C4'-P energy: -35.422 tors. eta vs tors. theta energy: -45.265 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: 8, replica: 10 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -476.431658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.431658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.431658 (E_RNA) where: Base-Base interactions energy: -306.100 where: short stacking energy: -153.095 Base-Backbone interact. energy: -1.006 local terms energy: -169.326213 where: bonds (distance) C4'-P energy: -33.025 bonds (distance) P-C4' energy: -37.969 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -32.982 tors. eta vs tors. theta energy: -32.986 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: 9 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -294.003610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.003610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.003610 (E_RNA) where: Base-Base interactions energy: -147.837 where: short stacking energy: -87.154 Base-Backbone interact. energy: 1.520 local terms energy: -147.686080 where: bonds (distance) C4'-P energy: -42.182 bonds (distance) P-C4' energy: -35.755 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -18.433 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: 10, replica: 8 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -225.906336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.906336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.906336 (E_RNA) where: Base-Base interactions energy: -85.194 where: short stacking energy: -76.663 Base-Backbone interact. energy: -1.637 local terms energy: -139.075233 where: bonds (distance) C4'-P energy: -41.976 bonds (distance) P-C4' energy: -43.416 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -2.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -811.773392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.773392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.773392 (E_RNA) where: Base-Base interactions energy: -558.816 where: short stacking energy: -263.423 Base-Backbone interact. energy: -0.957 local terms energy: -251.999598 where: bonds (distance) C4'-P energy: -46.671 bonds (distance) P-C4' energy: -45.776 flat angles C4'-P-C4' energy: -51.409 flat angles P-C4'-P energy: -37.414 tors. eta vs tors. theta energy: -70.730 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: 3 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -735.796527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.796527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.796527 (E_RNA) where: Base-Base interactions energy: -489.063 where: short stacking energy: -232.222 Base-Backbone interact. energy: -0.414 local terms energy: -246.319165 where: bonds (distance) C4'-P energy: -45.448 bonds (distance) P-C4' energy: -39.708 flat angles C4'-P-C4' energy: -52.475 flat angles P-C4'-P energy: -35.756 tors. eta vs tors. theta energy: -72.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -712.162373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.162373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.162373 (E_RNA) where: Base-Base interactions energy: -475.568 where: short stacking energy: -234.960 Base-Backbone interact. energy: -1.463 local terms energy: -235.130824 where: bonds (distance) C4'-P energy: -35.504 bonds (distance) P-C4' energy: -43.359 flat angles C4'-P-C4' energy: -48.459 flat angles P-C4'-P energy: -40.242 tors. eta vs tors. theta energy: -67.566 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: 4, replica: 4 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -655.083472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.083472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.083472 (E_RNA) where: Base-Base interactions energy: -436.477 where: short stacking energy: -194.492 Base-Backbone interact. energy: -1.156 local terms energy: -217.451269 where: bonds (distance) C4'-P energy: -44.175 bonds (distance) P-C4' energy: -40.429 flat angles C4'-P-C4' energy: -41.876 flat angles P-C4'-P energy: -32.320 tors. eta vs tors. theta energy: -58.652 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: 5, replica: 5 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -686.318590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.318590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.318590 (E_RNA) where: Base-Base interactions energy: -459.740 where: short stacking energy: -229.689 Base-Backbone interact. energy: -0.444 local terms energy: -226.134497 where: bonds (distance) C4'-P energy: -37.544 bonds (distance) P-C4' energy: -41.278 flat angles C4'-P-C4' energy: -50.188 flat angles P-C4'-P energy: -35.268 tors. eta vs tors. theta energy: -61.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -503.522934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.522934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.522934 (E_RNA) where: Base-Base interactions energy: -305.606 where: short stacking energy: -148.712 Base-Backbone interact. energy: -2.169 local terms energy: -195.747611 where: bonds (distance) C4'-P energy: -43.532 bonds (distance) P-C4' energy: -43.445 flat angles C4'-P-C4' energy: -41.468 flat angles P-C4'-P energy: -32.618 tors. eta vs tors. theta energy: -34.685 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: 1 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -455.240467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.240467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.240467 (E_RNA) where: Base-Base interactions energy: -289.082 where: short stacking energy: -139.812 Base-Backbone interact. energy: -0.888 local terms energy: -165.270389 where: bonds (distance) C4'-P energy: -38.835 bonds (distance) P-C4' energy: -38.113 flat angles C4'-P-C4' energy: -40.691 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -24.231 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: 10 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -409.357076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.357076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.357076 (E_RNA) where: Base-Base interactions energy: -253.047 where: short stacking energy: -123.052 Base-Backbone interact. energy: 0.224 local terms energy: -156.533986 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -40.273 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -27.359 tors. eta vs tors. theta energy: -31.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -294.877214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.877214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.877214 (E_RNA) where: Base-Base interactions energy: -149.567 where: short stacking energy: -90.338 Base-Backbone interact. energy: -0.454 local terms energy: -144.856122 where: bonds (distance) C4'-P energy: -46.744 bonds (distance) P-C4' energy: -35.573 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -7.189 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: 8 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -213.009376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.009376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.009376 (E_RNA) where: Base-Base interactions energy: -66.967 where: short stacking energy: -66.789 Base-Backbone interact. energy: -0.737 local terms energy: -145.306022 where: bonds (distance) C4'-P energy: -33.964 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -44.625 flat angles P-C4'-P energy: -27.115 tors. eta vs tors. theta energy: -10.310 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: 1, replica: 2 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -812.688138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.688138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.688138 (E_RNA) where: Base-Base interactions energy: -556.496 where: short stacking energy: -255.764 Base-Backbone interact. energy: -0.982 local terms energy: -255.209800 where: bonds (distance) C4'-P energy: -46.292 bonds (distance) P-C4' energy: -41.032 flat angles C4'-P-C4' energy: -52.860 flat angles P-C4'-P energy: -39.593 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: 2, replica: 3 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -727.459853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.459853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.459853 (E_RNA) where: Base-Base interactions energy: -483.058 where: short stacking energy: -226.239 Base-Backbone interact. energy: -0.176 local terms energy: -244.225918 where: bonds (distance) C4'-P energy: -40.680 bonds (distance) P-C4' energy: -48.481 flat angles C4'-P-C4' energy: -52.265 flat angles P-C4'-P energy: -33.286 tors. eta vs tors. theta energy: -69.513 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: 3, replica: 7 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -735.294106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.294106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.294106 (E_RNA) where: Base-Base interactions energy: -489.722 where: short stacking energy: -233.895 Base-Backbone interact. energy: -0.857 local terms energy: -244.715019 where: bonds (distance) C4'-P energy: -45.850 bonds (distance) P-C4' energy: -42.370 flat angles C4'-P-C4' energy: -47.379 flat angles P-C4'-P energy: -36.516 tors. eta vs tors. theta energy: -72.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -668.215734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.215734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.215734 (E_RNA) where: Base-Base interactions energy: -433.974 where: short stacking energy: -207.522 Base-Backbone interact. energy: -0.203 local terms energy: -234.038710 where: bonds (distance) C4'-P energy: -41.949 bonds (distance) P-C4' energy: -39.884 flat angles C4'-P-C4' energy: -48.541 flat angles P-C4'-P energy: -39.246 tors. eta vs tors. theta energy: -64.420 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: 5, replica: 5 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -646.880940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.880940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.880940 (E_RNA) where: Base-Base interactions energy: -427.261 where: short stacking energy: -205.726 Base-Backbone interact. energy: -0.970 local terms energy: -218.650222 where: bonds (distance) C4'-P energy: -39.038 bonds (distance) P-C4' energy: -39.633 flat angles C4'-P-C4' energy: -50.032 flat angles P-C4'-P energy: -27.514 tors. eta vs tors. theta energy: -62.433 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: 6 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -521.197926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.197926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.197926 (E_RNA) where: Base-Base interactions energy: -322.169 where: short stacking energy: -164.498 Base-Backbone interact. energy: -1.393 local terms energy: -197.635976 where: bonds (distance) C4'-P energy: -35.012 bonds (distance) P-C4' energy: -37.949 flat angles C4'-P-C4' energy: -47.870 flat angles P-C4'-P energy: -33.744 tors. eta vs tors. theta energy: -43.061 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: 7, replica: 1 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -488.740328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.740328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.740328 (E_RNA) where: Base-Base interactions energy: -288.914 where: short stacking energy: -166.410 Base-Backbone interact. energy: 0.067 local terms energy: -199.893310 where: bonds (distance) C4'-P energy: -40.759 bonds (distance) P-C4' energy: -42.557 flat angles C4'-P-C4' energy: -41.298 flat angles P-C4'-P energy: -29.700 tors. eta vs tors. theta energy: -45.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -430.669518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.669518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.669518 (E_RNA) where: Base-Base interactions energy: -250.822 where: short stacking energy: -138.395 Base-Backbone interact. energy: -0.257 local terms energy: -179.591246 where: bonds (distance) C4'-P energy: -44.365 bonds (distance) P-C4' energy: -39.662 flat angles C4'-P-C4' energy: -37.381 flat angles P-C4'-P energy: -29.730 tors. eta vs tors. theta energy: -28.453 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: 9, replica: 9 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -264.792002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.792002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.792002 (E_RNA) where: Base-Base interactions energy: -118.774 where: short stacking energy: -77.206 Base-Backbone interact. energy: -0.162 local terms energy: -145.856066 where: bonds (distance) C4'-P energy: -36.644 bonds (distance) P-C4' energy: -36.115 flat angles C4'-P-C4' energy: -38.574 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -12.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -205.652720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.652720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.652720 (E_RNA) where: Base-Base interactions energy: -70.919 where: short stacking energy: -69.134 Base-Backbone interact. energy: -1.146 local terms energy: -133.587907 where: bonds (distance) C4'-P energy: -37.677 bonds (distance) P-C4' energy: -41.457 flat angles C4'-P-C4' energy: -34.888 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: 4.974 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: 2 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -790.597504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.597504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.597504 (E_RNA) where: Base-Base interactions energy: -540.100 where: short stacking energy: -248.356 Base-Backbone interact. energy: -1.090 local terms energy: -249.407347 where: bonds (distance) C4'-P energy: -41.173 bonds (distance) P-C4' energy: -42.156 flat angles C4'-P-C4' energy: -54.584 flat angles P-C4'-P energy: -35.483 tors. eta vs tors. theta energy: -76.011 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: 2, replica: 7 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -715.730068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.730068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.730068 (E_RNA) where: Base-Base interactions energy: -492.284 where: short stacking energy: -229.854 Base-Backbone interact. energy: -1.054 local terms energy: -222.392208 where: bonds (distance) C4'-P energy: -38.865 bonds (distance) P-C4' energy: -38.413 flat angles C4'-P-C4' energy: -57.190 flat angles P-C4'-P energy: -30.032 tors. eta vs tors. theta energy: -57.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -707.964872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.964872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.964872 (E_RNA) where: Base-Base interactions energy: -470.399 where: short stacking energy: -223.554 Base-Backbone interact. energy: -0.582 local terms energy: -236.984005 where: bonds (distance) C4'-P energy: -45.327 bonds (distance) P-C4' energy: -44.249 flat angles C4'-P-C4' energy: -49.121 flat angles P-C4'-P energy: -34.089 tors. eta vs tors. theta energy: -64.198 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: 5 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -704.249506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.249506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.249506 (E_RNA) where: Base-Base interactions energy: -492.652 where: short stacking energy: -213.763 Base-Backbone interact. energy: -1.292 local terms energy: -210.305733 where: bonds (distance) C4'-P energy: -30.385 bonds (distance) P-C4' energy: -36.346 flat angles C4'-P-C4' energy: -47.520 flat angles P-C4'-P energy: -32.527 tors. eta vs tors. theta energy: -63.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -624.937873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.937873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.937873 (E_RNA) where: Base-Base interactions energy: -398.618 where: short stacking energy: -191.941 Base-Backbone interact. energy: -0.877 local terms energy: -225.442746 where: bonds (distance) C4'-P energy: -44.828 bonds (distance) P-C4' energy: -40.896 flat angles C4'-P-C4' energy: -50.556 flat angles P-C4'-P energy: -29.111 tors. eta vs tors. theta energy: -60.051 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: 6, replica: 6 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -532.267992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.267992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.267992 (E_RNA) where: Base-Base interactions energy: -333.288 where: short stacking energy: -158.577 Base-Backbone interact. energy: 7.641 local terms energy: -206.620696 where: bonds (distance) C4'-P energy: -41.571 bonds (distance) P-C4' energy: -47.200 flat angles C4'-P-C4' energy: -42.437 flat angles P-C4'-P energy: -29.756 tors. eta vs tors. theta energy: -45.656 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: 7, replica: 1 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -502.678546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.678546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.678546 (E_RNA) where: Base-Base interactions energy: -321.372 where: short stacking energy: -170.980 Base-Backbone interact. energy: 0.861 local terms energy: -182.168085 where: bonds (distance) C4'-P energy: -33.775 bonds (distance) P-C4' energy: -43.052 flat angles C4'-P-C4' energy: -37.454 flat angles P-C4'-P energy: -30.731 tors. eta vs tors. theta energy: -37.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -485.937391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.937391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.937391 (E_RNA) where: Base-Base interactions energy: -294.004 where: short stacking energy: -151.531 Base-Backbone interact. energy: -0.333 local terms energy: -191.600827 where: bonds (distance) C4'-P energy: -47.520 bonds (distance) P-C4' energy: -34.715 flat angles C4'-P-C4' energy: -40.551 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -41.909 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: 9 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -253.463172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.463172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.463172 (E_RNA) where: Base-Base interactions energy: -113.321 where: short stacking energy: -87.126 Base-Backbone interact. energy: -2.326 local terms energy: -137.815496 where: bonds (distance) C4'-P energy: -33.564 bonds (distance) P-C4' energy: -40.670 flat angles C4'-P-C4' energy: -41.756 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -5.843 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: 10, replica: 8 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -203.576407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.576407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.576407 (E_RNA) where: Base-Base interactions energy: -73.362 where: short stacking energy: -70.434 Base-Backbone interact. energy: -0.710 local terms energy: -129.504142 where: bonds (distance) C4'-P energy: -33.982 bonds (distance) P-C4' energy: -43.084 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: 0.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -800.047749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.047749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.047749 (E_RNA) where: Base-Base interactions energy: -547.253 where: short stacking energy: -260.982 Base-Backbone interact. energy: -0.945 local terms energy: -251.849800 where: bonds (distance) C4'-P energy: -47.023 bonds (distance) P-C4' energy: -41.655 flat angles C4'-P-C4' energy: -50.333 flat angles P-C4'-P energy: -40.844 tors. eta vs tors. theta energy: -71.995 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: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -727.280024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.280024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.280024 (E_RNA) where: Base-Base interactions energy: -484.369 where: short stacking energy: -230.422 Base-Backbone interact. energy: -1.015 local terms energy: -241.896045 where: bonds (distance) C4'-P energy: -43.844 bonds (distance) P-C4' energy: -44.462 flat angles C4'-P-C4' energy: -55.219 flat angles P-C4'-P energy: -35.435 tors. eta vs tors. theta energy: -62.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -713.163174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.163174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.163174 (E_RNA) where: Base-Base interactions energy: -486.138 where: short stacking energy: -206.516 Base-Backbone interact. energy: -1.657 local terms energy: -225.367859 where: bonds (distance) C4'-P energy: -47.108 bonds (distance) P-C4' energy: -35.912 flat angles C4'-P-C4' energy: -51.782 flat angles P-C4'-P energy: -28.148 tors. eta vs tors. theta energy: -62.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -721.441753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.441753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.441753 (E_RNA) where: Base-Base interactions energy: -487.325 where: short stacking energy: -220.016 Base-Backbone interact. energy: -1.931 local terms energy: -232.186485 where: bonds (distance) C4'-P energy: -46.071 bonds (distance) P-C4' energy: -33.747 flat angles C4'-P-C4' energy: -50.993 flat angles P-C4'-P energy: -35.308 tors. eta vs tors. theta energy: -66.067 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: 4 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -624.899486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.899486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.899486 (E_RNA) where: Base-Base interactions energy: -396.208 where: short stacking energy: -177.411 Base-Backbone interact. energy: -1.067 local terms energy: -227.624494 where: bonds (distance) C4'-P energy: -41.212 bonds (distance) P-C4' energy: -49.120 flat angles C4'-P-C4' energy: -53.518 flat angles P-C4'-P energy: -27.054 tors. eta vs tors. theta energy: -56.719 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: 6, replica: 6 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -502.243582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.243582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.243582 (E_RNA) where: Base-Base interactions energy: -326.187 where: short stacking energy: -140.111 Base-Backbone interact. energy: -0.521 local terms energy: -175.536086 where: bonds (distance) C4'-P energy: -47.581 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -38.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -519.287158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.287158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.287158 (E_RNA) where: Base-Base interactions energy: -324.771 where: short stacking energy: -156.403 Base-Backbone interact. energy: 1.003 local terms energy: -195.519395 where: bonds (distance) C4'-P energy: -47.554 bonds (distance) P-C4' energy: -43.847 flat angles C4'-P-C4' energy: -42.126 flat angles P-C4'-P energy: -29.209 tors. eta vs tors. theta energy: -32.784 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: 8, replica: 1 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -458.562881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.562881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.562881 (E_RNA) where: Base-Base interactions energy: -282.294 where: short stacking energy: -155.385 Base-Backbone interact. energy: 0.898 local terms energy: -177.167080 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -41.313 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -45.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -237.496163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.496163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.496163 (E_RNA) where: Base-Base interactions energy: -112.182 where: short stacking energy: -80.387 Base-Backbone interact. energy: -1.931 local terms energy: -123.382855 where: bonds (distance) C4'-P energy: -45.032 bonds (distance) P-C4' energy: -38.615 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: 8.966 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: 10, replica: 8 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -214.591429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.591429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.591429 (E_RNA) where: Base-Base interactions energy: -106.719 where: short stacking energy: -63.058 Base-Backbone interact. energy: 1.070 local terms energy: -108.941947 where: bonds (distance) C4'-P energy: -34.609 bonds (distance) P-C4' energy: -39.546 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: 10.919 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: 1, replica: 2 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -796.277248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.277248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.277248 (E_RNA) where: Base-Base interactions energy: -548.052 where: short stacking energy: -260.137 Base-Backbone interact. energy: -0.450 local terms energy: -247.774900 where: bonds (distance) C4'-P energy: -38.595 bonds (distance) P-C4' energy: -43.512 flat angles C4'-P-C4' energy: -55.953 flat angles P-C4'-P energy: -34.563 tors. eta vs tors. theta energy: -75.152 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: 2, replica: 5 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -719.863194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.863194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.863194 (E_RNA) where: Base-Base interactions energy: -483.182 where: short stacking energy: -208.192 Base-Backbone interact. energy: -1.263 local terms energy: -235.418903 where: bonds (distance) C4'-P energy: -43.191 bonds (distance) P-C4' energy: -46.396 flat angles C4'-P-C4' energy: -45.764 flat angles P-C4'-P energy: -39.432 tors. eta vs tors. theta energy: -60.635 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: 7 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -693.683215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.683215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.683215 (E_RNA) where: Base-Base interactions energy: -462.784 where: short stacking energy: -211.728 Base-Backbone interact. energy: -0.547 local terms energy: -230.351917 where: bonds (distance) C4'-P energy: -45.102 bonds (distance) P-C4' energy: -46.474 flat angles C4'-P-C4' energy: -45.449 flat angles P-C4'-P energy: -32.628 tors. eta vs tors. theta energy: -60.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -704.183661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.183661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.183661 (E_RNA) where: Base-Base interactions energy: -474.819 where: short stacking energy: -221.473 Base-Backbone interact. energy: -0.849 local terms energy: -228.515018 where: bonds (distance) C4'-P energy: -46.041 bonds (distance) P-C4' energy: -40.237 flat angles C4'-P-C4' energy: -44.179 flat angles P-C4'-P energy: -30.416 tors. eta vs tors. theta energy: -67.642 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: 4 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -635.037288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.037288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.037288 (E_RNA) where: Base-Base interactions energy: -432.634 where: short stacking energy: -200.031 Base-Backbone interact. energy: -0.714 local terms energy: -201.689313 where: bonds (distance) C4'-P energy: -39.755 bonds (distance) P-C4' energy: -34.064 flat angles C4'-P-C4' energy: -50.265 flat angles P-C4'-P energy: -28.795 tors. eta vs tors. theta energy: -48.810 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: 6, replica: 10 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -548.037468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.037468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.037468 (E_RNA) where: Base-Base interactions energy: -359.117 where: short stacking energy: -160.801 Base-Backbone interact. energy: -0.134 local terms energy: -188.785758 where: bonds (distance) C4'-P energy: -41.870 bonds (distance) P-C4' energy: -35.447 flat angles C4'-P-C4' energy: -38.450 flat angles P-C4'-P energy: -29.957 tors. eta vs tors. theta energy: -43.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -506.617368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.617368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.617368 (E_RNA) where: Base-Base interactions energy: -329.497 where: short stacking energy: -166.913 Base-Backbone interact. energy: 2.218 local terms energy: -179.338466 where: bonds (distance) C4'-P energy: -31.865 bonds (distance) P-C4' energy: -40.928 flat angles C4'-P-C4' energy: -41.246 flat angles P-C4'-P energy: -30.444 tors. eta vs tors. theta energy: -34.856 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: 8, replica: 1 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -422.628519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.628519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.628519 (E_RNA) where: Base-Base interactions energy: -255.913 where: short stacking energy: -126.504 Base-Backbone interact. energy: 1.374 local terms energy: -168.089264 where: bonds (distance) C4'-P energy: -39.016 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -41.729 flat angles P-C4'-P energy: -31.699 tors. eta vs tors. theta energy: -27.010 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: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -289.073385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.073385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.073385 (E_RNA) where: Base-Base interactions energy: -139.406 where: short stacking energy: -92.517 Base-Backbone interact. energy: -0.387 local terms energy: -149.280008 where: bonds (distance) C4'-P energy: -39.596 bonds (distance) P-C4' energy: -44.646 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -12.710 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: 10, replica: 8 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -207.708794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.708794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.708794 (E_RNA) where: Base-Base interactions energy: -74.569 where: short stacking energy: -67.328 Base-Backbone interact. energy: -0.658 local terms energy: -132.481802 where: bonds (distance) C4'-P energy: -30.017 bonds (distance) P-C4' energy: -37.828 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -9.997 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: 2 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -798.783882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.783882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.783882 (E_RNA) where: Base-Base interactions energy: -538.371 where: short stacking energy: -259.391 Base-Backbone interact. energy: -0.329 local terms energy: -260.084059 where: bonds (distance) C4'-P energy: -44.461 bonds (distance) P-C4' energy: -48.128 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -34.833 tors. eta vs tors. theta energy: -77.595 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: 2, replica: 5 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -717.345104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.345104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.345104 (E_RNA) where: Base-Base interactions energy: -483.029 where: short stacking energy: -240.653 Base-Backbone interact. energy: 0.277 local terms energy: -234.592837 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -42.103 flat angles C4'-P-C4' energy: -50.135 flat angles P-C4'-P energy: -35.668 tors. eta vs tors. theta energy: -67.540 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: 7 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -696.121612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.121612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.121612 (E_RNA) where: Base-Base interactions energy: -460.099 where: short stacking energy: -205.077 Base-Backbone interact. energy: -1.462 local terms energy: -234.561069 where: bonds (distance) C4'-P energy: -49.978 bonds (distance) P-C4' energy: -39.121 flat angles C4'-P-C4' energy: -51.915 flat angles P-C4'-P energy: -32.822 tors. eta vs tors. theta energy: -60.725 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: 3 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -686.002236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.002236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.002236 (E_RNA) where: Base-Base interactions energy: -461.068 where: short stacking energy: -202.693 Base-Backbone interact. energy: -1.290 local terms energy: -223.644293 where: bonds (distance) C4'-P energy: -44.781 bonds (distance) P-C4' energy: -43.722 flat angles C4'-P-C4' energy: -48.043 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -59.829 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: 4 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -667.672475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.672475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.672475 (E_RNA) where: Base-Base interactions energy: -441.609 where: short stacking energy: -203.632 Base-Backbone interact. energy: -1.060 local terms energy: -225.003960 where: bonds (distance) C4'-P energy: -41.830 bonds (distance) P-C4' energy: -39.053 flat angles C4'-P-C4' energy: -50.578 flat angles P-C4'-P energy: -33.914 tors. eta vs tors. theta energy: -59.629 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: 6, replica: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -514.084281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.084281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.084281 (E_RNA) where: Base-Base interactions energy: -319.619 where: short stacking energy: -174.768 Base-Backbone interact. energy: -1.388 local terms energy: -193.077045 where: bonds (distance) C4'-P energy: -35.861 bonds (distance) P-C4' energy: -41.036 flat angles C4'-P-C4' energy: -37.372 flat angles P-C4'-P energy: -28.838 tors. eta vs tors. theta energy: -49.970 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: 7, replica: 6 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -470.651831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.651831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.651831 (E_RNA) where: Base-Base interactions energy: -307.562 where: short stacking energy: -139.884 Base-Backbone interact. energy: -0.213 local terms energy: -162.876700 where: bonds (distance) C4'-P energy: -32.317 bonds (distance) P-C4' energy: -35.380 flat angles C4'-P-C4' energy: -41.181 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -30.604 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: 1 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -366.144062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.144062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.144062 (E_RNA) where: Base-Base interactions energy: -195.180 where: short stacking energy: -108.218 Base-Backbone interact. energy: -0.459 local terms energy: -170.505616 where: bonds (distance) C4'-P energy: -37.916 bonds (distance) P-C4' energy: -36.689 flat angles C4'-P-C4' energy: -37.392 flat angles P-C4'-P energy: -34.899 tors. eta vs tors. theta energy: -23.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -298.797612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.797612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.797612 (E_RNA) where: Base-Base interactions energy: -167.546 where: short stacking energy: -98.063 Base-Backbone interact. energy: -1.170 local terms energy: -130.082093 where: bonds (distance) C4'-P energy: -31.192 bonds (distance) P-C4' energy: -34.901 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -19.827 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: 430 Temperature: 1.350000 Total energy: -226.782579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.782579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.782579 (E_RNA) where: Base-Base interactions energy: -75.975 where: short stacking energy: -66.568 Base-Backbone interact. energy: -0.480 local terms energy: -150.328004 where: bonds (distance) C4'-P energy: -34.891 bonds (distance) P-C4' energy: -39.909 flat angles C4'-P-C4' energy: -42.198 flat angles P-C4'-P energy: -28.849 tors. eta vs tors. theta energy: -4.481 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: 1, replica: 2 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -801.779959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.779959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.779959 (E_RNA) where: Base-Base interactions energy: -541.085 where: short stacking energy: -259.629 Base-Backbone interact. energy: -1.063 local terms energy: -259.631896 where: bonds (distance) C4'-P energy: -42.359 bonds (distance) P-C4' energy: -46.589 flat angles C4'-P-C4' energy: -53.683 flat angles P-C4'-P energy: -40.216 tors. eta vs tors. theta energy: -76.785 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: 2, replica: 5 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -701.400014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.400014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.400014 (E_RNA) where: Base-Base interactions energy: -467.908 where: short stacking energy: -213.260 Base-Backbone interact. energy: 0.154 local terms energy: -233.646429 where: bonds (distance) C4'-P energy: -47.771 bonds (distance) P-C4' energy: -41.321 flat angles C4'-P-C4' energy: -47.548 flat angles P-C4'-P energy: -39.848 tors. eta vs tors. theta energy: -57.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -696.459232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.459232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.459232 (E_RNA) where: Base-Base interactions energy: -466.420 where: short stacking energy: -209.390 Base-Backbone interact. energy: 1.314 local terms energy: -231.353366 where: bonds (distance) C4'-P energy: -40.119 bonds (distance) P-C4' energy: -49.912 flat angles C4'-P-C4' energy: -43.327 flat angles P-C4'-P energy: -29.432 tors. eta vs tors. theta energy: -68.564 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: 4, replica: 3 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -678.567300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.567300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.567300 (E_RNA) where: Base-Base interactions energy: -457.664 where: short stacking energy: -214.328 Base-Backbone interact. energy: -0.210 local terms energy: -220.693083 where: bonds (distance) C4'-P energy: -41.898 bonds (distance) P-C4' energy: -39.858 flat angles C4'-P-C4' energy: -47.930 flat angles P-C4'-P energy: -28.924 tors. eta vs tors. theta energy: -62.083 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: 5, replica: 4 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -651.634067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.634067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.634067 (E_RNA) where: Base-Base interactions energy: -434.021 where: short stacking energy: -201.466 Base-Backbone interact. energy: -0.448 local terms energy: -217.165174 where: bonds (distance) C4'-P energy: -45.322 bonds (distance) P-C4' energy: -42.020 flat angles C4'-P-C4' energy: -43.136 flat angles P-C4'-P energy: -34.395 tors. eta vs tors. theta energy: -52.293 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: 6, replica: 10 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -500.509795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.509795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.509795 (E_RNA) where: Base-Base interactions energy: -322.406 where: short stacking energy: -163.263 Base-Backbone interact. energy: -1.118 local terms energy: -176.985054 where: bonds (distance) C4'-P energy: -43.862 bonds (distance) P-C4' energy: -34.443 flat angles C4'-P-C4' energy: -41.162 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -35.537 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: 7, replica: 6 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -490.977074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.977074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.977074 (E_RNA) where: Base-Base interactions energy: -297.918 where: short stacking energy: -162.834 Base-Backbone interact. energy: -2.029 local terms energy: -191.030056 where: bonds (distance) C4'-P energy: -34.166 bonds (distance) P-C4' energy: -46.882 flat angles C4'-P-C4' energy: -39.991 flat angles P-C4'-P energy: -30.884 tors. eta vs tors. theta energy: -39.107 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: 8, replica: 9 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -331.148624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.148624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.148624 (E_RNA) where: Base-Base interactions energy: -164.117 where: short stacking energy: -106.472 Base-Backbone interact. energy: -1.244 local terms energy: -165.788307 where: bonds (distance) C4'-P energy: -36.514 bonds (distance) P-C4' energy: -40.790 flat angles C4'-P-C4' energy: -42.686 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -18.136 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: 9, replica: 1 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -354.276102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.276102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.276102 (E_RNA) where: Base-Base interactions energy: -199.817 where: short stacking energy: -92.557 Base-Backbone interact. energy: -0.470 local terms energy: -153.988989 where: bonds (distance) C4'-P energy: -29.801 bonds (distance) P-C4' energy: -44.132 flat angles C4'-P-C4' energy: -44.795 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -13.435 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: 10, replica: 8 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -191.483850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.483850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.483850 (E_RNA) where: Base-Base interactions energy: -67.716 where: short stacking energy: -59.059 Base-Backbone interact. energy: 3.800 local terms energy: -127.568265 where: bonds (distance) C4'-P energy: -41.511 bonds (distance) P-C4' energy: -40.273 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: 3.888 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: 1, replica: 2 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -798.784777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.784777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.784777 (E_RNA) where: Base-Base interactions energy: -530.581 where: short stacking energy: -257.819 Base-Backbone interact. energy: -0.651 local terms energy: -267.552713 where: bonds (distance) C4'-P energy: -51.594 bonds (distance) P-C4' energy: -48.224 flat angles C4'-P-C4' energy: -53.917 flat angles P-C4'-P energy: -41.052 tors. eta vs tors. theta energy: -72.766 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: 2, replica: 5 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -705.665154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.665154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.665154 (E_RNA) where: Base-Base interactions energy: -467.526 where: short stacking energy: -235.315 Base-Backbone interact. energy: -0.181 local terms energy: -237.957898 where: bonds (distance) C4'-P energy: -37.984 bonds (distance) P-C4' energy: -45.691 flat angles C4'-P-C4' energy: -49.669 flat angles P-C4'-P energy: -39.337 tors. eta vs tors. theta energy: -65.276 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: 7 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -696.883409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.883409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.883409 (E_RNA) where: Base-Base interactions energy: -460.071 where: short stacking energy: -225.718 Base-Backbone interact. energy: -1.992 local terms energy: -234.820704 where: bonds (distance) C4'-P energy: -46.878 bonds (distance) P-C4' energy: -36.659 flat angles C4'-P-C4' energy: -53.206 flat angles P-C4'-P energy: -32.757 tors. eta vs tors. theta energy: -65.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -699.399370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.399370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.399370 (E_RNA) where: Base-Base interactions energy: -451.696 where: short stacking energy: -214.055 Base-Backbone interact. energy: -1.595 local terms energy: -246.108734 where: bonds (distance) C4'-P energy: -42.233 bonds (distance) P-C4' energy: -46.566 flat angles C4'-P-C4' energy: -50.768 flat angles P-C4'-P energy: -42.558 tors. eta vs tors. theta energy: -63.984 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: 5, replica: 4 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -622.593891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.593891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.593891 (E_RNA) where: Base-Base interactions energy: -408.253 where: short stacking energy: -201.442 Base-Backbone interact. energy: -0.626 local terms energy: -213.714497 where: bonds (distance) C4'-P energy: -45.238 bonds (distance) P-C4' energy: -46.660 flat angles C4'-P-C4' energy: -40.181 flat angles P-C4'-P energy: -34.716 tors. eta vs tors. theta energy: -46.918 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: 10 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -555.128906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.128906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.128906 (E_RNA) where: Base-Base interactions energy: -355.833 where: short stacking energy: -150.788 Base-Backbone interact. energy: -0.665 local terms energy: -198.630875 where: bonds (distance) C4'-P energy: -39.114 bonds (distance) P-C4' energy: -51.013 flat angles C4'-P-C4' energy: -35.226 flat angles P-C4'-P energy: -30.593 tors. eta vs tors. theta energy: -42.685 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: 6 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -470.191079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.191079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.191079 (E_RNA) where: Base-Base interactions energy: -302.759 where: short stacking energy: -135.826 Base-Backbone interact. energy: 0.161 local terms energy: -167.593328 where: bonds (distance) C4'-P energy: -35.040 bonds (distance) P-C4' energy: -37.682 flat angles C4'-P-C4' energy: -41.640 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -30.383 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: 9 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -340.802015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.802015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.802015 (E_RNA) where: Base-Base interactions energy: -187.534 where: short stacking energy: -97.108 Base-Backbone interact. energy: -1.788 local terms energy: -151.479948 where: bonds (distance) C4'-P energy: -35.724 bonds (distance) P-C4' energy: -40.990 flat angles C4'-P-C4' energy: -35.908 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -14.393 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: 9, replica: 1 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -355.007765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.007765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.007765 (E_RNA) where: Base-Base interactions energy: -225.347 where: short stacking energy: -123.988 Base-Backbone interact. energy: 0.016 local terms energy: -129.677000 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -32.313 flat angles C4'-P-C4' energy: -37.228 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -15.682 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: 10, replica: 8 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -203.936446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.936446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.936446 (E_RNA) where: Base-Base interactions energy: -87.674 where: short stacking energy: -71.771 Base-Backbone interact. energy: 0.300 local terms energy: -116.562303 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -38.225 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: 3.545 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: 1, replica: 2 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -802.310185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.310185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.310185 (E_RNA) where: Base-Base interactions energy: -546.975 where: short stacking energy: -256.546 Base-Backbone interact. energy: 0.054 local terms energy: -255.389301 where: bonds (distance) C4'-P energy: -48.243 bonds (distance) P-C4' energy: -46.775 flat angles C4'-P-C4' energy: -52.053 flat angles P-C4'-P energy: -35.846 tors. eta vs tors. theta energy: -72.472 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: 7 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -711.711719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.711719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.711719 (E_RNA) where: Base-Base interactions energy: -475.416 where: short stacking energy: -228.142 Base-Backbone interact. energy: -1.633 local terms energy: -234.662529 where: bonds (distance) C4'-P energy: -45.792 bonds (distance) P-C4' energy: -48.350 flat angles C4'-P-C4' energy: -49.078 flat angles P-C4'-P energy: -32.532 tors. eta vs tors. theta energy: -58.910 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: 5 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -722.103102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.103102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.103102 (E_RNA) where: Base-Base interactions energy: -481.122 where: short stacking energy: -239.685 Base-Backbone interact. energy: -1.134 local terms energy: -239.846584 where: bonds (distance) C4'-P energy: -40.033 bonds (distance) P-C4' energy: -42.276 flat angles C4'-P-C4' energy: -55.708 flat angles P-C4'-P energy: -32.490 tors. eta vs tors. theta energy: -69.340 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: 4, replica: 4 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -623.869267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.869267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.869267 (E_RNA) where: Base-Base interactions energy: -414.035 where: short stacking energy: -211.690 Base-Backbone interact. energy: -0.889 local terms energy: -208.945282 where: bonds (distance) C4'-P energy: -33.452 bonds (distance) P-C4' energy: -42.378 flat angles C4'-P-C4' energy: -46.696 flat angles P-C4'-P energy: -31.308 tors. eta vs tors. theta energy: -55.111 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: 3 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -659.717729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.717729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.717729 (E_RNA) where: Base-Base interactions energy: -450.539 where: short stacking energy: -196.722 Base-Backbone interact. energy: -0.091 local terms energy: -209.087825 where: bonds (distance) C4'-P energy: -34.416 bonds (distance) P-C4' energy: -37.970 flat angles C4'-P-C4' energy: -55.655 flat angles P-C4'-P energy: -28.705 tors. eta vs tors. theta energy: -52.342 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: 6 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -543.161111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.161111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.161111 (E_RNA) where: Base-Base interactions energy: -344.084 where: short stacking energy: -163.689 Base-Backbone interact. energy: -0.925 local terms energy: -198.152279 where: bonds (distance) C4'-P energy: -41.883 bonds (distance) P-C4' energy: -36.661 flat angles C4'-P-C4' energy: -39.241 flat angles P-C4'-P energy: -27.902 tors. eta vs tors. theta energy: -52.464 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: 10 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -571.463346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.463346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.463346 (E_RNA) where: Base-Base interactions energy: -374.883 where: short stacking energy: -164.776 Base-Backbone interact. energy: -0.025 local terms energy: -196.555304 where: bonds (distance) C4'-P energy: -37.497 bonds (distance) P-C4' energy: -43.712 flat angles C4'-P-C4' energy: -42.414 flat angles P-C4'-P energy: -29.758 tors. eta vs tors. theta energy: -43.174 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: 8, replica: 1 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -356.762890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.762890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.762890 (E_RNA) where: Base-Base interactions energy: -196.096 where: short stacking energy: -99.018 Base-Backbone interact. energy: 5.823 local terms energy: -166.489982 where: bonds (distance) C4'-P energy: -37.295 bonds (distance) P-C4' energy: -38.819 flat angles C4'-P-C4' energy: -41.855 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -21.600 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: 9 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -332.433705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.433705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.433705 (E_RNA) where: Base-Base interactions energy: -193.978 where: short stacking energy: -99.895 Base-Backbone interact. energy: 0.683 local terms energy: -139.138874 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -34.953 flat angles C4'-P-C4' energy: -40.723 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -15.673 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: 10, replica: 8 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -239.977463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.977463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.977463 (E_RNA) where: Base-Base interactions energy: -102.029 where: short stacking energy: -68.859 Base-Backbone interact. energy: -0.241 local terms energy: -137.707678 where: bonds (distance) C4'-P energy: -39.577 bonds (distance) P-C4' energy: -40.458 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -1.629 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: 1, replica: 2 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -794.945019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.945019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.945019 (E_RNA) where: Base-Base interactions energy: -538.633 where: short stacking energy: -249.116 Base-Backbone interact. energy: -0.525 local terms energy: -255.787324 where: bonds (distance) C4'-P energy: -48.460 bonds (distance) P-C4' energy: -45.278 flat angles C4'-P-C4' energy: -56.578 flat angles P-C4'-P energy: -31.725 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: 7 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -717.105686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.105686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.105686 (E_RNA) where: Base-Base interactions energy: -476.550 where: short stacking energy: -233.457 Base-Backbone interact. energy: -0.332 local terms energy: -240.224077 where: bonds (distance) C4'-P energy: -46.211 bonds (distance) P-C4' energy: -39.301 flat angles C4'-P-C4' energy: -50.486 flat angles P-C4'-P energy: -39.772 tors. eta vs tors. theta energy: -64.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -691.808989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.808989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.808989 (E_RNA) where: Base-Base interactions energy: -473.146 where: short stacking energy: -219.542 Base-Backbone interact. energy: -0.798 local terms energy: -217.865281 where: bonds (distance) C4'-P energy: -38.631 bonds (distance) P-C4' energy: -39.688 flat angles C4'-P-C4' energy: -48.787 flat angles P-C4'-P energy: -29.749 tors. eta vs tors. theta energy: -61.011 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: 4 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -636.652630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.652630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.652630 (E_RNA) where: Base-Base interactions energy: -416.172 where: short stacking energy: -187.901 Base-Backbone interact. energy: 1.527 local terms energy: -222.007613 where: bonds (distance) C4'-P energy: -40.576 bonds (distance) P-C4' energy: -44.864 flat angles C4'-P-C4' energy: -46.100 flat angles P-C4'-P energy: -32.287 tors. eta vs tors. theta energy: -58.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -641.221925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.221925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.221925 (E_RNA) where: Base-Base interactions energy: -425.207 where: short stacking energy: -209.045 Base-Backbone interact. energy: -0.949 local terms energy: -215.065073 where: bonds (distance) C4'-P energy: -36.747 bonds (distance) P-C4' energy: -42.027 flat angles C4'-P-C4' energy: -44.965 flat angles P-C4'-P energy: -29.723 tors. eta vs tors. theta energy: -61.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -526.558375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.558375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.558375 (E_RNA) where: Base-Base interactions energy: -335.662 where: short stacking energy: -161.228 Base-Backbone interact. energy: -0.913 local terms energy: -189.983470 where: bonds (distance) C4'-P energy: -36.427 bonds (distance) P-C4' energy: -37.170 flat angles C4'-P-C4' energy: -47.131 flat angles P-C4'-P energy: -29.962 tors. eta vs tors. theta energy: -39.293 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: 434 Temperature: 1.200000 Total energy: -543.904864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.904864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.904864 (E_RNA) where: Base-Base interactions energy: -350.622 where: short stacking energy: -183.888 Base-Backbone interact. energy: -0.384 local terms energy: -192.899240 where: bonds (distance) C4'-P energy: -37.688 bonds (distance) P-C4' energy: -41.226 flat angles C4'-P-C4' energy: -44.646 flat angles P-C4'-P energy: -30.269 tors. eta vs tors. theta energy: -39.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -410.145041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.145041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.145041 (E_RNA) where: Base-Base interactions energy: -230.854 where: short stacking energy: -126.425 Base-Backbone interact. energy: -1.420 local terms energy: -177.871069 where: bonds (distance) C4'-P energy: -38.576 bonds (distance) P-C4' energy: -51.151 flat angles C4'-P-C4' energy: -40.800 flat angles P-C4'-P energy: -27.402 tors. eta vs tors. theta energy: -19.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -266.291454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.291454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.291454 (E_RNA) where: Base-Base interactions energy: -127.558 where: short stacking energy: -100.253 Base-Backbone interact. energy: -0.709 local terms energy: -138.023978 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -43.475 flat angles C4'-P-C4' energy: -37.647 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -17.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -284.289690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.289690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.289690 (E_RNA) where: Base-Base interactions energy: -132.006 where: short stacking energy: -69.933 Base-Backbone interact. energy: -1.039 local terms energy: -151.245302 where: bonds (distance) C4'-P energy: -42.205 bonds (distance) P-C4' energy: -39.935 flat angles C4'-P-C4' energy: -42.287 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: 0.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -788.503777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.503777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.503777 (E_RNA) where: Base-Base interactions energy: -528.377 where: short stacking energy: -231.434 Base-Backbone interact. energy: -0.161 local terms energy: -259.965589 where: bonds (distance) C4'-P energy: -47.101 bonds (distance) P-C4' energy: -45.179 flat angles C4'-P-C4' energy: -55.155 flat angles P-C4'-P energy: -39.059 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: 2, replica: 7 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -721.573814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.573814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.573814 (E_RNA) where: Base-Base interactions energy: -462.837 where: short stacking energy: -221.926 Base-Backbone interact. energy: -0.427 local terms energy: -258.309055 where: bonds (distance) C4'-P energy: -45.345 bonds (distance) P-C4' energy: -52.353 flat angles C4'-P-C4' energy: -52.811 flat angles P-C4'-P energy: -37.486 tors. eta vs tors. theta energy: -70.315 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: 3, replica: 5 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -682.388633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.388633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.388633 (E_RNA) where: Base-Base interactions energy: -462.096 where: short stacking energy: -217.497 Base-Backbone interact. energy: 0.784 local terms energy: -221.076319 where: bonds (distance) C4'-P energy: -41.134 bonds (distance) P-C4' energy: -38.986 flat angles C4'-P-C4' energy: -52.468 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -62.618 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: 4 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -660.589542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.589542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.589542 (E_RNA) where: Base-Base interactions energy: -436.300 where: short stacking energy: -204.576 Base-Backbone interact. energy: -2.153 local terms energy: -222.136712 where: bonds (distance) C4'-P energy: -34.904 bonds (distance) P-C4' energy: -49.380 flat angles C4'-P-C4' energy: -47.176 flat angles P-C4'-P energy: -30.722 tors. eta vs tors. theta energy: -59.954 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: 5, replica: 3 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -648.076558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.076558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.076558 (E_RNA) where: Base-Base interactions energy: -424.459 where: short stacking energy: -199.345 Base-Backbone interact. energy: -0.998 local terms energy: -222.619709 where: bonds (distance) C4'-P energy: -43.759 bonds (distance) P-C4' energy: -41.344 flat angles C4'-P-C4' energy: -48.144 flat angles P-C4'-P energy: -32.665 tors. eta vs tors. theta energy: -56.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -582.711277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.711277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.711277 (E_RNA) where: Base-Base interactions energy: -380.911 where: short stacking energy: -197.681 Base-Backbone interact. energy: -1.354 local terms energy: -200.446296 where: bonds (distance) C4'-P energy: -38.987 bonds (distance) P-C4' energy: -39.882 flat angles C4'-P-C4' energy: -39.040 flat angles P-C4'-P energy: -30.767 tors. eta vs tors. theta energy: -51.770 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: 6 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -513.052852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.052852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.052852 (E_RNA) where: Base-Base interactions energy: -322.415 where: short stacking energy: -146.249 Base-Backbone interact. energy: -1.266 local terms energy: -189.372058 where: bonds (distance) C4'-P energy: -43.822 bonds (distance) P-C4' energy: -43.473 flat angles C4'-P-C4' energy: -39.596 flat angles P-C4'-P energy: -30.726 tors. eta vs tors. theta energy: -31.756 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: 8, replica: 1 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -375.229217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.229217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.229217 (E_RNA) where: Base-Base interactions energy: -220.218 where: short stacking energy: -122.554 Base-Backbone interact. energy: -0.830 local terms energy: -154.180494 where: bonds (distance) C4'-P energy: -35.578 bonds (distance) P-C4' energy: -40.095 flat angles C4'-P-C4' energy: -38.581 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -21.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -219.221301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.221301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.221301 (E_RNA) where: Base-Base interactions energy: -77.516 where: short stacking energy: -51.522 Base-Backbone interact. energy: -0.724 local terms energy: -140.980874 where: bonds (distance) C4'-P energy: -50.036 bonds (distance) P-C4' energy: -39.528 flat angles C4'-P-C4' energy: -36.975 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: 7.483 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: 9 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -280.443734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.443734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.443734 (E_RNA) where: Base-Base interactions energy: -136.863 where: short stacking energy: -70.846 Base-Backbone interact. energy: -1.469 local terms energy: -142.111571 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -33.426 flat angles C4'-P-C4' energy: -46.326 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -10.842 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: 1, replica: 2 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -786.859129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.859129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.859129 (E_RNA) where: Base-Base interactions energy: -542.102 where: short stacking energy: -251.338 Base-Backbone interact. energy: -1.067 local terms energy: -243.690603 where: bonds (distance) C4'-P energy: -43.541 bonds (distance) P-C4' energy: -48.494 flat angles C4'-P-C4' energy: -48.908 flat angles P-C4'-P energy: -36.258 tors. eta vs tors. theta energy: -66.489 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: 7 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -723.160207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.160207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.160207 (E_RNA) where: Base-Base interactions energy: -474.336 where: short stacking energy: -231.293 Base-Backbone interact. energy: -0.896 local terms energy: -247.928767 where: bonds (distance) C4'-P energy: -50.586 bonds (distance) P-C4' energy: -40.285 flat angles C4'-P-C4' energy: -47.867 flat angles P-C4'-P energy: -35.997 tors. eta vs tors. theta energy: -73.194 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: 3, replica: 5 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -712.794744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.794744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.794744 (E_RNA) where: Base-Base interactions energy: -474.750 where: short stacking energy: -225.058 Base-Backbone interact. energy: -0.562 local terms energy: -237.482280 where: bonds (distance) C4'-P energy: -45.818 bonds (distance) P-C4' energy: -51.248 flat angles C4'-P-C4' energy: -48.664 flat angles P-C4'-P energy: -30.468 tors. eta vs tors. theta energy: -61.285 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: 4, replica: 4 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -647.718301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.718301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.718301 (E_RNA) where: Base-Base interactions energy: -424.524 where: short stacking energy: -213.813 Base-Backbone interact. energy: -1.556 local terms energy: -221.638664 where: bonds (distance) C4'-P energy: -44.590 bonds (distance) P-C4' energy: -41.842 flat angles C4'-P-C4' energy: -41.416 flat angles P-C4'-P energy: -32.476 tors. eta vs tors. theta energy: -61.315 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: 436 Temperature: 1.100000 Total energy: -638.858276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.858276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.858276 (E_RNA) where: Base-Base interactions energy: -421.171 where: short stacking energy: -200.728 Base-Backbone interact. energy: -0.668 local terms energy: -217.019042 where: bonds (distance) C4'-P energy: -33.873 bonds (distance) P-C4' energy: -43.423 flat angles C4'-P-C4' energy: -54.361 flat angles P-C4'-P energy: -31.712 tors. eta vs tors. theta energy: -53.650 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: 10 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -581.311860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.311860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.311860 (E_RNA) where: Base-Base interactions energy: -377.606 where: short stacking energy: -197.418 Base-Backbone interact. energy: 3.396 local terms energy: -207.101431 where: bonds (distance) C4'-P energy: -42.592 bonds (distance) P-C4' energy: -43.226 flat angles C4'-P-C4' energy: -42.141 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -55.400 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: 7, replica: 6 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -510.182089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.182089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.182089 (E_RNA) where: Base-Base interactions energy: -324.164 where: short stacking energy: -158.141 Base-Backbone interact. energy: -0.908 local terms energy: -185.110015 where: bonds (distance) C4'-P energy: -41.883 bonds (distance) P-C4' energy: -47.389 flat angles C4'-P-C4' energy: -37.798 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -36.397 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: 1 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -344.055443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.055443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.055443 (E_RNA) where: Base-Base interactions energy: -195.811 where: short stacking energy: -103.720 Base-Backbone interact. energy: -1.303 local terms energy: -146.941875 where: bonds (distance) C4'-P energy: -33.731 bonds (distance) P-C4' energy: -35.220 flat angles C4'-P-C4' energy: -39.267 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -20.768 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: 9 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -273.442082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.442082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.442082 (E_RNA) where: Base-Base interactions energy: -128.203 where: short stacking energy: -66.530 Base-Backbone interact. energy: -0.733 local terms energy: -144.505181 where: bonds (distance) C4'-P energy: -41.090 bonds (distance) P-C4' energy: -42.771 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -2.238 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: 10, replica: 8 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -217.099392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.099392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.099392 (E_RNA) where: Base-Base interactions energy: -94.338 where: short stacking energy: -73.204 Base-Backbone interact. energy: 1.245 local terms energy: -124.005602 where: bonds (distance) C4'-P energy: -40.361 bonds (distance) P-C4' energy: -40.585 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: 0.221 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: 2 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -792.006470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.006470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.006470 (E_RNA) where: Base-Base interactions energy: -522.792 where: short stacking energy: -232.385 Base-Backbone interact. energy: -1.613 local terms energy: -267.602153 where: bonds (distance) C4'-P energy: -49.571 bonds (distance) P-C4' energy: -54.024 flat angles C4'-P-C4' energy: -52.073 flat angles P-C4'-P energy: -39.608 tors. eta vs tors. theta energy: -72.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -759.262993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.262993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.262993 (E_RNA) where: Base-Base interactions energy: -496.333 where: short stacking energy: -230.270 Base-Backbone interact. energy: -1.244 local terms energy: -261.685768 where: bonds (distance) C4'-P energy: -52.454 bonds (distance) P-C4' energy: -48.729 flat angles C4'-P-C4' energy: -49.631 flat angles P-C4'-P energy: -39.815 tors. eta vs tors. theta energy: -71.057 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: 3, replica: 5 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -705.890112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.890112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.890112 (E_RNA) where: Base-Base interactions energy: -473.933 where: short stacking energy: -211.824 Base-Backbone interact. energy: -0.910 local terms energy: -231.046405 where: bonds (distance) C4'-P energy: -49.202 bonds (distance) P-C4' energy: -41.320 flat angles C4'-P-C4' energy: -40.193 flat angles P-C4'-P energy: -36.280 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: 4, replica: 4 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -658.763597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.763597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.763597 (E_RNA) where: Base-Base interactions energy: -439.199 where: short stacking energy: -208.105 Base-Backbone interact. energy: -0.938 local terms energy: -218.626648 where: bonds (distance) C4'-P energy: -46.395 bonds (distance) P-C4' energy: -41.337 flat angles C4'-P-C4' energy: -45.690 flat angles P-C4'-P energy: -29.571 tors. eta vs tors. theta energy: -55.633 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: 5, replica: 3 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -638.665091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.665091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.665091 (E_RNA) where: Base-Base interactions energy: -413.283 where: short stacking energy: -200.887 Base-Backbone interact. energy: -0.391 local terms energy: -224.991352 where: bonds (distance) C4'-P energy: -34.319 bonds (distance) P-C4' energy: -49.713 flat angles C4'-P-C4' energy: -47.168 flat angles P-C4'-P energy: -34.369 tors. eta vs tors. theta energy: -59.422 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: 10 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -587.880993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.880993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.880993 (E_RNA) where: Base-Base interactions energy: -386.840 where: short stacking energy: -191.362 Base-Backbone interact. energy: 0.662 local terms energy: -201.702998 where: bonds (distance) C4'-P energy: -44.289 bonds (distance) P-C4' energy: -38.605 flat angles C4'-P-C4' energy: -40.242 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -52.362 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: 6 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -517.533715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.533715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.533715 (E_RNA) where: Base-Base interactions energy: -308.360 where: short stacking energy: -145.714 Base-Backbone interact. energy: -0.638 local terms energy: -208.536284 where: bonds (distance) C4'-P energy: -36.447 bonds (distance) P-C4' energy: -47.008 flat angles C4'-P-C4' energy: -49.148 flat angles P-C4'-P energy: -30.811 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: 8, replica: 1 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -328.501170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.501170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.501170 (E_RNA) where: Base-Base interactions energy: -166.602 where: short stacking energy: -95.605 Base-Backbone interact. energy: -0.230 local terms energy: -161.668706 where: bonds (distance) C4'-P energy: -34.869 bonds (distance) P-C4' energy: -43.801 flat angles C4'-P-C4' energy: -41.280 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -20.867 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: 9 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -314.878373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.878373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.878373 (E_RNA) where: Base-Base interactions energy: -158.321 where: short stacking energy: -106.454 Base-Backbone interact. energy: -1.824 local terms energy: -154.733588 where: bonds (distance) C4'-P energy: -35.477 bonds (distance) P-C4' energy: -41.860 flat angles C4'-P-C4' energy: -35.444 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -19.862 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: 8 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -240.065799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.065799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.065799 (E_RNA) where: Base-Base interactions energy: -121.436 where: short stacking energy: -65.891 Base-Backbone interact. energy: 0.131 local terms energy: -118.761478 where: bonds (distance) C4'-P energy: -33.626 bonds (distance) P-C4' energy: -40.279 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: 2.564 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: 2 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -792.721746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.721746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.721746 (E_RNA) where: Base-Base interactions energy: -543.441 where: short stacking energy: -244.743 Base-Backbone interact. energy: -0.805 local terms energy: -248.475792 where: bonds (distance) C4'-P energy: -44.227 bonds (distance) P-C4' energy: -45.077 flat angles C4'-P-C4' energy: -54.464 flat angles P-C4'-P energy: -31.120 tors. eta vs tors. theta energy: -73.587 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: 7 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -736.218737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.218737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.218737 (E_RNA) where: Base-Base interactions energy: -492.983 where: short stacking energy: -242.201 Base-Backbone interact. energy: -0.018 local terms energy: -243.217648 where: bonds (distance) C4'-P energy: -50.174 bonds (distance) P-C4' energy: -40.163 flat angles C4'-P-C4' energy: -50.476 flat angles P-C4'-P energy: -29.577 tors. eta vs tors. theta energy: -72.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -703.594248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.594248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.594248 (E_RNA) where: Base-Base interactions energy: -461.859 where: short stacking energy: -204.027 Base-Backbone interact. energy: -1.601 local terms energy: -240.135133 where: bonds (distance) C4'-P energy: -48.413 bonds (distance) P-C4' energy: -44.500 flat angles C4'-P-C4' energy: -51.090 flat angles P-C4'-P energy: -35.560 tors. eta vs tors. theta energy: -60.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -658.191557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.191557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.191557 (E_RNA) where: Base-Base interactions energy: -436.290 where: short stacking energy: -210.655 Base-Backbone interact. energy: -0.474 local terms energy: -221.427230 where: bonds (distance) C4'-P energy: -40.422 bonds (distance) P-C4' energy: -40.596 flat angles C4'-P-C4' energy: -44.222 flat angles P-C4'-P energy: -35.326 tors. eta vs tors. theta energy: -60.861 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: 10 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -606.165452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.165452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.165452 (E_RNA) where: Base-Base interactions energy: -390.098 where: short stacking energy: -197.552 Base-Backbone interact. energy: -1.697 local terms energy: -214.370494 where: bonds (distance) C4'-P energy: -45.381 bonds (distance) P-C4' energy: -40.523 flat angles C4'-P-C4' energy: -43.415 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -58.512 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: 3 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -653.872499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.872499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.872499 (E_RNA) where: Base-Base interactions energy: -428.695 where: short stacking energy: -201.214 Base-Backbone interact. energy: -1.686 local terms energy: -223.491234 where: bonds (distance) C4'-P energy: -40.165 bonds (distance) P-C4' energy: -41.410 flat angles C4'-P-C4' energy: -45.390 flat angles P-C4'-P energy: -35.203 tors. eta vs tors. theta energy: -61.322 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: 6 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -476.240295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.240295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.240295 (E_RNA) where: Base-Base interactions energy: -296.080 where: short stacking energy: -149.322 Base-Backbone interact. energy: 2.713 local terms energy: -182.873347 where: bonds (distance) C4'-P energy: -43.042 bonds (distance) P-C4' energy: -44.731 flat angles C4'-P-C4' energy: -38.550 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -32.355 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: 1 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -345.430277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.430277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.430277 (E_RNA) where: Base-Base interactions energy: -184.026 where: short stacking energy: -111.569 Base-Backbone interact. energy: -0.316 local terms energy: -161.088771 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -41.305 flat angles C4'-P-C4' energy: -46.962 flat angles P-C4'-P energy: -28.054 tors. eta vs tors. theta energy: -14.118 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: 9, replica: 9 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -298.498678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.498678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.498678 (E_RNA) where: Base-Base interactions energy: -158.042 where: short stacking energy: -101.315 Base-Backbone interact. energy: -0.380 local terms energy: -140.076782 where: bonds (distance) C4'-P energy: -42.958 bonds (distance) P-C4' energy: -42.074 flat angles C4'-P-C4' energy: -35.581 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -6.573 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: 10, replica: 8 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -280.564599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.564599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.564599 (E_RNA) where: Base-Base interactions energy: -135.677 where: short stacking energy: -78.943 Base-Backbone interact. energy: -1.368 local terms energy: -143.519285 where: bonds (distance) C4'-P energy: -32.144 bonds (distance) P-C4' energy: -36.881 flat angles C4'-P-C4' energy: -37.547 flat angles P-C4'-P energy: -34.449 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: 2 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -793.988837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.988837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.988837 (E_RNA) where: Base-Base interactions energy: -525.060 where: short stacking energy: -257.357 Base-Backbone interact. energy: -1.553 local terms energy: -267.376246 where: bonds (distance) C4'-P energy: -51.063 bonds (distance) P-C4' energy: -50.643 flat angles C4'-P-C4' energy: -52.247 flat angles P-C4'-P energy: -34.904 tors. eta vs tors. theta energy: -78.518 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: 2, replica: 7 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -729.219751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.219751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.219751 (E_RNA) where: Base-Base interactions energy: -488.086 where: short stacking energy: -233.347 Base-Backbone interact. energy: 0.692 local terms energy: -241.826467 where: bonds (distance) C4'-P energy: -40.172 bonds (distance) P-C4' energy: -45.152 flat angles C4'-P-C4' energy: -42.135 flat angles P-C4'-P energy: -40.381 tors. eta vs tors. theta energy: -73.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -695.356576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.356576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.356576 (E_RNA) where: Base-Base interactions energy: -468.193 where: short stacking energy: -211.623 Base-Backbone interact. energy: -0.381 local terms energy: -226.782448 where: bonds (distance) C4'-P energy: -31.436 bonds (distance) P-C4' energy: -45.958 flat angles C4'-P-C4' energy: -56.791 flat angles P-C4'-P energy: -30.679 tors. eta vs tors. theta energy: -61.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -636.108916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.108916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.108916 (E_RNA) where: Base-Base interactions energy: -411.926 where: short stacking energy: -193.025 Base-Backbone interact. energy: -1.004 local terms energy: -223.178671 where: bonds (distance) C4'-P energy: -41.935 bonds (distance) P-C4' energy: -42.813 flat angles C4'-P-C4' energy: -52.374 flat angles P-C4'-P energy: -34.558 tors. eta vs tors. theta energy: -51.498 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: 5, replica: 10 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -606.266077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.266077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.266077 (E_RNA) where: Base-Base interactions energy: -402.553 where: short stacking energy: -181.994 Base-Backbone interact. energy: -1.087 local terms energy: -202.625807 where: bonds (distance) C4'-P energy: -41.491 bonds (distance) P-C4' energy: -45.727 flat angles C4'-P-C4' energy: -42.430 flat angles P-C4'-P energy: -29.019 tors. eta vs tors. theta energy: -43.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -668.469475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.469475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.469475 (E_RNA) where: Base-Base interactions energy: -440.050 where: short stacking energy: -215.634 Base-Backbone interact. energy: -1.193 local terms energy: -227.225842 where: bonds (distance) C4'-P energy: -37.573 bonds (distance) P-C4' energy: -51.690 flat angles C4'-P-C4' energy: -44.898 flat angles P-C4'-P energy: -32.587 tors. eta vs tors. theta energy: -60.478 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: 6 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -497.107450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.107450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.107450 (E_RNA) where: Base-Base interactions energy: -313.255 where: short stacking energy: -159.023 Base-Backbone interact. energy: -1.064 local terms energy: -182.788025 where: bonds (distance) C4'-P energy: -39.851 bonds (distance) P-C4' energy: -36.969 flat angles C4'-P-C4' energy: -43.904 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: -35.323 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: 8, replica: 1 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -356.569586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.569586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.569586 (E_RNA) where: Base-Base interactions energy: -208.734 where: short stacking energy: -102.031 Base-Backbone interact. energy: 4.499 local terms energy: -152.334818 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -43.675 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -18.235 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: 9, replica: 9 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -319.865614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.865614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.865614 (E_RNA) where: Base-Base interactions energy: -173.791 where: short stacking energy: -91.883 Base-Backbone interact. energy: -1.010 local terms energy: -145.064779 where: bonds (distance) C4'-P energy: -40.376 bonds (distance) P-C4' energy: -40.348 flat angles C4'-P-C4' energy: -36.492 flat angles P-C4'-P energy: -20.947 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: 8 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -226.242451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.242451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.242451 (E_RNA) where: Base-Base interactions energy: -92.199 where: short stacking energy: -74.119 Base-Backbone interact. energy: -0.336 local terms energy: -133.707095 where: bonds (distance) C4'-P energy: -34.966 bonds (distance) P-C4' energy: -32.697 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -8.951 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: 1, replica: 2 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -790.733226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.733226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.733226 (E_RNA) where: Base-Base interactions energy: -544.989 where: short stacking energy: -248.811 Base-Backbone interact. energy: -0.088 local terms energy: -245.656045 where: bonds (distance) C4'-P energy: -50.968 bonds (distance) P-C4' energy: -34.130 flat angles C4'-P-C4' energy: -53.265 flat angles P-C4'-P energy: -35.579 tors. eta vs tors. theta energy: -71.714 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: 2, replica: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -717.244473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.244473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.244473 (E_RNA) where: Base-Base interactions energy: -469.224 where: short stacking energy: -239.025 Base-Backbone interact. energy: -0.825 local terms energy: -247.195488 where: bonds (distance) C4'-P energy: -40.896 bonds (distance) P-C4' energy: -47.797 flat angles C4'-P-C4' energy: -51.819 flat angles P-C4'-P energy: -39.275 tors. eta vs tors. theta energy: -67.409 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: 3, replica: 5 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -690.448171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.448171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.448171 (E_RNA) where: Base-Base interactions energy: -454.824 where: short stacking energy: -211.881 Base-Backbone interact. energy: -1.162 local terms energy: -234.462922 where: bonds (distance) C4'-P energy: -51.571 bonds (distance) P-C4' energy: -43.903 flat angles C4'-P-C4' energy: -47.341 flat angles P-C4'-P energy: -30.745 tors. eta vs tors. theta energy: -60.902 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: 4, replica: 4 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -642.144712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.144712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.144712 (E_RNA) where: Base-Base interactions energy: -418.755 where: short stacking energy: -199.743 Base-Backbone interact. energy: -1.199 local terms energy: -222.191149 where: bonds (distance) C4'-P energy: -42.624 bonds (distance) P-C4' energy: -38.713 flat angles C4'-P-C4' energy: -52.725 flat angles P-C4'-P energy: -29.497 tors. eta vs tors. theta energy: -58.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -662.908548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.908548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.908548 (E_RNA) where: Base-Base interactions energy: -440.224 where: short stacking energy: -209.756 Base-Backbone interact. energy: -0.593 local terms energy: -222.090924 where: bonds (distance) C4'-P energy: -45.842 bonds (distance) P-C4' energy: -46.210 flat angles C4'-P-C4' energy: -49.074 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -59.354 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: 10 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -558.945891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.945891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.945891 (E_RNA) where: Base-Base interactions energy: -380.815 where: short stacking energy: -192.906 Base-Backbone interact. energy: 0.010 local terms energy: -178.140389 where: bonds (distance) C4'-P energy: -29.756 bonds (distance) P-C4' energy: -35.420 flat angles C4'-P-C4' energy: -45.489 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -47.367 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: 7, replica: 6 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -478.283839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.283839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.283839 (E_RNA) where: Base-Base interactions energy: -294.247 where: short stacking energy: -135.531 Base-Backbone interact. energy: -1.309 local terms energy: -182.727802 where: bonds (distance) C4'-P energy: -37.783 bonds (distance) P-C4' energy: -40.466 flat angles C4'-P-C4' energy: -43.567 flat angles P-C4'-P energy: -30.555 tors. eta vs tors. theta energy: -30.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -323.935577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.935577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.935577 (E_RNA) where: Base-Base interactions energy: -180.903 where: short stacking energy: -97.434 Base-Backbone interact. energy: 1.164 local terms energy: -144.196233 where: bonds (distance) C4'-P energy: -43.192 bonds (distance) P-C4' energy: -40.461 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -10.174 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: 9, replica: 9 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -352.533545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.533545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.533545 (E_RNA) where: Base-Base interactions energy: -199.849 where: short stacking energy: -115.601 Base-Backbone interact. energy: -0.937 local terms energy: -151.747460 where: bonds (distance) C4'-P energy: -33.404 bonds (distance) P-C4' energy: -36.090 flat angles C4'-P-C4' energy: -44.577 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -14.573 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: 10, replica: 8 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -198.960271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.960271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.960271 (E_RNA) where: Base-Base interactions energy: -68.452 where: short stacking energy: -69.680 Base-Backbone interact. energy: -0.717 local terms energy: -129.791664 where: bonds (distance) C4'-P energy: -32.467 bonds (distance) P-C4' energy: -32.945 flat angles C4'-P-C4' energy: -36.363 flat angles P-C4'-P energy: -21.625 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: 1, replica: 2 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -800.751725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.751725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.751725 (E_RNA) where: Base-Base interactions energy: -557.513 where: short stacking energy: -258.835 Base-Backbone interact. energy: -1.103 local terms energy: -242.135723 where: bonds (distance) C4'-P energy: -40.601 bonds (distance) P-C4' energy: -35.555 flat angles C4'-P-C4' energy: -52.702 flat angles P-C4'-P energy: -40.551 tors. eta vs tors. theta energy: -72.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -730.799976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.799976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.799976 (E_RNA) where: Base-Base interactions energy: -482.657 where: short stacking energy: -244.177 Base-Backbone interact. energy: -1.121 local terms energy: -247.022244 where: bonds (distance) C4'-P energy: -50.032 bonds (distance) P-C4' energy: -38.764 flat angles C4'-P-C4' energy: -51.822 flat angles P-C4'-P energy: -37.725 tors. eta vs tors. theta energy: -68.679 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: 3, replica: 5 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -687.287110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.287110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.287110 (E_RNA) where: Base-Base interactions energy: -464.713 where: short stacking energy: -200.384 Base-Backbone interact. energy: -0.380 local terms energy: -222.193588 where: bonds (distance) C4'-P energy: -41.918 bonds (distance) P-C4' energy: -44.292 flat angles C4'-P-C4' energy: -48.548 flat angles P-C4'-P energy: -31.999 tors. eta vs tors. theta energy: -55.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -694.234736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.234736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.234736 (E_RNA) where: Base-Base interactions energy: -461.252 where: short stacking energy: -205.169 Base-Backbone interact. energy: -0.801 local terms energy: -232.181920 where: bonds (distance) C4'-P energy: -45.803 bonds (distance) P-C4' energy: -43.993 flat angles C4'-P-C4' energy: -49.884 flat angles P-C4'-P energy: -28.560 tors. eta vs tors. theta energy: -63.942 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: 5, replica: 4 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -630.605571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.605571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.605571 (E_RNA) where: Base-Base interactions energy: -409.931 where: short stacking energy: -199.749 Base-Backbone interact. energy: 0.367 local terms energy: -221.041276 where: bonds (distance) C4'-P energy: -34.917 bonds (distance) P-C4' energy: -49.384 flat angles C4'-P-C4' energy: -44.834 flat angles P-C4'-P energy: -33.816 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: 10 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -571.000413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.000413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.000413 (E_RNA) where: Base-Base interactions energy: -368.952 where: short stacking energy: -171.329 Base-Backbone interact. energy: -1.116 local terms energy: -200.932246 where: bonds (distance) C4'-P energy: -40.743 bonds (distance) P-C4' energy: -43.896 flat angles C4'-P-C4' energy: -41.327 flat angles P-C4'-P energy: -27.686 tors. eta vs tors. theta energy: -47.280 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: 7, replica: 6 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -484.221375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.221375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.221375 (E_RNA) where: Base-Base interactions energy: -311.476 where: short stacking energy: -155.963 Base-Backbone interact. energy: -0.226 local terms energy: -172.519197 where: bonds (distance) C4'-P energy: -39.854 bonds (distance) P-C4' energy: -37.760 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -40.421 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: 9 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -381.511112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.511112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.511112 (E_RNA) where: Base-Base interactions energy: -221.535 where: short stacking energy: -104.892 Base-Backbone interact. energy: -1.540 local terms energy: -158.436790 where: bonds (distance) C4'-P energy: -42.791 bonds (distance) P-C4' energy: -42.696 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -18.973 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: 9, replica: 1 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -334.983912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.983912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.983912 (E_RNA) where: Base-Base interactions energy: -189.374 where: short stacking energy: -114.392 Base-Backbone interact. energy: -0.826 local terms energy: -144.783878 where: bonds (distance) C4'-P energy: -38.710 bonds (distance) P-C4' energy: -32.093 flat angles C4'-P-C4' energy: -39.548 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -17.341 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: 8 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -203.674200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.674200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.674200 (E_RNA) where: Base-Base interactions energy: -83.848 where: short stacking energy: -67.766 Base-Backbone interact. energy: -0.604 local terms energy: -119.221566 where: bonds (distance) C4'-P energy: -37.029 bonds (distance) P-C4' energy: -36.908 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -0.575 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: 1, replica: 2 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -797.060031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.060031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.060031 (E_RNA) where: Base-Base interactions energy: -547.080 where: short stacking energy: -261.498 Base-Backbone interact. energy: -2.528 local terms energy: -247.451601 where: bonds (distance) C4'-P energy: -38.169 bonds (distance) P-C4' energy: -47.968 flat angles C4'-P-C4' energy: -49.447 flat angles P-C4'-P energy: -36.480 tors. eta vs tors. theta energy: -75.388 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: 7 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -736.898139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.898139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.898139 (E_RNA) where: Base-Base interactions energy: -493.881 where: short stacking energy: -233.891 Base-Backbone interact. energy: 0.624 local terms energy: -243.640833 where: bonds (distance) C4'-P energy: -44.358 bonds (distance) P-C4' energy: -49.004 flat angles C4'-P-C4' energy: -49.155 flat angles P-C4'-P energy: -31.866 tors. eta vs tors. theta energy: -69.258 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: 3, replica: 3 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -699.144270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.144270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.144270 (E_RNA) where: Base-Base interactions energy: -463.749 where: short stacking energy: -227.230 Base-Backbone interact. energy: -2.108 local terms energy: -233.287241 where: bonds (distance) C4'-P energy: -46.537 bonds (distance) P-C4' energy: -44.491 flat angles C4'-P-C4' energy: -47.576 flat angles P-C4'-P energy: -31.653 tors. eta vs tors. theta energy: -63.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -684.920590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.920590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.920590 (E_RNA) where: Base-Base interactions energy: -464.205 where: short stacking energy: -210.628 Base-Backbone interact. energy: -0.457 local terms energy: -220.259240 where: bonds (distance) C4'-P energy: -37.246 bonds (distance) P-C4' energy: -49.953 flat angles C4'-P-C4' energy: -44.295 flat angles P-C4'-P energy: -29.199 tors. eta vs tors. theta energy: -59.567 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: 5, replica: 4 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -629.153370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.153370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.153370 (E_RNA) where: Base-Base interactions energy: -402.130 where: short stacking energy: -184.671 Base-Backbone interact. energy: -2.146 local terms energy: -224.878181 where: bonds (distance) C4'-P energy: -44.578 bonds (distance) P-C4' energy: -46.921 flat angles C4'-P-C4' energy: -43.270 flat angles P-C4'-P energy: -33.488 tors. eta vs tors. theta energy: -56.621 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: 6, replica: 10 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -542.297952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.297952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.297952 (E_RNA) where: Base-Base interactions energy: -339.910 where: short stacking energy: -155.911 Base-Backbone interact. energy: -0.595 local terms energy: -201.792534 where: bonds (distance) C4'-P energy: -44.717 bonds (distance) P-C4' energy: -49.320 flat angles C4'-P-C4' energy: -35.895 flat angles P-C4'-P energy: -27.090 tors. eta vs tors. theta energy: -44.770 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: 6 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -504.742062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.742062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.742062 (E_RNA) where: Base-Base interactions energy: -322.082 where: short stacking energy: -166.681 Base-Backbone interact. energy: -0.466 local terms energy: -182.194453 where: bonds (distance) C4'-P energy: -36.150 bonds (distance) P-C4' energy: -41.158 flat angles C4'-P-C4' energy: -38.279 flat angles P-C4'-P energy: -23.143 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: 8, replica: 9 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -339.885760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.885760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.885760 (E_RNA) where: Base-Base interactions energy: -191.133 where: short stacking energy: -122.086 Base-Backbone interact. energy: -1.485 local terms energy: -147.268386 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -38.004 flat angles C4'-P-C4' energy: -40.959 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -16.248 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: 9, replica: 1 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -336.019958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.019958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.019958 (E_RNA) where: Base-Base interactions energy: -191.945 where: short stacking energy: -101.197 Base-Backbone interact. energy: -0.511 local terms energy: -143.564715 where: bonds (distance) C4'-P energy: -32.881 bonds (distance) P-C4' energy: -48.707 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -5.019 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: 10, replica: 8 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -202.031623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.031623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.031623 (E_RNA) where: Base-Base interactions energy: -83.586 where: short stacking energy: -68.131 Base-Backbone interact. energy: -1.025 local terms energy: -117.420215 where: bonds (distance) C4'-P energy: -35.232 bonds (distance) P-C4' energy: -36.190 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -14.053 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: 1, replica: 2 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -798.671450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.671450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.671450 (E_RNA) where: Base-Base interactions energy: -541.233 where: short stacking energy: -271.988 Base-Backbone interact. energy: -1.232 local terms energy: -256.206802 where: bonds (distance) C4'-P energy: -43.286 bonds (distance) P-C4' energy: -48.169 flat angles C4'-P-C4' energy: -51.665 flat angles P-C4'-P energy: -36.969 tors. eta vs tors. theta energy: -76.118 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: 2, replica: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -738.187721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.187721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.187721 (E_RNA) where: Base-Base interactions energy: -492.310 where: short stacking energy: -238.454 Base-Backbone interact. energy: 0.555 local terms energy: -246.432129 where: bonds (distance) C4'-P energy: -45.067 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -48.653 flat angles P-C4'-P energy: -38.009 tors. eta vs tors. theta energy: -69.981 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: 3, replica: 3 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -713.173858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.173858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.173858 (E_RNA) where: Base-Base interactions energy: -468.487 where: short stacking energy: -232.559 Base-Backbone interact. energy: -1.505 local terms energy: -243.181763 where: bonds (distance) C4'-P energy: -45.980 bonds (distance) P-C4' energy: -51.199 flat angles C4'-P-C4' energy: -44.613 flat angles P-C4'-P energy: -30.463 tors. eta vs tors. theta energy: -70.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -707.456454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.456454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.456454 (E_RNA) where: Base-Base interactions energy: -488.118 where: short stacking energy: -217.800 Base-Backbone interact. energy: -0.315 local terms energy: -219.023508 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -35.607 flat angles C4'-P-C4' energy: -49.905 flat angles P-C4'-P energy: -31.716 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: 5, replica: 4 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -618.523619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.523619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.523619 (E_RNA) where: Base-Base interactions energy: -434.124 where: short stacking energy: -187.893 Base-Backbone interact. energy: 0.848 local terms energy: -185.248044 where: bonds (distance) C4'-P energy: -38.170 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -45.107 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -48.346 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: 6, replica: 10 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -542.849484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.849484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.849484 (E_RNA) where: Base-Base interactions energy: -350.338 where: short stacking energy: -156.904 Base-Backbone interact. energy: 4.411 local terms energy: -196.922656 where: bonds (distance) C4'-P energy: -36.212 bonds (distance) P-C4' energy: -41.908 flat angles C4'-P-C4' energy: -47.941 flat angles P-C4'-P energy: -30.645 tors. eta vs tors. theta energy: -40.217 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: 6 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -510.401466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.401466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.401466 (E_RNA) where: Base-Base interactions energy: -314.181 where: short stacking energy: -157.952 Base-Backbone interact. energy: -0.821 local terms energy: -195.399823 where: bonds (distance) C4'-P energy: -39.906 bonds (distance) P-C4' energy: -43.280 flat angles C4'-P-C4' energy: -42.661 flat angles P-C4'-P energy: -27.672 tors. eta vs tors. theta energy: -41.880 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: 8, replica: 9 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -315.284899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.284899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.284899 (E_RNA) where: Base-Base interactions energy: -157.799 where: short stacking energy: -94.392 Base-Backbone interact. energy: -0.449 local terms energy: -157.037279 where: bonds (distance) C4'-P energy: -42.627 bonds (distance) P-C4' energy: -44.110 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -16.099 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: 9, replica: 1 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -292.589019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.589019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.589019 (E_RNA) where: Base-Base interactions energy: -161.669 where: short stacking energy: -88.476 Base-Backbone interact. energy: -0.390 local terms energy: -130.530135 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -43.047 flat angles C4'-P-C4' energy: -38.471 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -0.311 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: 8 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -211.853941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.853941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.853941 (E_RNA) where: Base-Base interactions energy: -96.394 where: short stacking energy: -79.824 Base-Backbone interact. energy: -1.442 local terms energy: -114.018367 where: bonds (distance) C4'-P energy: -36.472 bonds (distance) P-C4' energy: -38.469 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: 13.184 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: 2 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -786.784912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.784912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.784912 (E_RNA) where: Base-Base interactions energy: -543.692 where: short stacking energy: -244.332 Base-Backbone interact. energy: -0.111 local terms energy: -242.982391 where: bonds (distance) C4'-P energy: -40.099 bonds (distance) P-C4' energy: -48.661 flat angles C4'-P-C4' energy: -51.071 flat angles P-C4'-P energy: -30.463 tors. eta vs tors. theta energy: -72.688 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: 2, replica: 7 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -729.356379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.356379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.356379 (E_RNA) where: Base-Base interactions energy: -482.212 where: short stacking energy: -228.245 Base-Backbone interact. energy: 0.786 local terms energy: -247.930416 where: bonds (distance) C4'-P energy: -48.047 bonds (distance) P-C4' energy: -47.406 flat angles C4'-P-C4' energy: -49.333 flat angles P-C4'-P energy: -37.714 tors. eta vs tors. theta energy: -65.430 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: 5 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -703.946494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.946494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.946494 (E_RNA) where: Base-Base interactions energy: -488.490 where: short stacking energy: -205.241 Base-Backbone interact. energy: -0.513 local terms energy: -214.943252 where: bonds (distance) C4'-P energy: -38.216 bonds (distance) P-C4' energy: -44.648 flat angles C4'-P-C4' energy: -49.383 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -56.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -705.667419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.667419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.667419 (E_RNA) where: Base-Base interactions energy: -476.983 where: short stacking energy: -229.679 Base-Backbone interact. energy: 0.505 local terms energy: -229.189462 where: bonds (distance) C4'-P energy: -41.683 bonds (distance) P-C4' energy: -32.332 flat angles C4'-P-C4' energy: -47.796 flat angles P-C4'-P energy: -36.076 tors. eta vs tors. theta energy: -71.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -683.979355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.979355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.979355 (E_RNA) where: Base-Base interactions energy: -464.799 where: short stacking energy: -208.899 Base-Backbone interact. energy: -0.661 local terms energy: -218.518769 where: bonds (distance) C4'-P energy: -35.782 bonds (distance) P-C4' energy: -40.341 flat angles C4'-P-C4' energy: -51.395 flat angles P-C4'-P energy: -39.871 tors. eta vs tors. theta energy: -51.131 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: 6, replica: 10 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -565.171986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.171986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.171986 (E_RNA) where: Base-Base interactions energy: -374.203 where: short stacking energy: -174.957 Base-Backbone interact. energy: -1.818 local terms energy: -189.151013 where: bonds (distance) C4'-P energy: -31.460 bonds (distance) P-C4' energy: -38.845 flat angles C4'-P-C4' energy: -48.860 flat angles P-C4'-P energy: -26.983 tors. eta vs tors. theta energy: -43.003 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: 6 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -488.792903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.792903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.792903 (E_RNA) where: Base-Base interactions energy: -306.592 where: short stacking energy: -157.568 Base-Backbone interact. energy: -0.340 local terms energy: -181.860700 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -35.517 flat angles C4'-P-C4' energy: -37.468 flat angles P-C4'-P energy: -29.594 tors. eta vs tors. theta energy: -48.703 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: 8, replica: 9 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -367.522976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.522976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.522976 (E_RNA) where: Base-Base interactions energy: -196.801 where: short stacking energy: -115.544 Base-Backbone interact. energy: 2.161 local terms energy: -172.882676 where: bonds (distance) C4'-P energy: -37.365 bonds (distance) P-C4' energy: -40.939 flat angles C4'-P-C4' energy: -39.969 flat angles P-C4'-P energy: -31.660 tors. eta vs tors. theta energy: -22.950 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: 1 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -320.004233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.004233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.004233 (E_RNA) where: Base-Base interactions energy: -170.552 where: short stacking energy: -117.522 Base-Backbone interact. energy: -0.312 local terms energy: -149.140907 where: bonds (distance) C4'-P energy: -31.606 bonds (distance) P-C4' energy: -37.001 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -24.467 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: 8 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -227.093661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.093661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.093661 (E_RNA) where: Base-Base interactions energy: -86.260 where: short stacking energy: -75.670 Base-Backbone interact. energy: -0.596 local terms energy: -140.237980 where: bonds (distance) C4'-P energy: -37.160 bonds (distance) P-C4' energy: -36.356 flat angles C4'-P-C4' energy: -38.023 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -10.082 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: 2 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -777.999909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.999909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.999909 (E_RNA) where: Base-Base interactions energy: -528.455 where: short stacking energy: -242.761 Base-Backbone interact. energy: -0.496 local terms energy: -249.048711 where: bonds (distance) C4'-P energy: -45.346 bonds (distance) P-C4' energy: -43.062 flat angles C4'-P-C4' energy: -48.153 flat angles P-C4'-P energy: -39.684 tors. eta vs tors. theta energy: -72.804 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: 7 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -732.417466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.417466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.417466 (E_RNA) where: Base-Base interactions energy: -469.556 where: short stacking energy: -236.779 Base-Backbone interact. energy: -1.957 local terms energy: -260.904951 where: bonds (distance) C4'-P energy: -45.559 bonds (distance) P-C4' energy: -52.047 flat angles C4'-P-C4' energy: -53.864 flat angles P-C4'-P energy: -35.411 tors. eta vs tors. theta energy: -74.025 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: 5 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -710.326130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.326130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.326130 (E_RNA) where: Base-Base interactions energy: -498.133 where: short stacking energy: -228.141 Base-Backbone interact. energy: -0.795 local terms energy: -211.397576 where: bonds (distance) C4'-P energy: -38.734 bonds (distance) P-C4' energy: -45.952 flat angles C4'-P-C4' energy: -43.381 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -56.592 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: 4, replica: 4 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -677.427178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.427178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.427178 (E_RNA) where: Base-Base interactions energy: -461.490 where: short stacking energy: -211.176 Base-Backbone interact. energy: -0.312 local terms energy: -215.624859 where: bonds (distance) C4'-P energy: -38.017 bonds (distance) P-C4' energy: -39.893 flat angles C4'-P-C4' energy: -48.253 flat angles P-C4'-P energy: -38.200 tors. eta vs tors. theta energy: -51.262 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: 3 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -685.915847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.915847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.915847 (E_RNA) where: Base-Base interactions energy: -456.479 where: short stacking energy: -220.821 Base-Backbone interact. energy: -1.556 local terms energy: -227.880484 where: bonds (distance) C4'-P energy: -39.552 bonds (distance) P-C4' energy: -44.147 flat angles C4'-P-C4' energy: -52.226 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -64.433 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: 6 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -536.422406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.422406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.422406 (E_RNA) where: Base-Base interactions energy: -328.191 where: short stacking energy: -173.304 Base-Backbone interact. energy: -0.495 local terms energy: -207.737201 where: bonds (distance) C4'-P energy: -46.198 bonds (distance) P-C4' energy: -35.169 flat angles C4'-P-C4' energy: -50.186 flat angles P-C4'-P energy: -30.350 tors. eta vs tors. theta energy: -45.833 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: 7, replica: 10 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -524.755460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.755460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.755460 (E_RNA) where: Base-Base interactions energy: -339.522 where: short stacking energy: -145.308 Base-Backbone interact. energy: -0.336 local terms energy: -184.896812 where: bonds (distance) C4'-P energy: -39.848 bonds (distance) P-C4' energy: -42.946 flat angles C4'-P-C4' energy: -39.319 flat angles P-C4'-P energy: -30.340 tors. eta vs tors. theta energy: -32.444 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: 8, replica: 1 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -327.408409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.408409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.408409 (E_RNA) where: Base-Base interactions energy: -179.495 where: short stacking energy: -98.260 Base-Backbone interact. energy: -1.476 local terms energy: -146.436872 where: bonds (distance) C4'-P energy: -36.924 bonds (distance) P-C4' energy: -43.102 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -11.033 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: 9, replica: 9 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -365.788507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.788507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.788507 (E_RNA) where: Base-Base interactions energy: -200.596 where: short stacking energy: -101.434 Base-Backbone interact. energy: -1.455 local terms energy: -163.736857 where: bonds (distance) C4'-P energy: -43.676 bonds (distance) P-C4' energy: -45.100 flat angles C4'-P-C4' energy: -41.538 flat angles P-C4'-P energy: -27.867 tors. eta vs tors. theta energy: -5.556 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: 8 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -214.361453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.361453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.361453 (E_RNA) where: Base-Base interactions energy: -93.891 where: short stacking energy: -54.608 Base-Backbone interact. energy: -1.753 local terms energy: -118.716943 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -36.338 flat angles C4'-P-C4' energy: -34.328 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: 2.423 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: 1, replica: 2 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -786.134284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.134284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.134284 (E_RNA) where: Base-Base interactions energy: -538.040 where: short stacking energy: -257.459 Base-Backbone interact. energy: -2.018 local terms energy: -246.076101 where: bonds (distance) C4'-P energy: -42.693 bonds (distance) P-C4' energy: -49.821 flat angles C4'-P-C4' energy: -47.978 flat angles P-C4'-P energy: -30.698 tors. eta vs tors. theta energy: -74.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -726.255426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.255426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.255426 (E_RNA) where: Base-Base interactions energy: -479.604 where: short stacking energy: -253.754 Base-Backbone interact. energy: -0.955 local terms energy: -245.696683 where: bonds (distance) C4'-P energy: -44.302 bonds (distance) P-C4' energy: -46.166 flat angles C4'-P-C4' energy: -48.641 flat angles P-C4'-P energy: -35.271 tors. eta vs tors. theta energy: -71.316 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: 5 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -716.980820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.980820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.980820 (E_RNA) where: Base-Base interactions energy: -487.173 where: short stacking energy: -210.789 Base-Backbone interact. energy: -0.408 local terms energy: -229.399817 where: bonds (distance) C4'-P energy: -34.264 bonds (distance) P-C4' energy: -46.947 flat angles C4'-P-C4' energy: -48.314 flat angles P-C4'-P energy: -39.188 tors. eta vs tors. theta energy: -60.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -665.071822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.071822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.071822 (E_RNA) where: Base-Base interactions energy: -431.077 where: short stacking energy: -199.384 Base-Backbone interact. energy: -1.216 local terms energy: -232.778682 where: bonds (distance) C4'-P energy: -41.092 bonds (distance) P-C4' energy: -48.366 flat angles C4'-P-C4' energy: -51.414 flat angles P-C4'-P energy: -33.434 tors. eta vs tors. theta energy: -58.473 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: 5, replica: 3 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -674.209444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.209444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.209444 (E_RNA) where: Base-Base interactions energy: -442.462 where: short stacking energy: -219.107 Base-Backbone interact. energy: -0.631 local terms energy: -231.115897 where: bonds (distance) C4'-P energy: -42.729 bonds (distance) P-C4' energy: -42.387 flat angles C4'-P-C4' energy: -46.979 flat angles P-C4'-P energy: -33.908 tors. eta vs tors. theta energy: -65.112 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: 6, replica: 6 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -565.601906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.601906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.601906 (E_RNA) where: Base-Base interactions energy: -367.790 where: short stacking energy: -187.793 Base-Backbone interact. energy: -1.340 local terms energy: -196.471811 where: bonds (distance) C4'-P energy: -38.682 bonds (distance) P-C4' energy: -42.178 flat angles C4'-P-C4' energy: -42.689 flat angles P-C4'-P energy: -29.236 tors. eta vs tors. theta energy: -43.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -510.405407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.405407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.405407 (E_RNA) where: Base-Base interactions energy: -298.159 where: short stacking energy: -158.477 Base-Backbone interact. energy: -1.044 local terms energy: -211.202613 where: bonds (distance) C4'-P energy: -45.730 bonds (distance) P-C4' energy: -50.857 flat angles C4'-P-C4' energy: -38.600 flat angles P-C4'-P energy: -28.290 tors. eta vs tors. theta energy: -47.725 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: 8, replica: 1 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -339.127125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.127125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.127125 (E_RNA) where: Base-Base interactions energy: -193.712 where: short stacking energy: -103.841 Base-Backbone interact. energy: -2.101 local terms energy: -143.314191 where: bonds (distance) C4'-P energy: -35.575 bonds (distance) P-C4' energy: -39.422 flat angles C4'-P-C4' energy: -35.502 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -5.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -350.790310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.790310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.790310 (E_RNA) where: Base-Base interactions energy: -195.487 where: short stacking energy: -99.653 Base-Backbone interact. energy: 0.971 local terms energy: -156.275165 where: bonds (distance) C4'-P energy: -40.045 bonds (distance) P-C4' energy: -38.771 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -16.704 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: 8 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -211.615679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.615679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.615679 (E_RNA) where: Base-Base interactions energy: -79.944 where: short stacking energy: -64.990 Base-Backbone interact. energy: -3.121 local terms energy: -128.551019 where: bonds (distance) C4'-P energy: -38.937 bonds (distance) P-C4' energy: -35.939 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -3.647 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: 1, replica: 2 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -803.649919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.649919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.649919 (E_RNA) where: Base-Base interactions energy: -537.443 where: short stacking energy: -257.975 Base-Backbone interact. energy: -0.885 local terms energy: -265.321320 where: bonds (distance) C4'-P energy: -49.403 bonds (distance) P-C4' energy: -51.477 flat angles C4'-P-C4' energy: -53.471 flat angles P-C4'-P energy: -33.098 tors. eta vs tors. theta energy: -77.872 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: 7 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -714.082636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.082636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.082636 (E_RNA) where: Base-Base interactions energy: -474.870 where: short stacking energy: -231.082 Base-Backbone interact. energy: -0.884 local terms energy: -238.328680 where: bonds (distance) C4'-P energy: -38.871 bonds (distance) P-C4' energy: -51.133 flat angles C4'-P-C4' energy: -50.341 flat angles P-C4'-P energy: -31.340 tors. eta vs tors. theta energy: -66.644 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: 5 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -708.043232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.043232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.043232 (E_RNA) where: Base-Base interactions energy: -485.180 where: short stacking energy: -227.193 Base-Backbone interact. energy: 0.905 local terms energy: -223.768370 where: bonds (distance) C4'-P energy: -46.259 bonds (distance) P-C4' energy: -40.423 flat angles C4'-P-C4' energy: -44.519 flat angles P-C4'-P energy: -34.907 tors. eta vs tors. theta energy: -57.661 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: 4, replica: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -695.545804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.545804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.545804 (E_RNA) where: Base-Base interactions energy: -462.718 where: short stacking energy: -219.893 Base-Backbone interact. energy: -0.694 local terms energy: -232.134621 where: bonds (distance) C4'-P energy: -44.056 bonds (distance) P-C4' energy: -38.727 flat angles C4'-P-C4' energy: -53.025 flat angles P-C4'-P energy: -32.789 tors. eta vs tors. theta energy: -63.538 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: 5, replica: 4 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -636.753937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.753937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.753937 (E_RNA) where: Base-Base interactions energy: -417.686 where: short stacking energy: -202.886 Base-Backbone interact. energy: -1.622 local terms energy: -217.446144 where: bonds (distance) C4'-P energy: -35.107 bonds (distance) P-C4' energy: -42.895 flat angles C4'-P-C4' energy: -48.537 flat angles P-C4'-P energy: -34.114 tors. eta vs tors. theta energy: -56.793 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: 10 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -582.634745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.634745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.634745 (E_RNA) where: Base-Base interactions energy: -392.159 where: short stacking energy: -176.618 Base-Backbone interact. energy: 0.600 local terms energy: -191.075323 where: bonds (distance) C4'-P energy: -33.425 bonds (distance) P-C4' energy: -36.802 flat angles C4'-P-C4' energy: -38.435 flat angles P-C4'-P energy: -33.322 tors. eta vs tors. theta energy: -49.092 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: 7, replica: 6 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -515.902535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.902535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.902535 (E_RNA) where: Base-Base interactions energy: -312.216 where: short stacking energy: -171.542 Base-Backbone interact. energy: 1.772 local terms energy: -205.458444 where: bonds (distance) C4'-P energy: -43.360 bonds (distance) P-C4' energy: -43.805 flat angles C4'-P-C4' energy: -37.144 flat angles P-C4'-P energy: -33.349 tors. eta vs tors. theta energy: -47.801 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: 8, replica: 9 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -373.512981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.512981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.512981 (E_RNA) where: Base-Base interactions energy: -200.763 where: short stacking energy: -97.237 Base-Backbone interact. energy: -1.965 local terms energy: -170.784751 where: bonds (distance) C4'-P energy: -39.077 bonds (distance) P-C4' energy: -46.722 flat angles C4'-P-C4' energy: -38.205 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -24.342 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: 9, replica: 1 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -301.636322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.636322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.636322 (E_RNA) where: Base-Base interactions energy: -153.011 where: short stacking energy: -86.213 Base-Backbone interact. energy: 1.407 local terms energy: -150.032978 where: bonds (distance) C4'-P energy: -37.757 bonds (distance) P-C4' energy: -40.122 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -19.798 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: 8 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -194.393514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.393514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.393514 (E_RNA) where: Base-Base interactions energy: -69.537 where: short stacking energy: -65.722 Base-Backbone interact. energy: -1.923 local terms energy: -122.933848 where: bonds (distance) C4'-P energy: -39.961 bonds (distance) P-C4' energy: -34.380 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -1.996 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: 1, replica: 2 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -794.478490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.478490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.478490 (E_RNA) where: Base-Base interactions energy: -548.483 where: short stacking energy: -257.431 Base-Backbone interact. energy: -1.069 local terms energy: -244.926941 where: bonds (distance) C4'-P energy: -39.970 bonds (distance) P-C4' energy: -43.072 flat angles C4'-P-C4' energy: -52.707 flat angles P-C4'-P energy: -31.489 tors. eta vs tors. theta energy: -77.688 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: 2, replica: 7 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -725.149029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.149029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.149029 (E_RNA) where: Base-Base interactions energy: -475.433 where: short stacking energy: -229.109 Base-Backbone interact. energy: -0.691 local terms energy: -249.024665 where: bonds (distance) C4'-P energy: -45.096 bonds (distance) P-C4' energy: -48.388 flat angles C4'-P-C4' energy: -49.020 flat angles P-C4'-P energy: -35.241 tors. eta vs tors. theta energy: -71.280 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: 5 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -709.245854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.245854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.245854 (E_RNA) where: Base-Base interactions energy: -484.338 where: short stacking energy: -225.784 Base-Backbone interact. energy: -1.307 local terms energy: -223.600395 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -41.163 flat angles C4'-P-C4' energy: -54.662 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -61.984 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: 4, replica: 3 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -683.610942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.610942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.610942 (E_RNA) where: Base-Base interactions energy: -446.670 where: short stacking energy: -218.842 Base-Backbone interact. energy: 1.708 local terms energy: -238.648428 where: bonds (distance) C4'-P energy: -49.471 bonds (distance) P-C4' energy: -36.403 flat angles C4'-P-C4' energy: -44.708 flat angles P-C4'-P energy: -37.332 tors. eta vs tors. theta energy: -70.734 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: 5, replica: 4 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -632.266153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.266153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.266153 (E_RNA) where: Base-Base interactions energy: -422.141 where: short stacking energy: -194.421 Base-Backbone interact. energy: 0.154 local terms energy: -210.278853 where: bonds (distance) C4'-P energy: -42.614 bonds (distance) P-C4' energy: -38.851 flat angles C4'-P-C4' energy: -43.721 flat angles P-C4'-P energy: -32.935 tors. eta vs tors. theta energy: -52.158 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: 6, replica: 10 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -602.260575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.260575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.260575 (E_RNA) where: Base-Base interactions energy: -395.929 where: short stacking energy: -184.209 Base-Backbone interact. energy: -0.150 local terms energy: -206.181715 where: bonds (distance) C4'-P energy: -40.976 bonds (distance) P-C4' energy: -33.603 flat angles C4'-P-C4' energy: -48.119 flat angles P-C4'-P energy: -30.520 tors. eta vs tors. theta energy: -52.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -540.042447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.042447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.042447 (E_RNA) where: Base-Base interactions energy: -352.462 where: short stacking energy: -191.280 Base-Backbone interact. energy: 0.570 local terms energy: -188.150394 where: bonds (distance) C4'-P energy: -34.508 bonds (distance) P-C4' energy: -32.075 flat angles C4'-P-C4' energy: -47.490 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -50.934 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: 9 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -376.093753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.093753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.093753 (E_RNA) where: Base-Base interactions energy: -214.309 where: short stacking energy: -123.701 Base-Backbone interact. energy: -0.687 local terms energy: -161.098124 where: bonds (distance) C4'-P energy: -38.905 bonds (distance) P-C4' energy: -39.741 flat angles C4'-P-C4' energy: -35.874 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -24.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -322.852343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.852343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.852343 (E_RNA) where: Base-Base interactions energy: -178.379 where: short stacking energy: -105.532 Base-Backbone interact. energy: -0.300 local terms energy: -144.173121 where: bonds (distance) C4'-P energy: -39.070 bonds (distance) P-C4' energy: -46.669 flat angles C4'-P-C4' energy: -35.542 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -8.883 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: 10, replica: 8 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -213.379760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.379760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.379760 (E_RNA) where: Base-Base interactions energy: -80.601 where: short stacking energy: -47.770 Base-Backbone interact. energy: -1.059 local terms energy: -131.719117 where: bonds (distance) C4'-P energy: -34.871 bonds (distance) P-C4' energy: -44.940 flat angles C4'-P-C4' energy: -38.069 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: 8.610 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: 1, replica: 2 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -791.248227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.248227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.248227 (E_RNA) where: Base-Base interactions energy: -546.240 where: short stacking energy: -248.612 Base-Backbone interact. energy: 0.395 local terms energy: -245.403167 where: bonds (distance) C4'-P energy: -42.029 bonds (distance) P-C4' energy: -38.820 flat angles C4'-P-C4' energy: -50.319 flat angles P-C4'-P energy: -39.504 tors. eta vs tors. theta energy: -74.730 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: 7 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -731.007155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.007155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.007155 (E_RNA) where: Base-Base interactions energy: -488.808 where: short stacking energy: -243.570 Base-Backbone interact. energy: -1.741 local terms energy: -240.458287 where: bonds (distance) C4'-P energy: -41.239 bonds (distance) P-C4' energy: -41.348 flat angles C4'-P-C4' energy: -52.240 flat angles P-C4'-P energy: -36.976 tors. eta vs tors. theta energy: -68.655 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: 5 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -713.885536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.885536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.885536 (E_RNA) where: Base-Base interactions energy: -491.719 where: short stacking energy: -202.909 Base-Backbone interact. energy: -0.861 local terms energy: -221.306343 where: bonds (distance) C4'-P energy: -41.853 bonds (distance) P-C4' energy: -49.747 flat angles C4'-P-C4' energy: -49.100 flat angles P-C4'-P energy: -32.410 tors. eta vs tors. theta energy: -48.196 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: 4, replica: 3 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -695.105157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.105157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.105157 (E_RNA) where: Base-Base interactions energy: -470.227 where: short stacking energy: -213.679 Base-Backbone interact. energy: -0.770 local terms energy: -224.108804 where: bonds (distance) C4'-P energy: -42.911 bonds (distance) P-C4' energy: -37.225 flat angles C4'-P-C4' energy: -48.576 flat angles P-C4'-P energy: -31.141 tors. eta vs tors. theta energy: -64.256 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: 5, replica: 4 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -622.460640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.460640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.460640 (E_RNA) where: Base-Base interactions energy: -439.252 where: short stacking energy: -196.275 Base-Backbone interact. energy: 0.936 local terms energy: -184.144692 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -35.526 flat angles C4'-P-C4' energy: -39.507 flat angles P-C4'-P energy: -29.676 tors. eta vs tors. theta energy: -49.457 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: 6, replica: 10 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -582.027528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.027528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.027528 (E_RNA) where: Base-Base interactions energy: -376.350 where: short stacking energy: -173.097 Base-Backbone interact. energy: -1.350 local terms energy: -204.327364 where: bonds (distance) C4'-P energy: -41.110 bonds (distance) P-C4' energy: -35.698 flat angles C4'-P-C4' energy: -41.987 flat angles P-C4'-P energy: -30.321 tors. eta vs tors. theta energy: -55.212 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: 7, replica: 6 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -528.482633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.482633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.482633 (E_RNA) where: Base-Base interactions energy: -327.298 where: short stacking energy: -174.410 Base-Backbone interact. energy: -0.397 local terms energy: -200.788071 where: bonds (distance) C4'-P energy: -42.080 bonds (distance) P-C4' energy: -39.277 flat angles C4'-P-C4' energy: -46.510 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -46.525 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: 8, replica: 9 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -412.649584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.649584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.649584 (E_RNA) where: Base-Base interactions energy: -237.767 where: short stacking energy: -129.477 Base-Backbone interact. energy: 0.633 local terms energy: -175.515793 where: bonds (distance) C4'-P energy: -33.660 bonds (distance) P-C4' energy: -36.947 flat angles C4'-P-C4' energy: -48.870 flat angles P-C4'-P energy: -27.805 tors. eta vs tors. theta energy: -28.234 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: 1 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -333.995714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.995714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.995714 (E_RNA) where: Base-Base interactions energy: -191.779 where: short stacking energy: -116.403 Base-Backbone interact. energy: -0.162 local terms energy: -142.055366 where: bonds (distance) C4'-P energy: -33.457 bonds (distance) P-C4' energy: -40.829 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -25.866 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: 10, replica: 8 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -197.918707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.918707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.918707 (E_RNA) where: Base-Base interactions energy: -78.863 where: short stacking energy: -77.932 Base-Backbone interact. energy: 0.389 local terms energy: -119.444486 where: bonds (distance) C4'-P energy: -36.557 bonds (distance) P-C4' energy: -47.827 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -11.603 tors. eta vs tors. theta energy: 3.557 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: 1, replica: 2 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -789.522249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.522249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.522249 (E_RNA) where: Base-Base interactions energy: -546.699 where: short stacking energy: -240.853 Base-Backbone interact. energy: -0.935 local terms energy: -241.887677 where: bonds (distance) C4'-P energy: -43.677 bonds (distance) P-C4' energy: -46.122 flat angles C4'-P-C4' energy: -46.226 flat angles P-C4'-P energy: -31.285 tors. eta vs tors. theta energy: -74.578 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: 2, replica: 7 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -724.668159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.668159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.668159 (E_RNA) where: Base-Base interactions energy: -484.357 where: short stacking energy: -231.371 Base-Backbone interact. energy: -1.130 local terms energy: -239.181141 where: bonds (distance) C4'-P energy: -44.960 bonds (distance) P-C4' energy: -41.235 flat angles C4'-P-C4' energy: -48.325 flat angles P-C4'-P energy: -40.572 tors. eta vs tors. theta energy: -64.089 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: 3 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -689.528290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.528290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.528290 (E_RNA) where: Base-Base interactions energy: -455.963 where: short stacking energy: -215.175 Base-Backbone interact. energy: -0.787 local terms energy: -232.778133 where: bonds (distance) C4'-P energy: -41.144 bonds (distance) P-C4' energy: -46.006 flat angles C4'-P-C4' energy: -50.086 flat angles P-C4'-P energy: -32.884 tors. eta vs tors. theta energy: -62.658 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: 5 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -677.050774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.050774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.050774 (E_RNA) where: Base-Base interactions energy: -451.859 where: short stacking energy: -219.112 Base-Backbone interact. energy: -0.303 local terms energy: -224.888773 where: bonds (distance) C4'-P energy: -40.393 bonds (distance) P-C4' energy: -42.500 flat angles C4'-P-C4' energy: -52.686 flat angles P-C4'-P energy: -28.641 tors. eta vs tors. theta energy: -60.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -629.367130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.367130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.367130 (E_RNA) where: Base-Base interactions energy: -416.940 where: short stacking energy: -190.386 Base-Backbone interact. energy: -0.510 local terms energy: -211.917912 where: bonds (distance) C4'-P energy: -39.721 bonds (distance) P-C4' energy: -45.550 flat angles C4'-P-C4' energy: -46.369 flat angles P-C4'-P energy: -28.370 tors. eta vs tors. theta energy: -51.908 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: 6, replica: 10 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -577.697114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.697114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.697114 (E_RNA) where: Base-Base interactions energy: -371.855 where: short stacking energy: -176.573 Base-Backbone interact. energy: -0.769 local terms energy: -205.073708 where: bonds (distance) C4'-P energy: -35.286 bonds (distance) P-C4' energy: -48.624 flat angles C4'-P-C4' energy: -41.091 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -53.630 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: 9 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -435.272836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.272836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.272836 (E_RNA) where: Base-Base interactions energy: -255.666 where: short stacking energy: -136.705 Base-Backbone interact. energy: -3.086 local terms energy: -176.520865 where: bonds (distance) C4'-P energy: -39.770 bonds (distance) P-C4' energy: -42.625 flat angles C4'-P-C4' energy: -46.293 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -25.835 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: 6 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -426.071479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.071479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.071479 (E_RNA) where: Base-Base interactions energy: -246.279 where: short stacking energy: -131.340 Base-Backbone interact. energy: 0.766 local terms energy: -180.558353 where: bonds (distance) C4'-P energy: -36.803 bonds (distance) P-C4' energy: -45.705 flat angles C4'-P-C4' energy: -46.063 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -27.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -351.747087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.747087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.747087 (E_RNA) where: Base-Base interactions energy: -197.781 where: short stacking energy: -111.796 Base-Backbone interact. energy: 0.486 local terms energy: -154.452217 where: bonds (distance) C4'-P energy: -39.228 bonds (distance) P-C4' energy: -36.411 flat angles C4'-P-C4' energy: -39.095 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -18.684 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: 10, replica: 8 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -218.143181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.143181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.143181 (E_RNA) where: Base-Base interactions energy: -94.755 where: short stacking energy: -72.278 Base-Backbone interact. energy: -1.543 local terms energy: -121.845322 where: bonds (distance) C4'-P energy: -39.229 bonds (distance) P-C4' energy: -38.183 flat angles C4'-P-C4' energy: -38.052 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: 5.320 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: 1, replica: 2 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -826.167178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.167178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.167178 (E_RNA) where: Base-Base interactions energy: -570.974 where: short stacking energy: -254.608 Base-Backbone interact. energy: -0.404 local terms energy: -254.788959 where: bonds (distance) C4'-P energy: -49.050 bonds (distance) P-C4' energy: -43.397 flat angles C4'-P-C4' energy: -53.852 flat angles P-C4'-P energy: -33.202 tors. eta vs tors. theta energy: -75.288 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: 3 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -738.167867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.167867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.167867 (E_RNA) where: Base-Base interactions energy: -479.076 where: short stacking energy: -236.689 Base-Backbone interact. energy: -1.441 local terms energy: -257.651266 where: bonds (distance) C4'-P energy: -48.690 bonds (distance) P-C4' energy: -48.611 flat angles C4'-P-C4' energy: -47.362 flat angles P-C4'-P energy: -35.982 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: 3, replica: 7 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -699.401873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.401873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.401873 (E_RNA) where: Base-Base interactions energy: -461.313 where: short stacking energy: -235.235 Base-Backbone interact. energy: -0.692 local terms energy: -237.396822 where: bonds (distance) C4'-P energy: -46.104 bonds (distance) P-C4' energy: -42.883 flat angles C4'-P-C4' energy: -49.884 flat angles P-C4'-P energy: -30.762 tors. eta vs tors. theta energy: -67.765 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: 4, replica: 4 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -672.759044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.759044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.759044 (E_RNA) where: Base-Base interactions energy: -446.782 where: short stacking energy: -192.973 Base-Backbone interact. energy: -1.985 local terms energy: -223.992044 where: bonds (distance) C4'-P energy: -49.344 bonds (distance) P-C4' energy: -43.538 flat angles C4'-P-C4' energy: -41.997 flat angles P-C4'-P energy: -32.102 tors. eta vs tors. theta energy: -57.011 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: 5, replica: 5 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -672.492833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.492833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.492833 (E_RNA) where: Base-Base interactions energy: -473.786 where: short stacking energy: -213.154 Base-Backbone interact. energy: -0.351 local terms energy: -198.355441 where: bonds (distance) C4'-P energy: -34.029 bonds (distance) P-C4' energy: -40.957 flat angles C4'-P-C4' energy: -44.748 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -56.739 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: 6, replica: 10 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -541.357396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.357396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.357396 (E_RNA) where: Base-Base interactions energy: -351.218 where: short stacking energy: -174.895 Base-Backbone interact. energy: -2.079 local terms energy: -188.059945 where: bonds (distance) C4'-P energy: -32.989 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -40.306 flat angles P-C4'-P energy: -33.363 tors. eta vs tors. theta energy: -51.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -392.531200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.531200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.531200 (E_RNA) where: Base-Base interactions energy: -202.071 where: short stacking energy: -109.943 Base-Backbone interact. energy: -0.970 local terms energy: -189.490501 where: bonds (distance) C4'-P energy: -47.837 bonds (distance) P-C4' energy: -43.934 flat angles C4'-P-C4' energy: -41.488 flat angles P-C4'-P energy: -33.316 tors. eta vs tors. theta energy: -22.915 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: 6 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -462.948785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.948785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.948785 (E_RNA) where: Base-Base interactions energy: -287.972 where: short stacking energy: -141.573 Base-Backbone interact. energy: 2.447 local terms energy: -177.424271 where: bonds (distance) C4'-P energy: -36.355 bonds (distance) P-C4' energy: -35.517 flat angles C4'-P-C4' energy: -47.664 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -36.377 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: 9, replica: 1 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -354.698137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.698137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.698137 (E_RNA) where: Base-Base interactions energy: -210.860 where: short stacking energy: -101.771 Base-Backbone interact. energy: 1.619 local terms energy: -145.456514 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -47.136 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -14.777 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: 8 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -213.637620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.637620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.637620 (E_RNA) where: Base-Base interactions energy: -76.111 where: short stacking energy: -74.386 Base-Backbone interact. energy: 0.232 local terms energy: -137.757868 where: bonds (distance) C4'-P energy: -35.001 bonds (distance) P-C4' energy: -40.099 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -5.375 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: 1, replica: 2 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -811.551431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.551431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.551431 (E_RNA) where: Base-Base interactions energy: -555.767 where: short stacking energy: -257.125 Base-Backbone interact. energy: 1.068 local terms energy: -256.851693 where: bonds (distance) C4'-P energy: -46.893 bonds (distance) P-C4' energy: -45.539 flat angles C4'-P-C4' energy: -52.644 flat angles P-C4'-P energy: -37.850 tors. eta vs tors. theta energy: -73.925 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: 2, replica: 3 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -720.662749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.662749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.662749 (E_RNA) where: Base-Base interactions energy: -495.605 where: short stacking energy: -230.026 Base-Backbone interact. energy: -1.007 local terms energy: -224.051320 where: bonds (distance) C4'-P energy: -38.873 bonds (distance) P-C4' energy: -38.483 flat angles C4'-P-C4' energy: -46.433 flat angles P-C4'-P energy: -34.025 tors. eta vs tors. theta energy: -66.237 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: 3, replica: 7 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -684.281797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.281797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.281797 (E_RNA) where: Base-Base interactions energy: -446.981 where: short stacking energy: -210.684 Base-Backbone interact. energy: -0.909 local terms energy: -236.391287 where: bonds (distance) C4'-P energy: -43.051 bonds (distance) P-C4' energy: -35.449 flat angles C4'-P-C4' energy: -49.915 flat angles P-C4'-P energy: -39.882 tors. eta vs tors. theta energy: -68.095 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: 4 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -670.916850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.916850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.916850 (E_RNA) where: Base-Base interactions energy: -456.663 where: short stacking energy: -220.261 Base-Backbone interact. energy: -0.258 local terms energy: -213.995815 where: bonds (distance) C4'-P energy: -35.250 bonds (distance) P-C4' energy: -42.076 flat angles C4'-P-C4' energy: -49.098 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -60.345 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: 5 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -667.085761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.085761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.085761 (E_RNA) where: Base-Base interactions energy: -448.753 where: short stacking energy: -203.855 Base-Backbone interact. energy: -1.662 local terms energy: -216.671339 where: bonds (distance) C4'-P energy: -38.643 bonds (distance) P-C4' energy: -38.749 flat angles C4'-P-C4' energy: -48.646 flat angles P-C4'-P energy: -38.977 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: 10 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -594.458603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.458603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.458603 (E_RNA) where: Base-Base interactions energy: -382.966 where: short stacking energy: -186.496 Base-Backbone interact. energy: -0.545 local terms energy: -210.947346 where: bonds (distance) C4'-P energy: -43.474 bonds (distance) P-C4' energy: -38.013 flat angles C4'-P-C4' energy: -42.026 flat angles P-C4'-P energy: -33.418 tors. eta vs tors. theta energy: -54.016 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: 7, replica: 6 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -491.784434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.784434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.784434 (E_RNA) where: Base-Base interactions energy: -305.878 where: short stacking energy: -154.945 Base-Backbone interact. energy: -0.432 local terms energy: -185.475142 where: bonds (distance) C4'-P energy: -42.661 bonds (distance) P-C4' energy: -34.944 flat angles C4'-P-C4' energy: -43.983 flat angles P-C4'-P energy: -29.377 tors. eta vs tors. theta energy: -34.510 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: 8, replica: 9 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -330.177907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.177907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.177907 (E_RNA) where: Base-Base interactions energy: -171.490 where: short stacking energy: -99.510 Base-Backbone interact. energy: 0.058 local terms energy: -158.746374 where: bonds (distance) C4'-P energy: -35.461 bonds (distance) P-C4' energy: -48.475 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -18.448 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: 9, replica: 1 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -365.011862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.011862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.011862 (E_RNA) where: Base-Base interactions energy: -226.993 where: short stacking energy: -122.347 Base-Backbone interact. energy: -0.915 local terms energy: -137.103571 where: bonds (distance) C4'-P energy: -34.212 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -23.210 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: 10, replica: 8 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -200.933399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.933399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.933399 (E_RNA) where: Base-Base interactions energy: -79.261 where: short stacking energy: -69.736 Base-Backbone interact. energy: 0.191 local terms energy: -121.863461 where: bonds (distance) C4'-P energy: -40.595 bonds (distance) P-C4' energy: -44.239 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: 6.471 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: 2 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -826.500204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.500204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.500204 (E_RNA) where: Base-Base interactions energy: -570.196 where: short stacking energy: -258.101 Base-Backbone interact. energy: -0.149 local terms energy: -256.154869 where: bonds (distance) C4'-P energy: -47.829 bonds (distance) P-C4' energy: -46.534 flat angles C4'-P-C4' energy: -47.924 flat angles P-C4'-P energy: -36.427 tors. eta vs tors. theta energy: -77.441 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: 7 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -719.226053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.226053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.226053 (E_RNA) where: Base-Base interactions energy: -462.997 where: short stacking energy: -232.723 Base-Backbone interact. energy: -1.056 local terms energy: -255.172539 where: bonds (distance) C4'-P energy: -42.394 bonds (distance) P-C4' energy: -47.397 flat angles C4'-P-C4' energy: -54.443 flat angles P-C4'-P energy: -44.503 tors. eta vs tors. theta energy: -66.435 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: 3, replica: 3 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -696.423610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.423610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.423610 (E_RNA) where: Base-Base interactions energy: -459.232 where: short stacking energy: -203.408 Base-Backbone interact. energy: -1.990 local terms energy: -235.201599 where: bonds (distance) C4'-P energy: -47.812 bonds (distance) P-C4' energy: -45.772 flat angles C4'-P-C4' energy: -44.477 flat angles P-C4'-P energy: -30.301 tors. eta vs tors. theta energy: -66.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -662.988007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.988007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.988007 (E_RNA) where: Base-Base interactions energy: -454.376 where: short stacking energy: -196.869 Base-Backbone interact. energy: -0.594 local terms energy: -208.017673 where: bonds (distance) C4'-P energy: -35.415 bonds (distance) P-C4' energy: -42.982 flat angles C4'-P-C4' energy: -41.058 flat angles P-C4'-P energy: -35.402 tors. eta vs tors. theta energy: -53.161 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: 5, replica: 4 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -669.906831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.906831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.906831 (E_RNA) where: Base-Base interactions energy: -445.485 where: short stacking energy: -210.492 Base-Backbone interact. energy: -0.346 local terms energy: -224.076226 where: bonds (distance) C4'-P energy: -36.733 bonds (distance) P-C4' energy: -48.097 flat angles C4'-P-C4' energy: -53.997 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -60.078 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: 6, replica: 10 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -593.299380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.299380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.299380 (E_RNA) where: Base-Base interactions energy: -394.247 where: short stacking energy: -184.784 Base-Backbone interact. energy: -0.848 local terms energy: -198.204319 where: bonds (distance) C4'-P energy: -35.920 bonds (distance) P-C4' energy: -41.194 flat angles C4'-P-C4' energy: -45.369 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -50.110 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: 7, replica: 6 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -462.099442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.099442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.099442 (E_RNA) where: Base-Base interactions energy: -288.981 where: short stacking energy: -124.426 Base-Backbone interact. energy: 0.668 local terms energy: -173.786870 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -43.328 flat angles C4'-P-C4' energy: -45.823 flat angles P-C4'-P energy: -30.383 tors. eta vs tors. theta energy: -27.758 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: 8, replica: 1 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -351.504838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.504838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.504838 (E_RNA) where: Base-Base interactions energy: -214.508 where: short stacking energy: -115.050 Base-Backbone interact. energy: 0.059 local terms energy: -137.055963 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -40.200 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -12.202 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: 9 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -312.609086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.609086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.609086 (E_RNA) where: Base-Base interactions energy: -161.716 where: short stacking energy: -101.073 Base-Backbone interact. energy: -1.307 local terms energy: -149.586054 where: bonds (distance) C4'-P energy: -40.325 bonds (distance) P-C4' energy: -43.892 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -15.488 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: 8 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -203.878953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.878953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.878953 (E_RNA) where: Base-Base interactions energy: -69.811 where: short stacking energy: -61.531 Base-Backbone interact. energy: 0.608 local terms energy: -134.676687 where: bonds (distance) C4'-P energy: -39.403 bonds (distance) P-C4' energy: -44.029 flat angles C4'-P-C4' energy: -34.679 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -3.061 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: 1, replica: 2 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -825.256307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.256307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.256307 (E_RNA) where: Base-Base interactions energy: -573.701 where: short stacking energy: -255.466 Base-Backbone interact. energy: -1.298 local terms energy: -250.257601 where: bonds (distance) C4'-P energy: -47.056 bonds (distance) P-C4' energy: -43.249 flat angles C4'-P-C4' energy: -49.396 flat angles P-C4'-P energy: -36.894 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: 2, replica: 7 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -746.046790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.046790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.046790 (E_RNA) where: Base-Base interactions energy: -500.394 where: short stacking energy: -242.200 Base-Backbone interact. energy: -0.476 local terms energy: -245.176602 where: bonds (distance) C4'-P energy: -44.194 bonds (distance) P-C4' energy: -42.140 flat angles C4'-P-C4' energy: -46.829 flat angles P-C4'-P energy: -34.932 tors. eta vs tors. theta energy: -77.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -716.753562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.753562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.753562 (E_RNA) where: Base-Base interactions energy: -472.780 where: short stacking energy: -224.150 Base-Backbone interact. energy: -1.248 local terms energy: -242.725801 where: bonds (distance) C4'-P energy: -38.519 bonds (distance) P-C4' energy: -50.525 flat angles C4'-P-C4' energy: -48.837 flat angles P-C4'-P energy: -36.408 tors. eta vs tors. theta energy: -68.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -671.364055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.364055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.364055 (E_RNA) where: Base-Base interactions energy: -453.242 where: short stacking energy: -213.078 Base-Backbone interact. energy: 1.555 local terms energy: -219.677493 where: bonds (distance) C4'-P energy: -45.288 bonds (distance) P-C4' energy: -47.366 flat angles C4'-P-C4' energy: -48.083 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -56.419 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: 5, replica: 10 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -595.935074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.935074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.935074 (E_RNA) where: Base-Base interactions energy: -389.007 where: short stacking energy: -176.437 Base-Backbone interact. energy: -0.968 local terms energy: -205.959868 where: bonds (distance) C4'-P energy: -41.648 bonds (distance) P-C4' energy: -41.207 flat angles C4'-P-C4' energy: -43.268 flat angles P-C4'-P energy: -29.690 tors. eta vs tors. theta energy: -50.146 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: 6, replica: 4 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -641.144030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.144030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.144030 (E_RNA) where: Base-Base interactions energy: -425.018 where: short stacking energy: -201.903 Base-Backbone interact. energy: -0.954 local terms energy: -215.171918 where: bonds (distance) C4'-P energy: -40.341 bonds (distance) P-C4' energy: -46.055 flat angles C4'-P-C4' energy: -46.519 flat angles P-C4'-P energy: -31.162 tors. eta vs tors. theta energy: -51.094 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: 6 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -486.868878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.868878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.868878 (E_RNA) where: Base-Base interactions energy: -296.200 where: short stacking energy: -139.826 Base-Backbone interact. energy: -0.364 local terms energy: -190.304970 where: bonds (distance) C4'-P energy: -43.179 bonds (distance) P-C4' energy: -43.482 flat angles C4'-P-C4' energy: -47.061 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -31.705 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: 8, replica: 1 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -382.599926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.599926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.599926 (E_RNA) where: Base-Base interactions energy: -221.241 where: short stacking energy: -132.545 Base-Backbone interact. energy: 0.061 local terms energy: -161.420682 where: bonds (distance) C4'-P energy: -38.683 bonds (distance) P-C4' energy: -42.693 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -26.566 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: 9 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -325.601979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.601979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.601979 (E_RNA) where: Base-Base interactions energy: -177.690 where: short stacking energy: -100.743 Base-Backbone interact. energy: -0.733 local terms energy: -147.179363 where: bonds (distance) C4'-P energy: -42.780 bonds (distance) P-C4' energy: -34.502 flat angles C4'-P-C4' energy: -40.000 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -10.555 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: 10, replica: 8 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -189.108037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.108037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.108037 (E_RNA) where: Base-Base interactions energy: -63.685 where: short stacking energy: -60.113 Base-Backbone interact. energy: -1.292 local terms energy: -124.131252 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -40.459 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: 0.066 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: 1, replica: 2 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -823.512951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.512951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.512951 (E_RNA) where: Base-Base interactions energy: -586.922 where: short stacking energy: -257.757 Base-Backbone interact. energy: -0.433 local terms energy: -236.158420 where: bonds (distance) C4'-P energy: -33.266 bonds (distance) P-C4' energy: -45.713 flat angles C4'-P-C4' energy: -49.473 flat angles P-C4'-P energy: -39.255 tors. eta vs tors. theta energy: -68.452 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: 7 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -745.100495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.100495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.100495 (E_RNA) where: Base-Base interactions energy: -504.685 where: short stacking energy: -245.279 Base-Backbone interact. energy: -0.688 local terms energy: -239.727311 where: bonds (distance) C4'-P energy: -46.870 bonds (distance) P-C4' energy: -42.251 flat angles C4'-P-C4' energy: -49.576 flat angles P-C4'-P energy: -34.630 tors. eta vs tors. theta energy: -66.400 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: 3, replica: 3 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -696.438885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.438885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.438885 (E_RNA) where: Base-Base interactions energy: -470.363 where: short stacking energy: -211.681 Base-Backbone interact. energy: -1.218 local terms energy: -224.857723 where: bonds (distance) C4'-P energy: -42.056 bonds (distance) P-C4' energy: -46.446 flat angles C4'-P-C4' energy: -48.352 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -61.682 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: 5 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -669.561797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.561797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.561797 (E_RNA) where: Base-Base interactions energy: -445.348 where: short stacking energy: -195.841 Base-Backbone interact. energy: -0.949 local terms energy: -223.265581 where: bonds (distance) C4'-P energy: -50.126 bonds (distance) P-C4' energy: -33.386 flat angles C4'-P-C4' energy: -47.127 flat angles P-C4'-P energy: -34.537 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: 5, replica: 10 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -616.344830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.344830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.344830 (E_RNA) where: Base-Base interactions energy: -406.115 where: short stacking energy: -194.115 Base-Backbone interact. energy: -0.552 local terms energy: -209.678085 where: bonds (distance) C4'-P energy: -45.251 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -42.261 flat angles P-C4'-P energy: -31.447 tors. eta vs tors. theta energy: -61.419 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: 6, replica: 4 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -625.364085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.364085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.364085 (E_RNA) where: Base-Base interactions energy: -419.183 where: short stacking energy: -184.490 Base-Backbone interact. energy: -0.425 local terms energy: -205.755714 where: bonds (distance) C4'-P energy: -34.980 bonds (distance) P-C4' energy: -36.783 flat angles C4'-P-C4' energy: -44.595 flat angles P-C4'-P energy: -32.093 tors. eta vs tors. theta energy: -57.305 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: 6 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -532.797090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.797090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.797090 (E_RNA) where: Base-Base interactions energy: -329.362 where: short stacking energy: -169.339 Base-Backbone interact. energy: -0.029 local terms energy: -203.405696 where: bonds (distance) C4'-P energy: -41.352 bonds (distance) P-C4' energy: -37.681 flat angles C4'-P-C4' energy: -46.373 flat angles P-C4'-P energy: -29.533 tors. eta vs tors. theta energy: -48.467 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: 1 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -385.841321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.841321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.841321 (E_RNA) where: Base-Base interactions energy: -231.986 where: short stacking energy: -110.488 Base-Backbone interact. energy: -0.844 local terms energy: -153.011622 where: bonds (distance) C4'-P energy: -41.101 bonds (distance) P-C4' energy: -32.089 flat angles C4'-P-C4' energy: -40.001 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -20.390 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: 9 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -326.575168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.575168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.575168 (E_RNA) where: Base-Base interactions energy: -168.980 where: short stacking energy: -87.228 Base-Backbone interact. energy: -0.837 local terms energy: -156.757876 where: bonds (distance) C4'-P energy: -40.607 bonds (distance) P-C4' energy: -45.183 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -12.671 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: 10, replica: 8 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -209.269255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.269255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.269255 (E_RNA) where: Base-Base interactions energy: -72.838 where: short stacking energy: -68.298 Base-Backbone interact. energy: -0.375 local terms energy: -136.055630 where: bonds (distance) C4'-P energy: -31.887 bonds (distance) P-C4' energy: -41.318 flat angles C4'-P-C4' energy: -40.820 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -4.846 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: 1, replica: 2 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -813.796049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.796049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.796049 (E_RNA) where: Base-Base interactions energy: -567.481 where: short stacking energy: -251.505 Base-Backbone interact. energy: 0.641 local terms energy: -246.956324 where: bonds (distance) C4'-P energy: -48.346 bonds (distance) P-C4' energy: -44.977 flat angles C4'-P-C4' energy: -50.640 flat angles P-C4'-P energy: -31.354 tors. eta vs tors. theta energy: -71.640 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: 2, replica: 7 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -741.322866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.322866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.322866 (E_RNA) where: Base-Base interactions energy: -486.682 where: short stacking energy: -238.312 Base-Backbone interact. energy: -2.001 local terms energy: -252.640562 where: bonds (distance) C4'-P energy: -47.855 bonds (distance) P-C4' energy: -46.342 flat angles C4'-P-C4' energy: -51.712 flat angles P-C4'-P energy: -33.208 tors. eta vs tors. theta energy: -73.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -711.817601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.817601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.817601 (E_RNA) where: Base-Base interactions energy: -467.308 where: short stacking energy: -215.417 Base-Backbone interact. energy: -2.123 local terms energy: -242.387131 where: bonds (distance) C4'-P energy: -44.451 bonds (distance) P-C4' energy: -37.529 flat angles C4'-P-C4' energy: -49.985 flat angles P-C4'-P energy: -40.817 tors. eta vs tors. theta energy: -69.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -669.203773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.203773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.203773 (E_RNA) where: Base-Base interactions energy: -451.776 where: short stacking energy: -217.065 Base-Backbone interact. energy: -0.464 local terms energy: -216.963876 where: bonds (distance) C4'-P energy: -36.084 bonds (distance) P-C4' energy: -47.357 flat angles C4'-P-C4' energy: -40.730 flat angles P-C4'-P energy: -28.605 tors. eta vs tors. theta energy: -64.188 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: 4 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -655.897533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.897533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.897533 (E_RNA) where: Base-Base interactions energy: -429.733 where: short stacking energy: -212.711 Base-Backbone interact. energy: -0.573 local terms energy: -225.590908 where: bonds (distance) C4'-P energy: -42.202 bonds (distance) P-C4' energy: -41.183 flat angles C4'-P-C4' energy: -48.068 flat angles P-C4'-P energy: -30.046 tors. eta vs tors. theta energy: -64.092 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: 6, replica: 10 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -591.237445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.237445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.237445 (E_RNA) where: Base-Base interactions energy: -379.114 where: short stacking energy: -191.483 Base-Backbone interact. energy: -1.137 local terms energy: -210.986568 where: bonds (distance) C4'-P energy: -44.035 bonds (distance) P-C4' energy: -45.715 flat angles C4'-P-C4' energy: -38.607 flat angles P-C4'-P energy: -27.743 tors. eta vs tors. theta energy: -54.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -476.175179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.175179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.175179 (E_RNA) where: Base-Base interactions energy: -300.831 where: short stacking energy: -142.333 Base-Backbone interact. energy: 1.101 local terms energy: -176.445861 where: bonds (distance) C4'-P energy: -33.824 bonds (distance) P-C4' energy: -42.219 flat angles C4'-P-C4' energy: -46.185 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -30.359 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: 8, replica: 1 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -383.309808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.309808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.309808 (E_RNA) where: Base-Base interactions energy: -226.094 where: short stacking energy: -110.566 Base-Backbone interact. energy: 0.189 local terms energy: -157.404927 where: bonds (distance) C4'-P energy: -33.942 bonds (distance) P-C4' energy: -41.778 flat angles C4'-P-C4' energy: -41.312 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -19.920 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: 9, replica: 9 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -340.191096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.191096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.191096 (E_RNA) where: Base-Base interactions energy: -188.002 where: short stacking energy: -97.077 Base-Backbone interact. energy: -1.589 local terms energy: -150.600691 where: bonds (distance) C4'-P energy: -34.889 bonds (distance) P-C4' energy: -42.364 flat angles C4'-P-C4' energy: -35.212 flat angles P-C4'-P energy: -27.458 tors. eta vs tors. theta energy: -10.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -206.575824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.575824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.575824 (E_RNA) where: Base-Base interactions energy: -81.718 where: short stacking energy: -75.921 Base-Backbone interact. energy: -0.383 local terms energy: -124.474742 where: bonds (distance) C4'-P energy: -45.395 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -12.555 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: 2 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -815.011587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.011587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.011587 (E_RNA) where: Base-Base interactions energy: -581.898 where: short stacking energy: -252.543 Base-Backbone interact. energy: -0.539 local terms energy: -232.574915 where: bonds (distance) C4'-P energy: -36.197 bonds (distance) P-C4' energy: -37.274 flat angles C4'-P-C4' energy: -53.290 flat angles P-C4'-P energy: -34.437 tors. eta vs tors. theta energy: -71.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -731.114337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.114337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.114337 (E_RNA) where: Base-Base interactions energy: -487.069 where: short stacking energy: -263.039 Base-Backbone interact. energy: -1.063 local terms energy: -242.982308 where: bonds (distance) C4'-P energy: -44.042 bonds (distance) P-C4' energy: -43.594 flat angles C4'-P-C4' energy: -50.201 flat angles P-C4'-P energy: -35.507 tors. eta vs tors. theta energy: -69.639 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: 3 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -730.690205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.690205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.690205 (E_RNA) where: Base-Base interactions energy: -503.762 where: short stacking energy: -246.427 Base-Backbone interact. energy: -0.225 local terms energy: -226.703600 where: bonds (distance) C4'-P energy: -40.986 bonds (distance) P-C4' energy: -48.685 flat angles C4'-P-C4' energy: -42.135 flat angles P-C4'-P energy: -30.463 tors. eta vs tors. theta energy: -64.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -656.223368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.223368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.223368 (E_RNA) where: Base-Base interactions energy: -453.083 where: short stacking energy: -209.459 Base-Backbone interact. energy: -0.130 local terms energy: -203.010131 where: bonds (distance) C4'-P energy: -31.129 bonds (distance) P-C4' energy: -44.739 flat angles C4'-P-C4' energy: -49.219 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -54.594 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: 5, replica: 4 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -672.146813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.146813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.146813 (E_RNA) where: Base-Base interactions energy: -446.872 where: short stacking energy: -204.120 Base-Backbone interact. energy: 0.202 local terms energy: -225.476931 where: bonds (distance) C4'-P energy: -42.623 bonds (distance) P-C4' energy: -48.740 flat angles C4'-P-C4' energy: -49.408 flat angles P-C4'-P energy: -29.109 tors. eta vs tors. theta energy: -55.597 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: 6, replica: 10 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -553.951754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.951754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.951754 (E_RNA) where: Base-Base interactions energy: -366.589 where: short stacking energy: -179.917 Base-Backbone interact. energy: -1.134 local terms energy: -186.228319 where: bonds (distance) C4'-P energy: -32.724 bonds (distance) P-C4' energy: -38.581 flat angles C4'-P-C4' energy: -48.265 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -47.774 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: 6 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -476.379940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.379940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.379940 (E_RNA) where: Base-Base interactions energy: -297.263 where: short stacking energy: -147.839 Base-Backbone interact. energy: -2.441 local terms energy: -176.675701 where: bonds (distance) C4'-P energy: -34.596 bonds (distance) P-C4' energy: -41.292 flat angles C4'-P-C4' energy: -43.128 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -37.658 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: 9 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -379.655616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.655616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.655616 (E_RNA) where: Base-Base interactions energy: -230.127 where: short stacking energy: -124.682 Base-Backbone interact. energy: -0.663 local terms energy: -148.865565 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -39.907 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -28.607 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: 9, replica: 1 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -367.759119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.759119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.759119 (E_RNA) where: Base-Base interactions energy: -213.525 where: short stacking energy: -127.270 Base-Backbone interact. energy: -1.614 local terms energy: -152.619322 where: bonds (distance) C4'-P energy: -34.046 bonds (distance) P-C4' energy: -42.344 flat angles C4'-P-C4' energy: -42.359 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -21.138 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: 10, replica: 8 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -217.731317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.731317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.731317 (E_RNA) where: Base-Base interactions energy: -93.726 where: short stacking energy: -56.393 Base-Backbone interact. energy: 0.194 local terms energy: -124.199186 where: bonds (distance) C4'-P energy: -38.174 bonds (distance) P-C4' energy: -41.800 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: 7.125 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: 1, replica: 2 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -812.364087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.364087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.364087 (E_RNA) where: Base-Base interactions energy: -571.325 where: short stacking energy: -235.966 Base-Backbone interact. energy: -0.309 local terms energy: -240.730325 where: bonds (distance) C4'-P energy: -41.631 bonds (distance) P-C4' energy: -44.686 flat angles C4'-P-C4' energy: -52.409 flat angles P-C4'-P energy: -35.524 tors. eta vs tors. theta energy: -66.480 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: 7 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -737.934337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.934337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.934337 (E_RNA) where: Base-Base interactions energy: -487.825 where: short stacking energy: -230.308 Base-Backbone interact. energy: -0.443 local terms energy: -249.666362 where: bonds (distance) C4'-P energy: -47.496 bonds (distance) P-C4' energy: -48.329 flat angles C4'-P-C4' energy: -48.048 flat angles P-C4'-P energy: -35.030 tors. eta vs tors. theta energy: -70.763 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: 3, replica: 5 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -661.302696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.302696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.302696 (E_RNA) where: Base-Base interactions energy: -432.025 where: short stacking energy: -201.889 Base-Backbone interact. energy: -0.833 local terms energy: -228.444945 where: bonds (distance) C4'-P energy: -42.076 bonds (distance) P-C4' energy: -52.022 flat angles C4'-P-C4' energy: -47.797 flat angles P-C4'-P energy: -30.095 tors. eta vs tors. theta energy: -56.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -699.155854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.155854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.155854 (E_RNA) where: Base-Base interactions energy: -457.651 where: short stacking energy: -218.814 Base-Backbone interact. energy: 0.360 local terms energy: -241.864234 where: bonds (distance) C4'-P energy: -47.663 bonds (distance) P-C4' energy: -45.283 flat angles C4'-P-C4' energy: -46.094 flat angles P-C4'-P energy: -36.232 tors. eta vs tors. theta energy: -66.591 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: 5, replica: 4 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -653.508160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.508160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.508160 (E_RNA) where: Base-Base interactions energy: -450.896 where: short stacking energy: -207.932 Base-Backbone interact. energy: -1.023 local terms energy: -201.589655 where: bonds (distance) C4'-P energy: -31.613 bonds (distance) P-C4' energy: -40.094 flat angles C4'-P-C4' energy: -43.885 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -60.549 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: 10 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -586.005962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.005962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.005962 (E_RNA) where: Base-Base interactions energy: -391.242 where: short stacking energy: -180.118 Base-Backbone interact. energy: -0.807 local terms energy: -193.957116 where: bonds (distance) C4'-P energy: -33.785 bonds (distance) P-C4' energy: -36.241 flat angles C4'-P-C4' energy: -47.589 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -51.760 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: 6 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -468.275684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.275684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.275684 (E_RNA) where: Base-Base interactions energy: -294.473 where: short stacking energy: -137.471 Base-Backbone interact. energy: 0.235 local terms energy: -174.037489 where: bonds (distance) C4'-P energy: -35.063 bonds (distance) P-C4' energy: -39.355 flat angles C4'-P-C4' energy: -35.756 flat angles P-C4'-P energy: -32.388 tors. eta vs tors. theta energy: -31.476 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: 8, replica: 9 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -363.715515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.715515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.715515 (E_RNA) where: Base-Base interactions energy: -213.678 where: short stacking energy: -100.544 Base-Backbone interact. energy: -1.151 local terms energy: -148.886208 where: bonds (distance) C4'-P energy: -36.031 bonds (distance) P-C4' energy: -40.931 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -29.997 tors. eta vs tors. theta energy: -8.196 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: 1 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -382.144203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.144203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.144203 (E_RNA) where: Base-Base interactions energy: -241.443 where: short stacking energy: -125.664 Base-Backbone interact. energy: -2.290 local terms energy: -138.411583 where: bonds (distance) C4'-P energy: -39.135 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -11.397 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: 8 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -274.139890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.139890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.139890 (E_RNA) where: Base-Base interactions energy: -143.132 where: short stacking energy: -91.259 Base-Backbone interact. energy: -1.411 local terms energy: -129.597091 where: bonds (distance) C4'-P energy: -36.313 bonds (distance) P-C4' energy: -38.143 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -8.389 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: 1, replica: 2 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -802.515166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.515166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.515166 (E_RNA) where: Base-Base interactions energy: -551.064 where: short stacking energy: -244.321 Base-Backbone interact. energy: -0.547 local terms energy: -250.904245 where: bonds (distance) C4'-P energy: -50.553 bonds (distance) P-C4' energy: -43.637 flat angles C4'-P-C4' energy: -53.742 flat angles P-C4'-P energy: -33.433 tors. eta vs tors. theta energy: -69.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -730.431992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.431992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.431992 (E_RNA) where: Base-Base interactions energy: -501.200 where: short stacking energy: -224.116 Base-Backbone interact. energy: -1.224 local terms energy: -228.007959 where: bonds (distance) C4'-P energy: -43.458 bonds (distance) P-C4' energy: -44.672 flat angles C4'-P-C4' energy: -48.134 flat angles P-C4'-P energy: -32.346 tors. eta vs tors. theta energy: -59.399 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: 3, replica: 5 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -690.974079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.974079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.974079 (E_RNA) where: Base-Base interactions energy: -462.315 where: short stacking energy: -221.194 Base-Backbone interact. energy: -1.133 local terms energy: -227.526203 where: bonds (distance) C4'-P energy: -44.391 bonds (distance) P-C4' energy: -47.577 flat angles C4'-P-C4' energy: -46.186 flat angles P-C4'-P energy: -27.533 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: 4, replica: 3 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -682.821736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.821736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.821736 (E_RNA) where: Base-Base interactions energy: -456.950 where: short stacking energy: -213.012 Base-Backbone interact. energy: -2.503 local terms energy: -223.368112 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -45.207 flat angles C4'-P-C4' energy: -51.751 flat angles P-C4'-P energy: -31.339 tors. eta vs tors. theta energy: -67.795 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: 5, replica: 4 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -661.431936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.431936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.431936 (E_RNA) where: Base-Base interactions energy: -443.012 where: short stacking energy: -214.984 Base-Backbone interact. energy: -1.315 local terms energy: -217.104555 where: bonds (distance) C4'-P energy: -36.040 bonds (distance) P-C4' energy: -42.869 flat angles C4'-P-C4' energy: -42.341 flat angles P-C4'-P energy: -34.341 tors. eta vs tors. theta energy: -61.514 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: 6, replica: 10 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -626.699105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.699105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.699105 (E_RNA) where: Base-Base interactions energy: -415.541 where: short stacking energy: -192.588 Base-Backbone interact. energy: 1.917 local terms energy: -213.075119 where: bonds (distance) C4'-P energy: -37.087 bonds (distance) P-C4' energy: -46.605 flat angles C4'-P-C4' energy: -43.828 flat angles P-C4'-P energy: -30.330 tors. eta vs tors. theta energy: -55.225 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: 7, replica: 6 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -481.127188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.127188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.127188 (E_RNA) where: Base-Base interactions energy: -298.626 where: short stacking energy: -153.104 Base-Backbone interact. energy: 0.915 local terms energy: -183.416608 where: bonds (distance) C4'-P energy: -36.892 bonds (distance) P-C4' energy: -41.714 flat angles C4'-P-C4' energy: -40.407 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -46.079 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: 8, replica: 1 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -387.671754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.671754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.671754 (E_RNA) where: Base-Base interactions energy: -221.347 where: short stacking energy: -121.169 Base-Backbone interact. energy: -1.641 local terms energy: -164.683157 where: bonds (distance) C4'-P energy: -35.774 bonds (distance) P-C4' energy: -47.332 flat angles C4'-P-C4' energy: -35.610 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -20.802 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: 9 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -367.629396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.629396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.629396 (E_RNA) where: Base-Base interactions energy: -196.357 where: short stacking energy: -106.341 Base-Backbone interact. energy: -0.567 local terms energy: -170.705284 where: bonds (distance) C4'-P energy: -39.395 bonds (distance) P-C4' energy: -39.831 flat angles C4'-P-C4' energy: -44.843 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -20.760 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: 10, replica: 8 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -217.763199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.763199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.763199 (E_RNA) where: Base-Base interactions energy: -89.242 where: short stacking energy: -66.411 Base-Backbone interact. energy: -0.605 local terms energy: -127.916078 where: bonds (distance) C4'-P energy: -38.745 bonds (distance) P-C4' energy: -35.632 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: 2.583 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: 2 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -823.947631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.947631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.947631 (E_RNA) where: Base-Base interactions energy: -569.961 where: short stacking energy: -256.212 Base-Backbone interact. energy: -0.553 local terms energy: -253.433378 where: bonds (distance) C4'-P energy: -43.330 bonds (distance) P-C4' energy: -48.385 flat angles C4'-P-C4' energy: -54.961 flat angles P-C4'-P energy: -35.554 tors. eta vs tors. theta energy: -71.203 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: 2, replica: 7 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -721.387460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.387460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.387460 (E_RNA) where: Base-Base interactions energy: -492.507 where: short stacking energy: -237.190 Base-Backbone interact. energy: -0.372 local terms energy: -228.507846 where: bonds (distance) C4'-P energy: -31.722 bonds (distance) P-C4' energy: -46.942 flat angles C4'-P-C4' energy: -50.555 flat angles P-C4'-P energy: -32.117 tors. eta vs tors. theta energy: -67.172 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: 3, replica: 3 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -711.609862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.609862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.609862 (E_RNA) where: Base-Base interactions energy: -474.666 where: short stacking energy: -220.827 Base-Backbone interact. energy: -2.469 local terms energy: -234.474130 where: bonds (distance) C4'-P energy: -46.574 bonds (distance) P-C4' energy: -43.600 flat angles C4'-P-C4' energy: -46.381 flat angles P-C4'-P energy: -36.982 tors. eta vs tors. theta energy: -60.937 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: 5 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -670.677905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.677905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.677905 (E_RNA) where: Base-Base interactions energy: -451.803 where: short stacking energy: -217.548 Base-Backbone interact. energy: -0.204 local terms energy: -218.671369 where: bonds (distance) C4'-P energy: -44.410 bonds (distance) P-C4' energy: -41.724 flat angles C4'-P-C4' energy: -45.837 flat angles P-C4'-P energy: -32.777 tors. eta vs tors. theta energy: -53.924 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: 4 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -645.213207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.213207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.213207 (E_RNA) where: Base-Base interactions energy: -432.990 where: short stacking energy: -196.858 Base-Backbone interact. energy: -1.018 local terms energy: -211.205402 where: bonds (distance) C4'-P energy: -36.438 bonds (distance) P-C4' energy: -37.904 flat angles C4'-P-C4' energy: -48.623 flat angles P-C4'-P energy: -32.553 tors. eta vs tors. theta energy: -55.688 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: 6, replica: 10 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -620.197753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.197753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.197753 (E_RNA) where: Base-Base interactions energy: -407.238 where: short stacking energy: -195.313 Base-Backbone interact. energy: -0.820 local terms energy: -212.139823 where: bonds (distance) C4'-P energy: -38.677 bonds (distance) P-C4' energy: -38.370 flat angles C4'-P-C4' energy: -47.336 flat angles P-C4'-P energy: -31.930 tors. eta vs tors. theta energy: -55.827 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: 6 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -511.307102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.307102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.307102 (E_RNA) where: Base-Base interactions energy: -325.616 where: short stacking energy: -165.576 Base-Backbone interact. energy: 1.670 local terms energy: -187.361332 where: bonds (distance) C4'-P energy: -38.587 bonds (distance) P-C4' energy: -36.809 flat angles C4'-P-C4' energy: -40.816 flat angles P-C4'-P energy: -33.589 tors. eta vs tors. theta energy: -37.560 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: 8, replica: 1 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -396.296465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.296465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.296465 (E_RNA) where: Base-Base interactions energy: -230.744 where: short stacking energy: -136.942 Base-Backbone interact. energy: -0.230 local terms energy: -165.322381 where: bonds (distance) C4'-P energy: -37.199 bonds (distance) P-C4' energy: -43.277 flat angles C4'-P-C4' energy: -41.467 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -25.398 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: 9 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -366.827109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.827109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.827109 (E_RNA) where: Base-Base interactions energy: -224.598 where: short stacking energy: -104.135 Base-Backbone interact. energy: -0.600 local terms energy: -141.628970 where: bonds (distance) C4'-P energy: -37.771 bonds (distance) P-C4' energy: -38.270 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -12.912 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: 10, replica: 8 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -204.616312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.616312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.616312 (E_RNA) where: Base-Base interactions energy: -60.852 where: short stacking energy: -61.170 Base-Backbone interact. energy: 0.231 local terms energy: -143.994540 where: bonds (distance) C4'-P energy: -48.124 bonds (distance) P-C4' energy: -34.795 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -2.087 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: 2 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -819.101099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.101099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.101099 (E_RNA) where: Base-Base interactions energy: -570.912 where: short stacking energy: -252.619 Base-Backbone interact. energy: -0.380 local terms energy: -247.809740 where: bonds (distance) C4'-P energy: -43.135 bonds (distance) P-C4' energy: -48.034 flat angles C4'-P-C4' energy: -50.311 flat angles P-C4'-P energy: -38.231 tors. eta vs tors. theta energy: -68.100 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: 2, replica: 3 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -713.472621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.472621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.472621 (E_RNA) where: Base-Base interactions energy: -474.986 where: short stacking energy: -231.316 Base-Backbone interact. energy: -0.338 local terms energy: -238.149356 where: bonds (distance) C4'-P energy: -37.234 bonds (distance) P-C4' energy: -51.691 flat angles C4'-P-C4' energy: -48.345 flat angles P-C4'-P energy: -35.088 tors. eta vs tors. theta energy: -65.791 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: 7 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -695.702045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.702045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.702045 (E_RNA) where: Base-Base interactions energy: -470.414 where: short stacking energy: -217.498 Base-Backbone interact. energy: -1.151 local terms energy: -224.136766 where: bonds (distance) C4'-P energy: -42.476 bonds (distance) P-C4' energy: -45.406 flat angles C4'-P-C4' energy: -46.658 flat angles P-C4'-P energy: -28.250 tors. eta vs tors. theta energy: -61.346 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: 4 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -683.298846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.298846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.298846 (E_RNA) where: Base-Base interactions energy: -463.675 where: short stacking energy: -224.089 Base-Backbone interact. energy: -0.033 local terms energy: -219.590426 where: bonds (distance) C4'-P energy: -32.559 bonds (distance) P-C4' energy: -45.361 flat angles C4'-P-C4' energy: -48.051 flat angles P-C4'-P energy: -34.320 tors. eta vs tors. theta energy: -59.300 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: 5 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -637.998657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.998657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.998657 (E_RNA) where: Base-Base interactions energy: -427.564 where: short stacking energy: -205.273 Base-Backbone interact. energy: -0.901 local terms energy: -209.533202 where: bonds (distance) C4'-P energy: -37.118 bonds (distance) P-C4' energy: -46.010 flat angles C4'-P-C4' energy: -47.063 flat angles P-C4'-P energy: -32.403 tors. eta vs tors. theta energy: -46.938 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: 10 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -598.554768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.554768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.554768 (E_RNA) where: Base-Base interactions energy: -387.620 where: short stacking energy: -176.402 Base-Backbone interact. energy: 1.226 local terms energy: -212.160844 where: bonds (distance) C4'-P energy: -39.441 bonds (distance) P-C4' energy: -39.563 flat angles C4'-P-C4' energy: -47.017 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -60.512 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: 7, replica: 6 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -513.447362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.447362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.447362 (E_RNA) where: Base-Base interactions energy: -329.687 where: short stacking energy: -156.712 Base-Backbone interact. energy: -1.756 local terms energy: -182.004540 where: bonds (distance) C4'-P energy: -37.420 bonds (distance) P-C4' energy: -43.365 flat angles C4'-P-C4' energy: -39.669 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -41.032 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: 8, replica: 9 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -426.947194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.947194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.947194 (E_RNA) where: Base-Base interactions energy: -267.710 where: short stacking energy: -152.958 Base-Backbone interact. energy: 0.045 local terms energy: -159.282515 where: bonds (distance) C4'-P energy: -36.885 bonds (distance) P-C4' energy: -42.588 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -28.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -302.290479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.290479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.290479 (E_RNA) where: Base-Base interactions energy: -156.414 where: short stacking energy: -82.026 Base-Backbone interact. energy: -1.858 local terms energy: -144.018103 where: bonds (distance) C4'-P energy: -37.079 bonds (distance) P-C4' energy: -40.908 flat angles C4'-P-C4' energy: -35.389 flat angles P-C4'-P energy: -26.789 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: 8 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -209.681008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.681008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.681008 (E_RNA) where: Base-Base interactions energy: -92.433 where: short stacking energy: -59.783 Base-Backbone interact. energy: 1.183 local terms energy: -118.431492 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -39.061 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -3.487 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: 2 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -811.536456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.536456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.536456 (E_RNA) where: Base-Base interactions energy: -564.755 where: short stacking energy: -251.654 Base-Backbone interact. energy: -0.943 local terms energy: -245.839325 where: bonds (distance) C4'-P energy: -42.425 bonds (distance) P-C4' energy: -43.727 flat angles C4'-P-C4' energy: -51.415 flat angles P-C4'-P energy: -39.218 tors. eta vs tors. theta energy: -69.054 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: 3 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -714.642506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.642506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.642506 (E_RNA) where: Base-Base interactions energy: -476.147 where: short stacking energy: -227.262 Base-Backbone interact. energy: 0.389 local terms energy: -238.884256 where: bonds (distance) C4'-P energy: -38.896 bonds (distance) P-C4' energy: -44.643 flat angles C4'-P-C4' energy: -48.213 flat angles P-C4'-P energy: -40.985 tors. eta vs tors. theta energy: -66.148 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: 3, replica: 7 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -697.112956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.112956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.112956 (E_RNA) where: Base-Base interactions energy: -457.690 where: short stacking energy: -216.834 Base-Backbone interact. energy: -0.261 local terms energy: -239.162652 where: bonds (distance) C4'-P energy: -44.377 bonds (distance) P-C4' energy: -41.097 flat angles C4'-P-C4' energy: -52.377 flat angles P-C4'-P energy: -37.254 tors. eta vs tors. theta energy: -64.057 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: 4, replica: 4 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -691.450861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.450861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.450861 (E_RNA) where: Base-Base interactions energy: -472.554 where: short stacking energy: -221.131 Base-Backbone interact. energy: 0.905 local terms energy: -219.801571 where: bonds (distance) C4'-P energy: -34.609 bonds (distance) P-C4' energy: -45.800 flat angles C4'-P-C4' energy: -52.122 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -59.674 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: 5, replica: 5 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -590.069048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.069048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.069048 (E_RNA) where: Base-Base interactions energy: -389.381 where: short stacking energy: -192.745 Base-Backbone interact. energy: -0.947 local terms energy: -199.740858 where: bonds (distance) C4'-P energy: -34.431 bonds (distance) P-C4' energy: -36.129 flat angles C4'-P-C4' energy: -43.737 flat angles P-C4'-P energy: -32.198 tors. eta vs tors. theta energy: -53.247 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: 6, replica: 10 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -592.524899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.524899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.524899 (E_RNA) where: Base-Base interactions energy: -383.490 where: short stacking energy: -174.565 Base-Backbone interact. energy: -2.151 local terms energy: -206.883946 where: bonds (distance) C4'-P energy: -39.372 bonds (distance) P-C4' energy: -37.338 flat angles C4'-P-C4' energy: -49.856 flat angles P-C4'-P energy: -32.572 tors. eta vs tors. theta energy: -47.746 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: 7, replica: 6 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -511.458178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.458178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.458178 (E_RNA) where: Base-Base interactions energy: -325.475 where: short stacking energy: -168.021 Base-Backbone interact. energy: 3.564 local terms energy: -189.547735 where: bonds (distance) C4'-P energy: -36.682 bonds (distance) P-C4' energy: -42.406 flat angles C4'-P-C4' energy: -42.976 flat angles P-C4'-P energy: -30.742 tors. eta vs tors. theta energy: -36.742 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: 9 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -429.515890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.515890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.515890 (E_RNA) where: Base-Base interactions energy: -266.098 where: short stacking energy: -142.512 Base-Backbone interact. energy: -0.230 local terms energy: -163.187779 where: bonds (distance) C4'-P energy: -33.709 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -41.939 flat angles P-C4'-P energy: -27.625 tors. eta vs tors. theta energy: -33.467 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: 1 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -306.734683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.734683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.734683 (E_RNA) where: Base-Base interactions energy: -185.250 where: short stacking energy: -101.248 Base-Backbone interact. energy: -0.260 local terms energy: -121.224475 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -37.589 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -12.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -189.401065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.401065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.401065 (E_RNA) where: Base-Base interactions energy: -75.313 where: short stacking energy: -54.574 Base-Backbone interact. energy: -0.603 local terms energy: -113.484962 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -40.590 flat angles C4'-P-C4' energy: -35.002 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: 10.516 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: 1, replica: 2 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -803.276129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.276129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.276129 (E_RNA) where: Base-Base interactions energy: -557.016 where: short stacking energy: -255.339 Base-Backbone interact. energy: -1.502 local terms energy: -244.758055 where: bonds (distance) C4'-P energy: -42.081 bonds (distance) P-C4' energy: -49.270 flat angles C4'-P-C4' energy: -50.917 flat angles P-C4'-P energy: -32.849 tors. eta vs tors. theta energy: -69.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -720.549071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.549071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.549071 (E_RNA) where: Base-Base interactions energy: -480.968 where: short stacking energy: -217.923 Base-Backbone interact. energy: -0.822 local terms energy: -238.759256 where: bonds (distance) C4'-P energy: -44.491 bonds (distance) P-C4' energy: -43.967 flat angles C4'-P-C4' energy: -47.924 flat angles P-C4'-P energy: -35.655 tors. eta vs tors. theta energy: -66.724 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: 3, replica: 3 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -708.376117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.376117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.376117 (E_RNA) where: Base-Base interactions energy: -455.345 where: short stacking energy: -206.836 Base-Backbone interact. energy: -1.624 local terms energy: -251.406588 where: bonds (distance) C4'-P energy: -45.904 bonds (distance) P-C4' energy: -53.583 flat angles C4'-P-C4' energy: -53.803 flat angles P-C4'-P energy: -36.661 tors. eta vs tors. theta energy: -61.455 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: 5 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -605.295072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.295072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.295072 (E_RNA) where: Base-Base interactions energy: -396.691 where: short stacking energy: -192.184 Base-Backbone interact. energy: -2.102 local terms energy: -206.502193 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -44.180 flat angles C4'-P-C4' energy: -52.685 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -55.447 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: 4 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -678.651959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.651959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.651959 (E_RNA) where: Base-Base interactions energy: -452.451 where: short stacking energy: -198.285 Base-Backbone interact. energy: 0.454 local terms energy: -226.655175 where: bonds (distance) C4'-P energy: -38.963 bonds (distance) P-C4' energy: -46.488 flat angles C4'-P-C4' energy: -47.062 flat angles P-C4'-P energy: -33.800 tors. eta vs tors. theta energy: -60.343 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: 6, replica: 6 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -513.050757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.050757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.050757 (E_RNA) where: Base-Base interactions energy: -323.796 where: short stacking energy: -170.232 Base-Backbone interact. energy: -1.053 local terms energy: -188.202217 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -52.873 flat angles C4'-P-C4' energy: -45.923 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -37.060 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: 10 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -579.389058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.389058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.389058 (E_RNA) where: Base-Base interactions energy: -391.503 where: short stacking energy: -193.874 Base-Backbone interact. energy: -0.116 local terms energy: -187.770528 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -36.403 flat angles C4'-P-C4' energy: -45.515 flat angles P-C4'-P energy: -30.037 tors. eta vs tors. theta energy: -51.336 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: 9 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -423.908642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.908642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.908642 (E_RNA) where: Base-Base interactions energy: -269.125 where: short stacking energy: -129.147 Base-Backbone interact. energy: -0.755 local terms energy: -154.028926 where: bonds (distance) C4'-P energy: -42.274 bonds (distance) P-C4' energy: -36.745 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -21.911 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: 9, replica: 1 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -327.178575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.178575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.178575 (E_RNA) where: Base-Base interactions energy: -176.586 where: short stacking energy: -108.502 Base-Backbone interact. energy: -0.591 local terms energy: -150.001701 where: bonds (distance) C4'-P energy: -35.001 bonds (distance) P-C4' energy: -34.952 flat angles C4'-P-C4' energy: -40.223 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -14.703 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: 10, replica: 8 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -206.841648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.841648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.841648 (E_RNA) where: Base-Base interactions energy: -75.956 where: short stacking energy: -68.769 Base-Backbone interact. energy: -0.916 local terms energy: -129.969809 where: bonds (distance) C4'-P energy: -41.913 bonds (distance) P-C4' energy: -37.273 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -20.171 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: 1, replica: 2 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -830.854416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.854416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.854416 (E_RNA) where: Base-Base interactions energy: -566.512 where: short stacking energy: -259.618 Base-Backbone interact. energy: -0.791 local terms energy: -263.550623 where: bonds (distance) C4'-P energy: -51.710 bonds (distance) P-C4' energy: -44.390 flat angles C4'-P-C4' energy: -52.369 flat angles P-C4'-P energy: -40.710 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: 7 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -712.994171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.994171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.994171 (E_RNA) where: Base-Base interactions energy: -478.034 where: short stacking energy: -223.019 Base-Backbone interact. energy: -0.821 local terms energy: -234.139203 where: bonds (distance) C4'-P energy: -45.909 bonds (distance) P-C4' energy: -37.378 flat angles C4'-P-C4' energy: -50.195 flat angles P-C4'-P energy: -32.229 tors. eta vs tors. theta energy: -68.428 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: 3 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -704.297115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.297115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.297115 (E_RNA) where: Base-Base interactions energy: -463.787 where: short stacking energy: -218.816 Base-Backbone interact. energy: -0.383 local terms energy: -240.127011 where: bonds (distance) C4'-P energy: -42.805 bonds (distance) P-C4' energy: -47.525 flat angles C4'-P-C4' energy: -51.046 flat angles P-C4'-P energy: -33.245 tors. eta vs tors. theta energy: -65.506 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: 4, replica: 5 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -615.527362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.527362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.527362 (E_RNA) where: Base-Base interactions energy: -419.435 where: short stacking energy: -195.851 Base-Backbone interact. energy: 0.240 local terms energy: -196.332412 where: bonds (distance) C4'-P energy: -37.433 bonds (distance) P-C4' energy: -42.670 flat angles C4'-P-C4' energy: -46.160 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -45.414 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: 464 Temperature: 1.100000 Total energy: -681.001971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.001971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.001971 (E_RNA) where: Base-Base interactions energy: -463.490 where: short stacking energy: -206.231 Base-Backbone interact. energy: -0.621 local terms energy: -216.890350 where: bonds (distance) C4'-P energy: -39.099 bonds (distance) P-C4' energy: -40.965 flat angles C4'-P-C4' energy: -42.018 flat angles P-C4'-P energy: -34.925 tors. eta vs tors. theta energy: -59.884 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: 6 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -538.989934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.989934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.989934 (E_RNA) where: Base-Base interactions energy: -344.178 where: short stacking energy: -175.464 Base-Backbone interact. energy: -0.873 local terms energy: -193.939012 where: bonds (distance) C4'-P energy: -44.785 bonds (distance) P-C4' energy: -42.257 flat angles C4'-P-C4' energy: -37.620 flat angles P-C4'-P energy: -29.278 tors. eta vs tors. theta energy: -39.999 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: 7, replica: 10 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -544.918311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.918311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.918311 (E_RNA) where: Base-Base interactions energy: -346.298 where: short stacking energy: -162.846 Base-Backbone interact. energy: -0.567 local terms energy: -198.053620 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -40.705 flat angles C4'-P-C4' energy: -43.793 flat angles P-C4'-P energy: -33.970 tors. eta vs tors. theta energy: -50.001 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: 8, replica: 9 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -487.834294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.834294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.834294 (E_RNA) where: Base-Base interactions energy: -308.306 where: short stacking energy: -148.770 Base-Backbone interact. energy: 0.009 local terms energy: -179.537422 where: bonds (distance) C4'-P energy: -37.744 bonds (distance) P-C4' energy: -39.941 flat angles C4'-P-C4' energy: -40.663 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -37.216 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: 1 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -308.865053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.865053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.865053 (E_RNA) where: Base-Base interactions energy: -174.652 where: short stacking energy: -93.317 Base-Backbone interact. energy: -1.246 local terms energy: -132.967168 where: bonds (distance) C4'-P energy: -34.269 bonds (distance) P-C4' energy: -39.248 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -22.179 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: 8 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -209.906088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.906088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.906088 (E_RNA) where: Base-Base interactions energy: -82.335 where: short stacking energy: -74.871 Base-Backbone interact. energy: -0.589 local terms energy: -126.981644 where: bonds (distance) C4'-P energy: -39.994 bonds (distance) P-C4' energy: -33.375 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -3.739 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: 1, replica: 2 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -821.018235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.018235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.018235 (E_RNA) where: Base-Base interactions energy: -568.010 where: short stacking energy: -260.529 Base-Backbone interact. energy: 2.782 local terms energy: -255.790123 where: bonds (distance) C4'-P energy: -47.089 bonds (distance) P-C4' energy: -43.827 flat angles C4'-P-C4' energy: -51.040 flat angles P-C4'-P energy: -39.129 tors. eta vs tors. theta energy: -74.706 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: 2, replica: 3 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -720.817686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.817686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.817686 (E_RNA) where: Base-Base interactions energy: -476.844 where: short stacking energy: -220.936 Base-Backbone interact. energy: -1.230 local terms energy: -242.743643 where: bonds (distance) C4'-P energy: -45.853 bonds (distance) P-C4' energy: -50.099 flat angles C4'-P-C4' energy: -47.512 flat angles P-C4'-P energy: -33.613 tors. eta vs tors. theta energy: -65.667 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: 3, replica: 7 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -724.690237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.690237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.690237 (E_RNA) where: Base-Base interactions energy: -484.524 where: short stacking energy: -209.038 Base-Backbone interact. energy: -1.033 local terms energy: -239.133202 where: bonds (distance) C4'-P energy: -48.181 bonds (distance) P-C4' energy: -43.081 flat angles C4'-P-C4' energy: -51.857 flat angles P-C4'-P energy: -33.955 tors. eta vs tors. theta energy: -62.059 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: 4, replica: 4 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -665.294157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.294157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.294157 (E_RNA) where: Base-Base interactions energy: -449.917 where: short stacking energy: -209.637 Base-Backbone interact. energy: -0.747 local terms energy: -214.630853 where: bonds (distance) C4'-P energy: -41.091 bonds (distance) P-C4' energy: -42.033 flat angles C4'-P-C4' energy: -52.730 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -53.549 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: 5, replica: 5 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -613.335239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.335239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.335239 (E_RNA) where: Base-Base interactions energy: -410.844 where: short stacking energy: -194.263 Base-Backbone interact. energy: -3.193 local terms energy: -199.298642 where: bonds (distance) C4'-P energy: -40.414 bonds (distance) P-C4' energy: -41.478 flat angles C4'-P-C4' energy: -47.246 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: -43.162 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: 6, replica: 10 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -564.369090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.369090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.369090 (E_RNA) where: Base-Base interactions energy: -355.174 where: short stacking energy: -192.384 Base-Backbone interact. energy: 0.080 local terms energy: -209.274679 where: bonds (distance) C4'-P energy: -43.197 bonds (distance) P-C4' energy: -39.579 flat angles C4'-P-C4' energy: -40.033 flat angles P-C4'-P energy: -34.840 tors. eta vs tors. theta energy: -51.625 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: 7, replica: 6 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -498.679671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.679671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.679671 (E_RNA) where: Base-Base interactions energy: -305.923 where: short stacking energy: -157.740 Base-Backbone interact. energy: -0.971 local terms energy: -191.785991 where: bonds (distance) C4'-P energy: -38.211 bonds (distance) P-C4' energy: -36.088 flat angles C4'-P-C4' energy: -42.055 flat angles P-C4'-P energy: -31.932 tors. eta vs tors. theta energy: -43.500 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: 8, replica: 9 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -483.195571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.195571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.195571 (E_RNA) where: Base-Base interactions energy: -295.319 where: short stacking energy: -151.337 Base-Backbone interact. energy: -1.002 local terms energy: -186.875012 where: bonds (distance) C4'-P energy: -38.194 bonds (distance) P-C4' energy: -41.391 flat angles C4'-P-C4' energy: -44.637 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -39.002 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: 9, replica: 1 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -278.514635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.514635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.514635 (E_RNA) where: Base-Base interactions energy: -146.762 where: short stacking energy: -79.273 Base-Backbone interact. energy: 1.351 local terms energy: -133.104495 where: bonds (distance) C4'-P energy: -38.471 bonds (distance) P-C4' energy: -45.284 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: 1.054 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: 8 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -228.861776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.861776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.861776 (E_RNA) where: Base-Base interactions energy: -93.984 where: short stacking energy: -87.107 Base-Backbone interact. energy: -0.674 local terms energy: -134.203400 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -42.506 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -8.682 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: 2 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -825.694045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.694045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.694045 (E_RNA) where: Base-Base interactions energy: -572.815 where: short stacking energy: -256.717 Base-Backbone interact. energy: 0.597 local terms energy: -253.476019 where: bonds (distance) C4'-P energy: -49.474 bonds (distance) P-C4' energy: -41.639 flat angles C4'-P-C4' energy: -51.382 flat angles P-C4'-P energy: -37.380 tors. eta vs tors. theta energy: -73.601 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: 3 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -705.695861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.695861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.695861 (E_RNA) where: Base-Base interactions energy: -464.904 where: short stacking energy: -222.346 Base-Backbone interact. energy: -1.831 local terms energy: -238.960999 where: bonds (distance) C4'-P energy: -50.113 bonds (distance) P-C4' energy: -47.475 flat angles C4'-P-C4' energy: -45.624 flat angles P-C4'-P energy: -31.053 tors. eta vs tors. theta energy: -64.695 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: 7 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -740.198404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.198404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.198404 (E_RNA) where: Base-Base interactions energy: -506.851 where: short stacking energy: -225.445 Base-Backbone interact. energy: 0.764 local terms energy: -234.110559 where: bonds (distance) C4'-P energy: -41.384 bonds (distance) P-C4' energy: -35.211 flat angles C4'-P-C4' energy: -52.933 flat angles P-C4'-P energy: -38.915 tors. eta vs tors. theta energy: -65.668 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: 4 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -680.479713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.479713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.479713 (E_RNA) where: Base-Base interactions energy: -456.053 where: short stacking energy: -213.652 Base-Backbone interact. energy: -0.638 local terms energy: -223.788737 where: bonds (distance) C4'-P energy: -36.176 bonds (distance) P-C4' energy: -48.481 flat angles C4'-P-C4' energy: -42.271 flat angles P-C4'-P energy: -34.485 tors. eta vs tors. theta energy: -62.375 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: 5, replica: 5 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -624.176745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.176745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.176745 (E_RNA) where: Base-Base interactions energy: -405.929 where: short stacking energy: -183.206 Base-Backbone interact. energy: -0.363 local terms energy: -217.885062 where: bonds (distance) C4'-P energy: -38.960 bonds (distance) P-C4' energy: -48.446 flat angles C4'-P-C4' energy: -40.815 flat angles P-C4'-P energy: -35.729 tors. eta vs tors. theta energy: -53.936 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: 10 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -528.561686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.561686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.561686 (E_RNA) where: Base-Base interactions energy: -334.516 where: short stacking energy: -162.814 Base-Backbone interact. energy: 1.157 local terms energy: -195.202617 where: bonds (distance) C4'-P energy: -43.506 bonds (distance) P-C4' energy: -40.484 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -32.592 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: 7, replica: 9 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -515.980091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.980091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.980091 (E_RNA) where: Base-Base interactions energy: -339.622 where: short stacking energy: -148.646 Base-Backbone interact. energy: -1.650 local terms energy: -174.708602 where: bonds (distance) C4'-P energy: -35.260 bonds (distance) P-C4' energy: -40.048 flat angles C4'-P-C4' energy: -44.322 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -36.526 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: 6 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -468.671695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.671695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.671695 (E_RNA) where: Base-Base interactions energy: -287.962 where: short stacking energy: -145.516 Base-Backbone interact. energy: -0.714 local terms energy: -179.996100 where: bonds (distance) C4'-P energy: -39.959 bonds (distance) P-C4' energy: -42.482 flat angles C4'-P-C4' energy: -39.709 flat angles P-C4'-P energy: -28.824 tors. eta vs tors. theta energy: -29.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -309.634869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.634869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.634869 (E_RNA) where: Base-Base interactions energy: -172.541 where: short stacking energy: -107.783 Base-Backbone interact. energy: -1.376 local terms energy: -135.717521 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -40.711 flat angles C4'-P-C4' energy: -40.546 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -4.518 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: 8 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -214.579082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.579082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.579082 (E_RNA) where: Base-Base interactions energy: -82.137 where: short stacking energy: -62.096 Base-Backbone interact. energy: -0.458 local terms energy: -131.984273 where: bonds (distance) C4'-P energy: -37.727 bonds (distance) P-C4' energy: -41.945 flat angles C4'-P-C4' energy: -41.477 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: 5.890 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: 2 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -812.414502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.414502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.414502 (E_RNA) where: Base-Base interactions energy: -552.382 where: short stacking energy: -253.981 Base-Backbone interact. energy: -1.004 local terms energy: -259.028210 where: bonds (distance) C4'-P energy: -43.161 bonds (distance) P-C4' energy: -44.898 flat angles C4'-P-C4' energy: -56.291 flat angles P-C4'-P energy: -39.742 tors. eta vs tors. theta energy: -74.936 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: 7 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -722.627216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.627216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.627216 (E_RNA) where: Base-Base interactions energy: -477.421 where: short stacking energy: -192.651 Base-Backbone interact. energy: -1.096 local terms energy: -244.110256 where: bonds (distance) C4'-P energy: -44.499 bonds (distance) P-C4' energy: -47.310 flat angles C4'-P-C4' energy: -51.958 flat angles P-C4'-P energy: -36.674 tors. eta vs tors. theta energy: -63.669 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: 3 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -698.900026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.900026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.900026 (E_RNA) where: Base-Base interactions energy: -451.187 where: short stacking energy: -215.365 Base-Backbone interact. energy: -0.917 local terms energy: -246.795618 where: bonds (distance) C4'-P energy: -42.674 bonds (distance) P-C4' energy: -47.945 flat angles C4'-P-C4' energy: -56.938 flat angles P-C4'-P energy: -35.872 tors. eta vs tors. theta energy: -63.366 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: 4, replica: 4 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -672.003912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.003912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.003912 (E_RNA) where: Base-Base interactions energy: -457.630 where: short stacking energy: -198.136 Base-Backbone interact. energy: -1.231 local terms energy: -213.142714 where: bonds (distance) C4'-P energy: -31.907 bonds (distance) P-C4' energy: -43.416 flat angles C4'-P-C4' energy: -44.403 flat angles P-C4'-P energy: -31.858 tors. eta vs tors. theta energy: -61.559 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: 5, replica: 5 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -629.722184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.722184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.722184 (E_RNA) where: Base-Base interactions energy: -424.623 where: short stacking energy: -204.729 Base-Backbone interact. energy: 2.137 local terms energy: -207.236971 where: bonds (distance) C4'-P energy: -43.351 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -46.323 flat angles P-C4'-P energy: -29.291 tors. eta vs tors. theta energy: -56.372 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: 6, replica: 10 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -533.619124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.619124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.619124 (E_RNA) where: Base-Base interactions energy: -342.682 where: short stacking energy: -163.094 Base-Backbone interact. energy: -0.518 local terms energy: -190.419130 where: bonds (distance) C4'-P energy: -38.593 bonds (distance) P-C4' energy: -37.927 flat angles C4'-P-C4' energy: -46.448 flat angles P-C4'-P energy: -30.143 tors. eta vs tors. theta energy: -37.308 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: 9 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -541.655578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.655578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.655578 (E_RNA) where: Base-Base interactions energy: -341.976 where: short stacking energy: -149.112 Base-Backbone interact. energy: -0.519 local terms energy: -199.160927 where: bonds (distance) C4'-P energy: -40.814 bonds (distance) P-C4' energy: -39.651 flat angles C4'-P-C4' energy: -39.141 flat angles P-C4'-P energy: -33.293 tors. eta vs tors. theta energy: -46.260 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: 8, replica: 6 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -498.731079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.731079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.731079 (E_RNA) where: Base-Base interactions energy: -314.826 where: short stacking energy: -145.847 Base-Backbone interact. energy: 0.166 local terms energy: -184.071485 where: bonds (distance) C4'-P energy: -41.876 bonds (distance) P-C4' energy: -43.416 flat angles C4'-P-C4' energy: -39.311 flat angles P-C4'-P energy: -28.229 tors. eta vs tors. theta energy: -31.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -316.605939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.605939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.605939 (E_RNA) where: Base-Base interactions energy: -161.596 where: short stacking energy: -87.813 Base-Backbone interact. energy: -0.876 local terms energy: -154.134176 where: bonds (distance) C4'-P energy: -41.713 bonds (distance) P-C4' energy: -49.847 flat angles C4'-P-C4' energy: -37.896 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -6.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -211.180989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.180989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.180989 (E_RNA) where: Base-Base interactions energy: -76.635 where: short stacking energy: -60.241 Base-Backbone interact. energy: -0.800 local terms energy: -133.746521 where: bonds (distance) C4'-P energy: -32.770 bonds (distance) P-C4' energy: -43.207 flat angles C4'-P-C4' energy: -36.018 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: 4.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -815.163336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.163336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.163336 (E_RNA) where: Base-Base interactions energy: -574.043 where: short stacking energy: -247.342 Base-Backbone interact. energy: -0.873 local terms energy: -240.247014 where: bonds (distance) C4'-P energy: -45.123 bonds (distance) P-C4' energy: -39.550 flat angles C4'-P-C4' energy: -50.413 flat angles P-C4'-P energy: -34.276 tors. eta vs tors. theta energy: -70.886 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: 2, replica: 7 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -737.365511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.365511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.365511 (E_RNA) where: Base-Base interactions energy: -503.965 where: short stacking energy: -221.694 Base-Backbone interact. energy: 2.832 local terms energy: -236.233085 where: bonds (distance) C4'-P energy: -49.234 bonds (distance) P-C4' energy: -38.524 flat angles C4'-P-C4' energy: -50.253 flat angles P-C4'-P energy: -36.338 tors. eta vs tors. theta energy: -61.884 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: 3 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -691.602931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.602931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.602931 (E_RNA) where: Base-Base interactions energy: -458.276 where: short stacking energy: -203.046 Base-Backbone interact. energy: 0.083 local terms energy: -233.410108 where: bonds (distance) C4'-P energy: -41.141 bonds (distance) P-C4' energy: -51.228 flat angles C4'-P-C4' energy: -48.957 flat angles P-C4'-P energy: -28.282 tors. eta vs tors. theta energy: -63.803 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: 4, replica: 4 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -696.549251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.549251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.549251 (E_RNA) where: Base-Base interactions energy: -465.612 where: short stacking energy: -215.256 Base-Backbone interact. energy: -0.352 local terms energy: -230.585287 where: bonds (distance) C4'-P energy: -44.923 bonds (distance) P-C4' energy: -48.682 flat angles C4'-P-C4' energy: -48.525 flat angles P-C4'-P energy: -29.107 tors. eta vs tors. theta energy: -59.348 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: 5, replica: 5 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -628.924066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.924066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.924066 (E_RNA) where: Base-Base interactions energy: -414.554 where: short stacking energy: -190.033 Base-Backbone interact. energy: -1.060 local terms energy: -213.309842 where: bonds (distance) C4'-P energy: -38.462 bonds (distance) P-C4' energy: -46.035 flat angles C4'-P-C4' energy: -48.700 flat angles P-C4'-P energy: -30.088 tors. eta vs tors. theta energy: -50.025 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: 6, replica: 10 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -517.543141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.543141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.543141 (E_RNA) where: Base-Base interactions energy: -327.692 where: short stacking energy: -175.065 Base-Backbone interact. energy: -1.239 local terms energy: -188.611811 where: bonds (distance) C4'-P energy: -39.174 bonds (distance) P-C4' energy: -44.729 flat angles C4'-P-C4' energy: -38.938 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -44.895 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: 9 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -528.449483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.449483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.449483 (E_RNA) where: Base-Base interactions energy: -347.426 where: short stacking energy: -151.233 Base-Backbone interact. energy: -0.695 local terms energy: -180.329009 where: bonds (distance) C4'-P energy: -35.327 bonds (distance) P-C4' energy: -36.730 flat angles C4'-P-C4' energy: -46.732 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -36.710 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: 6 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -481.119851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.119851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.119851 (E_RNA) where: Base-Base interactions energy: -299.934 where: short stacking energy: -125.872 Base-Backbone interact. energy: -0.587 local terms energy: -180.599454 where: bonds (distance) C4'-P energy: -34.533 bonds (distance) P-C4' energy: -36.962 flat angles C4'-P-C4' energy: -43.877 flat angles P-C4'-P energy: -31.044 tors. eta vs tors. theta energy: -34.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -322.499395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.499395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.499395 (E_RNA) where: Base-Base interactions energy: -176.575 where: short stacking energy: -86.673 Base-Backbone interact. energy: -0.306 local terms energy: -145.618518 where: bonds (distance) C4'-P energy: -42.984 bonds (distance) P-C4' energy: -46.115 flat angles C4'-P-C4' energy: -39.263 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -2.395 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: 8 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -210.521700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.521700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.521700 (E_RNA) where: Base-Base interactions energy: -74.071 where: short stacking energy: -58.212 Base-Backbone interact. energy: 0.298 local terms energy: -136.748530 where: bonds (distance) C4'-P energy: -37.096 bonds (distance) P-C4' energy: -38.315 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -4.473 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: 2 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -820.514638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.514638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.514638 (E_RNA) where: Base-Base interactions energy: -569.867 where: short stacking energy: -250.951 Base-Backbone interact. energy: -0.442 local terms energy: -250.205421 where: bonds (distance) C4'-P energy: -43.359 bonds (distance) P-C4' energy: -45.920 flat angles C4'-P-C4' energy: -49.590 flat angles P-C4'-P energy: -41.151 tors. eta vs tors. theta energy: -70.185 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: 3 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -714.840405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.840405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.840405 (E_RNA) where: Base-Base interactions energy: -485.628 where: short stacking energy: -228.375 Base-Backbone interact. energy: -0.814 local terms energy: -228.398594 where: bonds (distance) C4'-P energy: -30.352 bonds (distance) P-C4' energy: -49.281 flat angles C4'-P-C4' energy: -43.305 flat angles P-C4'-P energy: -40.649 tors. eta vs tors. theta energy: -64.812 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: 3, replica: 7 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -706.275122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.275122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.275122 (E_RNA) where: Base-Base interactions energy: -464.466 where: short stacking energy: -212.246 Base-Backbone interact. energy: -2.607 local terms energy: -239.201706 where: bonds (distance) C4'-P energy: -45.705 bonds (distance) P-C4' energy: -41.987 flat angles C4'-P-C4' energy: -51.853 flat angles P-C4'-P energy: -33.352 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: 4, replica: 4 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -711.119763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.119763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.119763 (E_RNA) where: Base-Base interactions energy: -474.462 where: short stacking energy: -236.345 Base-Backbone interact. energy: -1.070 local terms energy: -235.588092 where: bonds (distance) C4'-P energy: -38.154 bonds (distance) P-C4' energy: -47.347 flat angles C4'-P-C4' energy: -50.940 flat angles P-C4'-P energy: -32.154 tors. eta vs tors. theta energy: -66.993 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: 5, replica: 5 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -595.181853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.181853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.181853 (E_RNA) where: Base-Base interactions energy: -389.898 where: short stacking energy: -182.663 Base-Backbone interact. energy: -0.369 local terms energy: -204.914276 where: bonds (distance) C4'-P energy: -38.448 bonds (distance) P-C4' energy: -48.542 flat angles C4'-P-C4' energy: -42.120 flat angles P-C4'-P energy: -27.705 tors. eta vs tors. theta energy: -48.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -532.603749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.603749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.603749 (E_RNA) where: Base-Base interactions energy: -346.738 where: short stacking energy: -159.644 Base-Backbone interact. energy: 0.733 local terms energy: -186.598491 where: bonds (distance) C4'-P energy: -39.933 bonds (distance) P-C4' energy: -38.574 flat angles C4'-P-C4' energy: -40.461 flat angles P-C4'-P energy: -28.564 tors. eta vs tors. theta energy: -39.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -496.238357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.238357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.238357 (E_RNA) where: Base-Base interactions energy: -311.024 where: short stacking energy: -162.876 Base-Backbone interact. energy: -0.756 local terms energy: -184.458030 where: bonds (distance) C4'-P energy: -32.655 bonds (distance) P-C4' energy: -41.464 flat angles C4'-P-C4' energy: -41.519 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -44.679 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: 8, replica: 6 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -489.619673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.619673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.619673 (E_RNA) where: Base-Base interactions energy: -307.932 where: short stacking energy: -157.049 Base-Backbone interact. energy: -0.281 local terms energy: -181.406521 where: bonds (distance) C4'-P energy: -35.680 bonds (distance) P-C4' energy: -40.731 flat angles C4'-P-C4' energy: -37.422 flat angles P-C4'-P energy: -28.905 tors. eta vs tors. theta energy: -38.669 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: 9, replica: 1 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -308.422597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.422597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.422597 (E_RNA) where: Base-Base interactions energy: -150.123 where: short stacking energy: -76.381 Base-Backbone interact. energy: -2.060 local terms energy: -156.239911 where: bonds (distance) C4'-P energy: -49.580 bonds (distance) P-C4' energy: -33.625 flat angles C4'-P-C4' energy: -43.382 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -7.856 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: 10, replica: 8 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -198.667653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.667653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.667653 (E_RNA) where: Base-Base interactions energy: -77.852 where: short stacking energy: -66.545 Base-Backbone interact. energy: 1.901 local terms energy: -122.717191 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -6.069 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: 2 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -817.655950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.655950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.655950 (E_RNA) where: Base-Base interactions energy: -568.037 where: short stacking energy: -251.030 Base-Backbone interact. energy: -0.624 local terms energy: -248.995329 where: bonds (distance) C4'-P energy: -42.591 bonds (distance) P-C4' energy: -46.929 flat angles C4'-P-C4' energy: -53.314 flat angles P-C4'-P energy: -31.019 tors. eta vs tors. theta energy: -75.142 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: 2, replica: 3 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -738.021391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.021391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.021391 (E_RNA) where: Base-Base interactions energy: -494.603 where: short stacking energy: -244.338 Base-Backbone interact. energy: -1.017 local terms energy: -242.401662 where: bonds (distance) C4'-P energy: -42.580 bonds (distance) P-C4' energy: -41.841 flat angles C4'-P-C4' energy: -52.213 flat angles P-C4'-P energy: -37.946 tors. eta vs tors. theta energy: -67.821 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: 4 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -718.578755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.578755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.578755 (E_RNA) where: Base-Base interactions energy: -485.791 where: short stacking energy: -223.552 Base-Backbone interact. energy: -0.966 local terms energy: -231.821872 where: bonds (distance) C4'-P energy: -44.601 bonds (distance) P-C4' energy: -39.701 flat angles C4'-P-C4' energy: -50.453 flat angles P-C4'-P energy: -30.022 tors. eta vs tors. theta energy: -67.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -689.415458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.415458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.415458 (E_RNA) where: Base-Base interactions energy: -468.814 where: short stacking energy: -199.684 Base-Backbone interact. energy: 1.157 local terms energy: -221.758549 where: bonds (distance) C4'-P energy: -38.898 bonds (distance) P-C4' energy: -43.923 flat angles C4'-P-C4' energy: -47.256 flat angles P-C4'-P energy: -36.218 tors. eta vs tors. theta energy: -55.464 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: 5, replica: 5 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -625.024790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.024790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.024790 (E_RNA) where: Base-Base interactions energy: -405.359 where: short stacking energy: -187.725 Base-Backbone interact. energy: -1.542 local terms energy: -218.123904 where: bonds (distance) C4'-P energy: -43.726 bonds (distance) P-C4' energy: -47.309 flat angles C4'-P-C4' energy: -46.688 flat angles P-C4'-P energy: -27.950 tors. eta vs tors. theta energy: -52.451 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: 6, replica: 9 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -565.058470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.058470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.058470 (E_RNA) where: Base-Base interactions energy: -360.172 where: short stacking energy: -196.934 Base-Backbone interact. energy: -0.603 local terms energy: -204.282880 where: bonds (distance) C4'-P energy: -43.018 bonds (distance) P-C4' energy: -37.538 flat angles C4'-P-C4' energy: -44.043 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -57.810 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: 7, replica: 6 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -483.608535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.608535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.608535 (E_RNA) where: Base-Base interactions energy: -315.234 where: short stacking energy: -162.172 Base-Backbone interact. energy: 1.126 local terms energy: -169.500396 where: bonds (distance) C4'-P energy: -36.868 bonds (distance) P-C4' energy: -40.513 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -35.735 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: 470 Temperature: 1.250000 Total energy: -427.629463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.629463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.629463 (E_RNA) where: Base-Base interactions energy: -260.107 where: short stacking energy: -134.619 Base-Backbone interact. energy: -0.379 local terms energy: -167.143760 where: bonds (distance) C4'-P energy: -34.548 bonds (distance) P-C4' energy: -46.822 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -25.552 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: 9, replica: 1 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -303.612431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.612431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.612431 (E_RNA) where: Base-Base interactions energy: -161.854 where: short stacking energy: -95.270 Base-Backbone interact. energy: -0.042 local terms energy: -141.716094 where: bonds (distance) C4'-P energy: -44.627 bonds (distance) P-C4' energy: -41.229 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -9.601 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: 10, replica: 8 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -202.012572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.012572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.012572 (E_RNA) where: Base-Base interactions energy: -75.873 where: short stacking energy: -57.541 Base-Backbone interact. energy: 0.572 local terms energy: -126.711336 where: bonds (distance) C4'-P energy: -35.039 bonds (distance) P-C4' energy: -40.320 flat angles C4'-P-C4' energy: -35.432 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: 8.527 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: 2 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -799.975110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.975110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.975110 (E_RNA) where: Base-Base interactions energy: -548.130 where: short stacking energy: -252.334 Base-Backbone interact. energy: -1.284 local terms energy: -250.561382 where: bonds (distance) C4'-P energy: -44.293 bonds (distance) P-C4' energy: -46.067 flat angles C4'-P-C4' energy: -50.168 flat angles P-C4'-P energy: -39.085 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: 2, replica: 4 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -744.109023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.109023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.109023 (E_RNA) where: Base-Base interactions energy: -496.958 where: short stacking energy: -228.827 Base-Backbone interact. energy: -1.603 local terms energy: -245.547651 where: bonds (distance) C4'-P energy: -48.708 bonds (distance) P-C4' energy: -43.463 flat angles C4'-P-C4' energy: -45.535 flat angles P-C4'-P energy: -38.024 tors. eta vs tors. theta energy: -69.818 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: 3, replica: 3 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -706.232981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.232981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.232981 (E_RNA) where: Base-Base interactions energy: -465.617 where: short stacking energy: -197.311 Base-Backbone interact. energy: -0.120 local terms energy: -240.496365 where: bonds (distance) C4'-P energy: -44.411 bonds (distance) P-C4' energy: -46.211 flat angles C4'-P-C4' energy: -51.377 flat angles P-C4'-P energy: -34.725 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: 4, replica: 7 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -674.431082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.431082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.431082 (E_RNA) where: Base-Base interactions energy: -445.424 where: short stacking energy: -198.786 Base-Backbone interact. energy: -2.568 local terms energy: -226.439243 where: bonds (distance) C4'-P energy: -38.251 bonds (distance) P-C4' energy: -45.028 flat angles C4'-P-C4' energy: -46.167 flat angles P-C4'-P energy: -32.140 tors. eta vs tors. theta energy: -64.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -632.035370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.035370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.035370 (E_RNA) where: Base-Base interactions energy: -423.251 where: short stacking energy: -201.582 Base-Backbone interact. energy: -0.641 local terms energy: -208.143326 where: bonds (distance) C4'-P energy: -38.799 bonds (distance) P-C4' energy: -41.583 flat angles C4'-P-C4' energy: -46.222 flat angles P-C4'-P energy: -29.641 tors. eta vs tors. theta energy: -51.897 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: 9 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -539.913247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.913247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.913247 (E_RNA) where: Base-Base interactions energy: -357.414 where: short stacking energy: -173.977 Base-Backbone interact. energy: 0.144 local terms energy: -182.643542 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -41.605 flat angles C4'-P-C4' energy: -46.388 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -47.774 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: 6 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -525.654173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.654173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.654173 (E_RNA) where: Base-Base interactions energy: -332.566 where: short stacking energy: -168.040 Base-Backbone interact. energy: -0.247 local terms energy: -192.841967 where: bonds (distance) C4'-P energy: -39.012 bonds (distance) P-C4' energy: -39.399 flat angles C4'-P-C4' energy: -44.144 flat angles P-C4'-P energy: -30.808 tors. eta vs tors. theta energy: -39.478 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: 10 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -380.855581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.855581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.855581 (E_RNA) where: Base-Base interactions energy: -211.381 where: short stacking energy: -117.909 Base-Backbone interact. energy: -0.657 local terms energy: -168.817549 where: bonds (distance) C4'-P energy: -38.510 bonds (distance) P-C4' energy: -42.230 flat angles C4'-P-C4' energy: -40.568 flat angles P-C4'-P energy: -27.536 tors. eta vs tors. theta energy: -19.973 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: 9, replica: 1 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -295.739452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.739452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.739452 (E_RNA) where: Base-Base interactions energy: -156.805 where: short stacking energy: -97.655 Base-Backbone interact. energy: -0.389 local terms energy: -138.546009 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -40.417 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -17.353 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: 10, replica: 8 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -204.829907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.829907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.829907 (E_RNA) where: Base-Base interactions energy: -90.976 where: short stacking energy: -65.455 Base-Backbone interact. energy: 0.052 local terms energy: -113.906099 where: bonds (distance) C4'-P energy: -36.204 bonds (distance) P-C4' energy: -35.020 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: 4.614 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: 2 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -798.313564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.313564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.313564 (E_RNA) where: Base-Base interactions energy: -554.558 where: short stacking energy: -254.160 Base-Backbone interact. energy: -0.459 local terms energy: -243.296000 where: bonds (distance) C4'-P energy: -36.090 bonds (distance) P-C4' energy: -41.970 flat angles C4'-P-C4' energy: -55.871 flat angles P-C4'-P energy: -38.843 tors. eta vs tors. theta energy: -70.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -753.459786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.459786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.459786 (E_RNA) where: Base-Base interactions energy: -523.156 where: short stacking energy: -239.404 Base-Backbone interact. energy: -0.142 local terms energy: -230.161942 where: bonds (distance) C4'-P energy: -39.525 bonds (distance) P-C4' energy: -43.974 flat angles C4'-P-C4' energy: -54.050 flat angles P-C4'-P energy: -28.558 tors. eta vs tors. theta energy: -64.055 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: 3, replica: 7 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -686.324777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.324777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.324777 (E_RNA) where: Base-Base interactions energy: -468.958 where: short stacking energy: -205.086 Base-Backbone interact. energy: -0.516 local terms energy: -216.850633 where: bonds (distance) C4'-P energy: -38.370 bonds (distance) P-C4' energy: -45.482 flat angles C4'-P-C4' energy: -38.446 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -67.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -699.386518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.386518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.386518 (E_RNA) where: Base-Base interactions energy: -470.214 where: short stacking energy: -216.847 Base-Backbone interact. energy: -1.378 local terms energy: -227.794963 where: bonds (distance) C4'-P energy: -38.955 bonds (distance) P-C4' energy: -42.847 flat angles C4'-P-C4' energy: -44.048 flat angles P-C4'-P energy: -41.562 tors. eta vs tors. theta energy: -60.382 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: 5 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -607.826116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.826116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.826116 (E_RNA) where: Base-Base interactions energy: -397.008 where: short stacking energy: -194.188 Base-Backbone interact. energy: -0.196 local terms energy: -210.622194 where: bonds (distance) C4'-P energy: -36.979 bonds (distance) P-C4' energy: -43.876 flat angles C4'-P-C4' energy: -41.932 flat angles P-C4'-P energy: -30.761 tors. eta vs tors. theta energy: -57.074 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: 6, replica: 9 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -533.021529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.021529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.021529 (E_RNA) where: Base-Base interactions energy: -330.119 where: short stacking energy: -181.195 Base-Backbone interact. energy: -0.508 local terms energy: -202.394803 where: bonds (distance) C4'-P energy: -38.367 bonds (distance) P-C4' energy: -42.740 flat angles C4'-P-C4' energy: -45.525 flat angles P-C4'-P energy: -29.185 tors. eta vs tors. theta energy: -46.579 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: 7, replica: 6 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -509.176723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.176723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.176723 (E_RNA) where: Base-Base interactions energy: -307.832 where: short stacking energy: -151.250 Base-Backbone interact. energy: 1.135 local terms energy: -202.479645 where: bonds (distance) C4'-P energy: -43.638 bonds (distance) P-C4' energy: -48.763 flat angles C4'-P-C4' energy: -41.258 flat angles P-C4'-P energy: -30.543 tors. eta vs tors. theta energy: -38.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -380.688574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.688574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.688574 (E_RNA) where: Base-Base interactions energy: -224.799 where: short stacking energy: -105.917 Base-Backbone interact. energy: -1.533 local terms energy: -154.356803 where: bonds (distance) C4'-P energy: -41.657 bonds (distance) P-C4' energy: -36.080 flat angles C4'-P-C4' energy: -39.698 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -19.043 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: 9, replica: 1 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -317.732236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.732236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.732236 (E_RNA) where: Base-Base interactions energy: -183.445 where: short stacking energy: -79.443 Base-Backbone interact. energy: -2.125 local terms energy: -132.162281 where: bonds (distance) C4'-P energy: -33.547 bonds (distance) P-C4' energy: -33.619 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -9.162 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: 10, replica: 8 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -245.868714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.868714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.868714 (E_RNA) where: Base-Base interactions energy: -127.569 where: short stacking energy: -78.597 Base-Backbone interact. energy: 1.733 local terms energy: -120.032484 where: bonds (distance) C4'-P energy: -30.732 bonds (distance) P-C4' energy: -32.467 flat angles C4'-P-C4' energy: -37.911 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -0.591 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: 1, replica: 2 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -799.055246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.055246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.055246 (E_RNA) where: Base-Base interactions energy: -544.071 where: short stacking energy: -259.260 Base-Backbone interact. energy: -1.108 local terms energy: -253.875656 where: bonds (distance) C4'-P energy: -41.107 bonds (distance) P-C4' energy: -45.077 flat angles C4'-P-C4' energy: -51.791 flat angles P-C4'-P energy: -39.213 tors. eta vs tors. theta energy: -76.688 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: 2, replica: 7 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -714.769362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.769362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.769362 (E_RNA) where: Base-Base interactions energy: -491.788 where: short stacking energy: -226.408 Base-Backbone interact. energy: -1.036 local terms energy: -221.945006 where: bonds (distance) C4'-P energy: -44.005 bonds (distance) P-C4' energy: -35.988 flat angles C4'-P-C4' energy: -49.791 flat angles P-C4'-P energy: -27.806 tors. eta vs tors. theta energy: -64.354 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: 3, replica: 4 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -732.751225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.751225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.751225 (E_RNA) where: Base-Base interactions energy: -501.990 where: short stacking energy: -221.705 Base-Backbone interact. energy: -0.637 local terms energy: -230.124281 where: bonds (distance) C4'-P energy: -41.196 bonds (distance) P-C4' energy: -48.848 flat angles C4'-P-C4' energy: -45.063 flat angles P-C4'-P energy: -32.212 tors. eta vs tors. theta energy: -62.805 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: 3 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -674.767550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.767550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.767550 (E_RNA) where: Base-Base interactions energy: -444.158 where: short stacking energy: -215.243 Base-Backbone interact. energy: 0.135 local terms energy: -230.744160 where: bonds (distance) C4'-P energy: -42.065 bonds (distance) P-C4' energy: -47.173 flat angles C4'-P-C4' energy: -46.639 flat angles P-C4'-P energy: -32.100 tors. eta vs tors. theta energy: -62.767 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: 5 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -569.428092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.428092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.428092 (E_RNA) where: Base-Base interactions energy: -346.967 where: short stacking energy: -181.725 Base-Backbone interact. energy: -0.468 local terms energy: -221.992407 where: bonds (distance) C4'-P energy: -46.519 bonds (distance) P-C4' energy: -47.718 flat angles C4'-P-C4' energy: -45.087 flat angles P-C4'-P energy: -33.001 tors. eta vs tors. theta energy: -49.667 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: 6, replica: 6 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -517.037262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.037262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.037262 (E_RNA) where: Base-Base interactions energy: -306.454 where: short stacking energy: -159.986 Base-Backbone interact. energy: -0.522 local terms energy: -210.060746 where: bonds (distance) C4'-P energy: -36.013 bonds (distance) P-C4' energy: -48.921 flat angles C4'-P-C4' energy: -49.851 flat angles P-C4'-P energy: -32.148 tors. eta vs tors. theta energy: -43.128 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: 7, replica: 9 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -491.257827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.257827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.257827 (E_RNA) where: Base-Base interactions energy: -311.786 where: short stacking energy: -148.826 Base-Backbone interact. energy: -0.744 local terms energy: -178.728064 where: bonds (distance) C4'-P energy: -33.558 bonds (distance) P-C4' energy: -43.065 flat angles C4'-P-C4' energy: -38.452 flat angles P-C4'-P energy: -31.305 tors. eta vs tors. theta energy: -32.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -395.781543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.781543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.781543 (E_RNA) where: Base-Base interactions energy: -234.401 where: short stacking energy: -125.973 Base-Backbone interact. energy: -0.394 local terms energy: -160.986799 where: bonds (distance) C4'-P energy: -40.521 bonds (distance) P-C4' energy: -37.230 flat angles C4'-P-C4' energy: -39.787 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -20.622 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: 9, replica: 1 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -331.308909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.308909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.308909 (E_RNA) where: Base-Base interactions energy: -180.444 where: short stacking energy: -90.918 Base-Backbone interact. energy: -0.582 local terms energy: -150.282106 where: bonds (distance) C4'-P energy: -33.465 bonds (distance) P-C4' energy: -38.339 flat angles C4'-P-C4' energy: -43.094 flat angles P-C4'-P energy: -30.723 tors. eta vs tors. theta energy: -4.661 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: 10, replica: 8 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -198.991135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.991135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.991135 (E_RNA) where: Base-Base interactions energy: -62.454 where: short stacking energy: -59.406 Base-Backbone interact. energy: -0.729 local terms energy: -135.808190 where: bonds (distance) C4'-P energy: -40.039 bonds (distance) P-C4' energy: -42.077 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: 2.631 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: 1, replica: 2 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -796.436540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.436540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.436540 (E_RNA) where: Base-Base interactions energy: -538.444 where: short stacking energy: -247.003 Base-Backbone interact. energy: -1.706 local terms energy: -256.286682 where: bonds (distance) C4'-P energy: -41.549 bonds (distance) P-C4' energy: -45.432 flat angles C4'-P-C4' energy: -53.785 flat angles P-C4'-P energy: -40.618 tors. eta vs tors. theta energy: -74.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -719.385920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.385920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.385920 (E_RNA) where: Base-Base interactions energy: -480.524 where: short stacking energy: -213.243 Base-Backbone interact. energy: -0.154 local terms energy: -238.707185 where: bonds (distance) C4'-P energy: -42.510 bonds (distance) P-C4' energy: -45.026 flat angles C4'-P-C4' energy: -51.244 flat angles P-C4'-P energy: -33.235 tors. eta vs tors. theta energy: -66.692 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: 3, replica: 4 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -722.323205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.323205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.323205 (E_RNA) where: Base-Base interactions energy: -485.167 where: short stacking energy: -223.885 Base-Backbone interact. energy: -1.743 local terms energy: -235.413030 where: bonds (distance) C4'-P energy: -42.939 bonds (distance) P-C4' energy: -45.111 flat angles C4'-P-C4' energy: -45.290 flat angles P-C4'-P energy: -36.975 tors. eta vs tors. theta energy: -65.099 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: 4, replica: 3 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -694.991388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.991388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.991388 (E_RNA) where: Base-Base interactions energy: -467.529 where: short stacking energy: -221.572 Base-Backbone interact. energy: -1.039 local terms energy: -226.423895 where: bonds (distance) C4'-P energy: -35.112 bonds (distance) P-C4' energy: -39.628 flat angles C4'-P-C4' energy: -49.101 flat angles P-C4'-P energy: -32.810 tors. eta vs tors. theta energy: -69.773 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: 5, replica: 5 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -563.046414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.046414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.046414 (E_RNA) where: Base-Base interactions energy: -364.311 where: short stacking energy: -173.124 Base-Backbone interact. energy: -0.554 local terms energy: -198.180775 where: bonds (distance) C4'-P energy: -32.722 bonds (distance) P-C4' energy: -43.377 flat angles C4'-P-C4' energy: -49.165 flat angles P-C4'-P energy: -32.281 tors. eta vs tors. theta energy: -40.636 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: 6 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -519.883831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.883831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.883831 (E_RNA) where: Base-Base interactions energy: -333.160 where: short stacking energy: -171.620 Base-Backbone interact. energy: -0.556 local terms energy: -186.168255 where: bonds (distance) C4'-P energy: -40.739 bonds (distance) P-C4' energy: -41.240 flat angles C4'-P-C4' energy: -45.774 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -33.785 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: 9 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -486.536101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.536101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.536101 (E_RNA) where: Base-Base interactions energy: -304.130 where: short stacking energy: -161.413 Base-Backbone interact. energy: -1.108 local terms energy: -181.298866 where: bonds (distance) C4'-P energy: -33.671 bonds (distance) P-C4' energy: -42.035 flat angles C4'-P-C4' energy: -42.894 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -37.441 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: 10 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -414.903198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.903198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.903198 (E_RNA) where: Base-Base interactions energy: -246.883 where: short stacking energy: -133.861 Base-Backbone interact. energy: -0.407 local terms energy: -167.613386 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -39.242 flat angles C4'-P-C4' energy: -41.713 flat angles P-C4'-P energy: -29.195 tors. eta vs tors. theta energy: -27.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -317.708158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.708158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.708158 (E_RNA) where: Base-Base interactions energy: -164.550 where: short stacking energy: -112.529 Base-Backbone interact. energy: -0.674 local terms energy: -152.484209 where: bonds (distance) C4'-P energy: -37.144 bonds (distance) P-C4' energy: -46.225 flat angles C4'-P-C4' energy: -41.181 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -12.326 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: 8 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -221.100180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.100180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.100180 (E_RNA) where: Base-Base interactions energy: -100.578 where: short stacking energy: -87.783 Base-Backbone interact. energy: 4.820 local terms energy: -125.341737 where: bonds (distance) C4'-P energy: -32.847 bonds (distance) P-C4' energy: -37.701 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -4.830 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: 2 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -791.209849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.209849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.209849 (E_RNA) where: Base-Base interactions energy: -541.865 where: short stacking energy: -251.414 Base-Backbone interact. energy: 0.094 local terms energy: -249.438608 where: bonds (distance) C4'-P energy: -41.292 bonds (distance) P-C4' energy: -43.922 flat angles C4'-P-C4' energy: -49.581 flat angles P-C4'-P energy: -40.709 tors. eta vs tors. theta energy: -73.935 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: 7 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -729.416604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.416604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.416604 (E_RNA) where: Base-Base interactions energy: -481.422 where: short stacking energy: -212.708 Base-Backbone interact. energy: 0.807 local terms energy: -248.801706 where: bonds (distance) C4'-P energy: -46.238 bonds (distance) P-C4' energy: -47.613 flat angles C4'-P-C4' energy: -43.285 flat angles P-C4'-P energy: -43.001 tors. eta vs tors. theta energy: -68.665 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: 4 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -729.658674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.658674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.658674 (E_RNA) where: Base-Base interactions energy: -487.105 where: short stacking energy: -216.628 Base-Backbone interact. energy: -1.391 local terms energy: -241.163060 where: bonds (distance) C4'-P energy: -47.951 bonds (distance) P-C4' energy: -47.351 flat angles C4'-P-C4' energy: -49.188 flat angles P-C4'-P energy: -29.723 tors. eta vs tors. theta energy: -66.950 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: 4, replica: 3 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -690.106626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.106626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.106626 (E_RNA) where: Base-Base interactions energy: -451.651 where: short stacking energy: -216.863 Base-Backbone interact. energy: -0.380 local terms energy: -238.076492 where: bonds (distance) C4'-P energy: -44.720 bonds (distance) P-C4' energy: -48.325 flat angles C4'-P-C4' energy: -53.137 flat angles P-C4'-P energy: -30.112 tors. eta vs tors. theta energy: -61.783 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: 5 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -550.758307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.758307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.758307 (E_RNA) where: Base-Base interactions energy: -348.374 where: short stacking energy: -172.878 Base-Backbone interact. energy: -0.940 local terms energy: -201.444450 where: bonds (distance) C4'-P energy: -42.630 bonds (distance) P-C4' energy: -37.950 flat angles C4'-P-C4' energy: -48.427 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -46.490 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: 6 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -547.590939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.590939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.590939 (E_RNA) where: Base-Base interactions energy: -345.594 where: short stacking energy: -185.909 Base-Backbone interact. energy: -0.119 local terms energy: -201.877303 where: bonds (distance) C4'-P energy: -37.807 bonds (distance) P-C4' energy: -38.656 flat angles C4'-P-C4' energy: -45.584 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -57.041 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: 7, replica: 9 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -526.629405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.629405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.629405 (E_RNA) where: Base-Base interactions energy: -339.839 where: short stacking energy: -165.195 Base-Backbone interact. energy: 2.360 local terms energy: -189.151011 where: bonds (distance) C4'-P energy: -40.258 bonds (distance) P-C4' energy: -44.112 flat angles C4'-P-C4' energy: -45.005 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -40.013 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: 475 Temperature: 1.250000 Total energy: -390.321865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.321865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.321865 (E_RNA) where: Base-Base interactions energy: -239.790 where: short stacking energy: -107.138 Base-Backbone interact. energy: -1.238 local terms energy: -149.293686 where: bonds (distance) C4'-P energy: -42.654 bonds (distance) P-C4' energy: -34.054 flat angles C4'-P-C4' energy: -37.309 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -13.487 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: 1 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -286.064409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.064409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.064409 (E_RNA) where: Base-Base interactions energy: -160.339 where: short stacking energy: -89.735 Base-Backbone interact. energy: 0.932 local terms energy: -126.657173 where: bonds (distance) C4'-P energy: -33.819 bonds (distance) P-C4' energy: -32.657 flat angles C4'-P-C4' energy: -39.086 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -3.650 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: 10, replica: 8 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -213.595907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.595907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.595907 (E_RNA) where: Base-Base interactions energy: -66.894 where: short stacking energy: -61.135 Base-Backbone interact. energy: -0.240 local terms energy: -146.462124 where: bonds (distance) C4'-P energy: -38.143 bonds (distance) P-C4' energy: -46.326 flat angles C4'-P-C4' energy: -44.757 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -1.493 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: 1, replica: 2 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -806.809229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.809229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.809229 (E_RNA) where: Base-Base interactions energy: -556.962 where: short stacking energy: -252.137 Base-Backbone interact. energy: -1.239 local terms energy: -248.607830 where: bonds (distance) C4'-P energy: -42.997 bonds (distance) P-C4' energy: -42.377 flat angles C4'-P-C4' energy: -54.809 flat angles P-C4'-P energy: -36.161 tors. eta vs tors. theta energy: -72.263 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: 7 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -719.547939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.547939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.547939 (E_RNA) where: Base-Base interactions energy: -477.156 where: short stacking energy: -235.101 Base-Backbone interact. energy: -1.644 local terms energy: -240.747583 where: bonds (distance) C4'-P energy: -44.640 bonds (distance) P-C4' energy: -44.371 flat angles C4'-P-C4' energy: -50.031 flat angles P-C4'-P energy: -35.968 tors. eta vs tors. theta energy: -65.738 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: 3, replica: 4 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -721.628163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.628163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.628163 (E_RNA) where: Base-Base interactions energy: -485.974 where: short stacking energy: -225.398 Base-Backbone interact. energy: -0.651 local terms energy: -235.002990 where: bonds (distance) C4'-P energy: -47.653 bonds (distance) P-C4' energy: -40.837 flat angles C4'-P-C4' energy: -52.881 flat angles P-C4'-P energy: -30.366 tors. eta vs tors. theta energy: -63.266 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: 4, replica: 3 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -695.827990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.827990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.827990 (E_RNA) where: Base-Base interactions energy: -454.404 where: short stacking energy: -223.201 Base-Backbone interact. energy: -1.690 local terms energy: -239.733570 where: bonds (distance) C4'-P energy: -39.663 bonds (distance) P-C4' energy: -48.507 flat angles C4'-P-C4' energy: -52.075 flat angles P-C4'-P energy: -32.401 tors. eta vs tors. theta energy: -67.088 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: 5, replica: 5 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -563.610316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.610316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.610316 (E_RNA) where: Base-Base interactions energy: -359.803 where: short stacking energy: -163.227 Base-Backbone interact. energy: -1.499 local terms energy: -202.307965 where: bonds (distance) C4'-P energy: -45.910 bonds (distance) P-C4' energy: -33.954 flat angles C4'-P-C4' energy: -47.479 flat angles P-C4'-P energy: -28.190 tors. eta vs tors. theta energy: -46.774 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: 6, replica: 6 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -518.407549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.407549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.407549 (E_RNA) where: Base-Base interactions energy: -320.435 where: short stacking energy: -166.537 Base-Backbone interact. energy: -0.296 local terms energy: -197.676289 where: bonds (distance) C4'-P energy: -45.337 bonds (distance) P-C4' energy: -37.788 flat angles C4'-P-C4' energy: -46.370 flat angles P-C4'-P energy: -33.532 tors. eta vs tors. theta energy: -34.649 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: 7, replica: 9 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -512.496611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.496611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.496611 (E_RNA) where: Base-Base interactions energy: -337.452 where: short stacking energy: -149.387 Base-Backbone interact. energy: -0.219 local terms energy: -174.825685 where: bonds (distance) C4'-P energy: -40.129 bonds (distance) P-C4' energy: -38.936 flat angles C4'-P-C4' energy: -37.129 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -32.844 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: 10 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -365.448236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.448236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.448236 (E_RNA) where: Base-Base interactions energy: -221.694 where: short stacking energy: -103.700 Base-Backbone interact. energy: -2.052 local terms energy: -141.702157 where: bonds (distance) C4'-P energy: -29.387 bonds (distance) P-C4' energy: -44.926 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -35.357 tors. eta vs tors. theta energy: -7.090 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: 9, replica: 1 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -309.115081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.115081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.115081 (E_RNA) where: Base-Base interactions energy: -154.025 where: short stacking energy: -89.669 Base-Backbone interact. energy: -0.819 local terms energy: -154.270996 where: bonds (distance) C4'-P energy: -38.254 bonds (distance) P-C4' energy: -41.869 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -29.339 tors. eta vs tors. theta energy: -18.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -205.856110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.856110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.856110 (E_RNA) where: Base-Base interactions energy: -70.404 where: short stacking energy: -44.204 Base-Backbone interact. energy: -3.020 local terms energy: -132.432503 where: bonds (distance) C4'-P energy: -34.850 bonds (distance) P-C4' energy: -45.310 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: 7.509 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: 2 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -791.283734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.283734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.283734 (E_RNA) where: Base-Base interactions energy: -546.007 where: short stacking energy: -262.610 Base-Backbone interact. energy: -1.495 local terms energy: -243.781607 where: bonds (distance) C4'-P energy: -40.467 bonds (distance) P-C4' energy: -40.812 flat angles C4'-P-C4' energy: -51.764 flat angles P-C4'-P energy: -38.375 tors. eta vs tors. theta energy: -72.365 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: 2, replica: 4 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -732.416907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.416907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.416907 (E_RNA) where: Base-Base interactions energy: -486.861 where: short stacking energy: -220.131 Base-Backbone interact. energy: -0.708 local terms energy: -244.848244 where: bonds (distance) C4'-P energy: -47.513 bonds (distance) P-C4' energy: -51.096 flat angles C4'-P-C4' energy: -55.229 flat angles P-C4'-P energy: -30.572 tors. eta vs tors. theta energy: -60.438 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: 3, replica: 7 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -702.687631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.687631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.687631 (E_RNA) where: Base-Base interactions energy: -454.653 where: short stacking energy: -213.880 Base-Backbone interact. energy: -0.240 local terms energy: -247.794682 where: bonds (distance) C4'-P energy: -45.516 bonds (distance) P-C4' energy: -45.031 flat angles C4'-P-C4' energy: -51.022 flat angles P-C4'-P energy: -34.563 tors. eta vs tors. theta energy: -71.663 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: 4, replica: 3 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -683.855191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.855191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.855191 (E_RNA) where: Base-Base interactions energy: -446.487 where: short stacking energy: -207.997 Base-Backbone interact. energy: -0.978 local terms energy: -236.390052 where: bonds (distance) C4'-P energy: -46.666 bonds (distance) P-C4' energy: -46.721 flat angles C4'-P-C4' energy: -46.697 flat angles P-C4'-P energy: -35.167 tors. eta vs tors. theta energy: -61.139 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: 5, replica: 5 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -585.683249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.683249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.683249 (E_RNA) where: Base-Base interactions energy: -394.863 where: short stacking energy: -175.316 Base-Backbone interact. energy: -1.283 local terms energy: -189.536984 where: bonds (distance) C4'-P energy: -39.526 bonds (distance) P-C4' energy: -35.351 flat angles C4'-P-C4' energy: -45.219 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -46.842 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: 6, replica: 9 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -531.228326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.228326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.228326 (E_RNA) where: Base-Base interactions energy: -342.858 where: short stacking energy: -152.899 Base-Backbone interact. energy: -1.083 local terms energy: -187.288132 where: bonds (distance) C4'-P energy: -40.117 bonds (distance) P-C4' energy: -48.783 flat angles C4'-P-C4' energy: -42.000 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -37.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -490.980334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.980334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.980334 (E_RNA) where: Base-Base interactions energy: -306.814 where: short stacking energy: -159.696 Base-Backbone interact. energy: -0.684 local terms energy: -183.482420 where: bonds (distance) C4'-P energy: -37.965 bonds (distance) P-C4' energy: -44.509 flat angles C4'-P-C4' energy: -35.428 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -41.184 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: 8, replica: 10 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -370.982692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.982692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.982692 (E_RNA) where: Base-Base interactions energy: -216.798 where: short stacking energy: -116.679 Base-Backbone interact. energy: -1.289 local terms energy: -152.895405 where: bonds (distance) C4'-P energy: -31.892 bonds (distance) P-C4' energy: -41.782 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -24.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -313.839789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.839789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.839789 (E_RNA) where: Base-Base interactions energy: -164.014 where: short stacking energy: -98.412 Base-Backbone interact. energy: 1.102 local terms energy: -150.927840 where: bonds (distance) C4'-P energy: -32.613 bonds (distance) P-C4' energy: -44.252 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -13.683 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: 10, replica: 8 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -211.083811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.083811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.083811 (E_RNA) where: Base-Base interactions energy: -91.904 where: short stacking energy: -55.075 Base-Backbone interact. energy: -0.356 local terms energy: -118.824022 where: bonds (distance) C4'-P energy: -34.011 bonds (distance) P-C4' energy: -33.728 flat angles C4'-P-C4' energy: -35.610 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: 0.866 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: 1, replica: 2 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -797.954322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.954322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.954322 (E_RNA) where: Base-Base interactions energy: -546.106 where: short stacking energy: -257.622 Base-Backbone interact. energy: -1.235 local terms energy: -250.613052 where: bonds (distance) C4'-P energy: -47.430 bonds (distance) P-C4' energy: -42.328 flat angles C4'-P-C4' energy: -51.478 flat angles P-C4'-P energy: -34.724 tors. eta vs tors. theta energy: -74.652 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: 2, replica: 4 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -741.291981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.291981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.291981 (E_RNA) where: Base-Base interactions energy: -494.714 where: short stacking energy: -230.059 Base-Backbone interact. energy: -0.428 local terms energy: -246.150029 where: bonds (distance) C4'-P energy: -48.513 bonds (distance) P-C4' energy: -49.325 flat angles C4'-P-C4' energy: -49.462 flat angles P-C4'-P energy: -34.646 tors. eta vs tors. theta energy: -64.205 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: 3 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -702.683140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.683140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.683140 (E_RNA) where: Base-Base interactions energy: -466.456 where: short stacking energy: -228.941 Base-Backbone interact. energy: -0.543 local terms energy: -235.684595 where: bonds (distance) C4'-P energy: -45.635 bonds (distance) P-C4' energy: -40.895 flat angles C4'-P-C4' energy: -52.744 flat angles P-C4'-P energy: -31.923 tors. eta vs tors. theta energy: -64.488 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: 7 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -705.313243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.313243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.313243 (E_RNA) where: Base-Base interactions energy: -463.034 where: short stacking energy: -210.892 Base-Backbone interact. energy: -0.716 local terms energy: -241.562709 where: bonds (distance) C4'-P energy: -51.622 bonds (distance) P-C4' energy: -44.150 flat angles C4'-P-C4' energy: -44.017 flat angles P-C4'-P energy: -33.376 tors. eta vs tors. theta energy: -68.397 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: 9 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -553.468396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.468396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.468396 (E_RNA) where: Base-Base interactions energy: -344.322 where: short stacking energy: -193.632 Base-Backbone interact. energy: 0.600 local terms energy: -209.746630 where: bonds (distance) C4'-P energy: -42.554 bonds (distance) P-C4' energy: -43.202 flat angles C4'-P-C4' energy: -45.946 flat angles P-C4'-P energy: -32.543 tors. eta vs tors. theta energy: -45.502 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: 5 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -569.474713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.474713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.474713 (E_RNA) where: Base-Base interactions energy: -365.501 where: short stacking energy: -180.207 Base-Backbone interact. energy: -0.624 local terms energy: -203.349319 where: bonds (distance) C4'-P energy: -40.439 bonds (distance) P-C4' energy: -38.706 flat angles C4'-P-C4' energy: -39.078 flat angles P-C4'-P energy: -35.577 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -512.842586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.842586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.842586 (E_RNA) where: Base-Base interactions energy: -324.078 where: short stacking energy: -157.237 Base-Backbone interact. energy: 3.178 local terms energy: -191.941987 where: bonds (distance) C4'-P energy: -41.500 bonds (distance) P-C4' energy: -36.179 flat angles C4'-P-C4' energy: -40.945 flat angles P-C4'-P energy: -34.475 tors. eta vs tors. theta energy: -38.843 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: 10 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -357.147399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.147399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.147399 (E_RNA) where: Base-Base interactions energy: -197.868 where: short stacking energy: -104.965 Base-Backbone interact. energy: -1.099 local terms energy: -158.179709 where: bonds (distance) C4'-P energy: -36.898 bonds (distance) P-C4' energy: -40.877 flat angles C4'-P-C4' energy: -34.536 flat angles P-C4'-P energy: -28.571 tors. eta vs tors. theta energy: -17.297 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: 1 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -314.745673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.745673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.745673 (E_RNA) where: Base-Base interactions energy: -150.644 where: short stacking energy: -99.335 Base-Backbone interact. energy: -0.536 local terms energy: -163.565602 where: bonds (distance) C4'-P energy: -36.353 bonds (distance) P-C4' energy: -44.204 flat angles C4'-P-C4' energy: -38.476 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -17.658 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: 8 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -206.555098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.555098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.555098 (E_RNA) where: Base-Base interactions energy: -83.261 where: short stacking energy: -67.817 Base-Backbone interact. energy: -0.279 local terms energy: -123.014354 where: bonds (distance) C4'-P energy: -35.995 bonds (distance) P-C4' energy: -45.084 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -0.035 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: 1, replica: 2 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -802.107958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.107958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.107958 (E_RNA) where: Base-Base interactions energy: -549.231 where: short stacking energy: -231.441 Base-Backbone interact. energy: -0.373 local terms energy: -252.503968 where: bonds (distance) C4'-P energy: -47.549 bonds (distance) P-C4' energy: -40.382 flat angles C4'-P-C4' energy: -58.909 flat angles P-C4'-P energy: -35.686 tors. eta vs tors. theta energy: -69.978 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: 2, replica: 3 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -732.851120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.851120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.851120 (E_RNA) where: Base-Base interactions energy: -483.605 where: short stacking energy: -222.877 Base-Backbone interact. energy: 0.808 local terms energy: -250.053869 where: bonds (distance) C4'-P energy: -48.086 bonds (distance) P-C4' energy: -48.485 flat angles C4'-P-C4' energy: -47.398 flat angles P-C4'-P energy: -39.694 tors. eta vs tors. theta energy: -66.391 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: 4 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -727.613543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.613543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.613543 (E_RNA) where: Base-Base interactions energy: -500.816 where: short stacking energy: -230.016 Base-Backbone interact. energy: -1.366 local terms energy: -225.431728 where: bonds (distance) C4'-P energy: -41.066 bonds (distance) P-C4' energy: -42.090 flat angles C4'-P-C4' energy: -48.354 flat angles P-C4'-P energy: -30.006 tors. eta vs tors. theta energy: -63.915 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: 7 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -688.785507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.785507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.785507 (E_RNA) where: Base-Base interactions energy: -457.603 where: short stacking energy: -222.776 Base-Backbone interact. energy: -0.800 local terms energy: -230.383295 where: bonds (distance) C4'-P energy: -40.298 bonds (distance) P-C4' energy: -45.500 flat angles C4'-P-C4' energy: -38.226 flat angles P-C4'-P energy: -38.925 tors. eta vs tors. theta energy: -67.435 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: 5, replica: 9 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -575.575522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.575522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.575522 (E_RNA) where: Base-Base interactions energy: -363.570 where: short stacking energy: -177.416 Base-Backbone interact. energy: -1.909 local terms energy: -210.095779 where: bonds (distance) C4'-P energy: -42.509 bonds (distance) P-C4' energy: -42.089 flat angles C4'-P-C4' energy: -46.820 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -52.956 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: 6, replica: 6 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -545.359346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.359346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.359346 (E_RNA) where: Base-Base interactions energy: -347.768 where: short stacking energy: -171.631 Base-Backbone interact. energy: -1.183 local terms energy: -196.408493 where: bonds (distance) C4'-P energy: -37.494 bonds (distance) P-C4' energy: -44.153 flat angles C4'-P-C4' energy: -36.963 flat angles P-C4'-P energy: -29.450 tors. eta vs tors. theta energy: -48.348 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: 7, replica: 5 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -531.037319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.037319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.037319 (E_RNA) where: Base-Base interactions energy: -358.461 where: short stacking energy: -154.104 Base-Backbone interact. energy: 0.303 local terms energy: -172.878422 where: bonds (distance) C4'-P energy: -38.788 bonds (distance) P-C4' energy: -43.725 flat angles C4'-P-C4' energy: -41.303 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: -36.439 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: 8, replica: 10 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -350.685539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.685539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.685539 (E_RNA) where: Base-Base interactions energy: -199.199 where: short stacking energy: -87.128 Base-Backbone interact. energy: -0.426 local terms energy: -151.060683 where: bonds (distance) C4'-P energy: -38.607 bonds (distance) P-C4' energy: -38.058 flat angles C4'-P-C4' energy: -40.725 flat angles P-C4'-P energy: -33.445 tors. eta vs tors. theta energy: -0.226 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: 9, replica: 1 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -326.501989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.501989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.501989 (E_RNA) where: Base-Base interactions energy: -168.300 where: short stacking energy: -79.319 Base-Backbone interact. energy: -0.548 local terms energy: -157.653517 where: bonds (distance) C4'-P energy: -47.199 bonds (distance) P-C4' energy: -44.690 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -16.401 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: 8 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -202.454484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.454484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.454484 (E_RNA) where: Base-Base interactions energy: -69.422 where: short stacking energy: -68.121 Base-Backbone interact. energy: -1.190 local terms energy: -131.843155 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -34.226 flat angles C4'-P-C4' energy: -39.434 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -1.551 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: 1, replica: 2 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -795.844047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.844047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.844047 (E_RNA) where: Base-Base interactions energy: -548.767 where: short stacking energy: -245.606 Base-Backbone interact. energy: -1.034 local terms energy: -246.043159 where: bonds (distance) C4'-P energy: -36.858 bonds (distance) P-C4' energy: -45.253 flat angles C4'-P-C4' energy: -53.640 flat angles P-C4'-P energy: -36.114 tors. eta vs tors. theta energy: -74.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -728.472983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.472983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.472983 (E_RNA) where: Base-Base interactions energy: -490.817 where: short stacking energy: -224.240 Base-Backbone interact. energy: -0.391 local terms energy: -237.264932 where: bonds (distance) C4'-P energy: -46.667 bonds (distance) P-C4' energy: -42.555 flat angles C4'-P-C4' energy: -49.730 flat angles P-C4'-P energy: -33.730 tors. eta vs tors. theta energy: -64.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -725.171163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.171163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.171163 (E_RNA) where: Base-Base interactions energy: -492.434 where: short stacking energy: -228.870 Base-Backbone interact. energy: -0.268 local terms energy: -232.470043 where: bonds (distance) C4'-P energy: -42.333 bonds (distance) P-C4' energy: -45.335 flat angles C4'-P-C4' energy: -49.279 flat angles P-C4'-P energy: -33.473 tors. eta vs tors. theta energy: -62.049 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: 7 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -688.253115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.253115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.253115 (E_RNA) where: Base-Base interactions energy: -460.735 where: short stacking energy: -217.198 Base-Backbone interact. energy: 0.268 local terms energy: -227.785717 where: bonds (distance) C4'-P energy: -42.893 bonds (distance) P-C4' energy: -36.498 flat angles C4'-P-C4' energy: -48.811 flat angles P-C4'-P energy: -34.623 tors. eta vs tors. theta energy: -64.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -542.855261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.855261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.855261 (E_RNA) where: Base-Base interactions energy: -330.674 where: short stacking energy: -168.820 Base-Backbone interact. energy: -1.161 local terms energy: -211.019478 where: bonds (distance) C4'-P energy: -52.306 bonds (distance) P-C4' energy: -47.589 flat angles C4'-P-C4' energy: -37.131 flat angles P-C4'-P energy: -28.356 tors. eta vs tors. theta energy: -45.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -529.622259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.622259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.622259 (E_RNA) where: Base-Base interactions energy: -325.567 where: short stacking energy: -166.035 Base-Backbone interact. energy: 0.490 local terms energy: -204.545323 where: bonds (distance) C4'-P energy: -47.388 bonds (distance) P-C4' energy: -36.218 flat angles C4'-P-C4' energy: -41.093 flat angles P-C4'-P energy: -32.147 tors. eta vs tors. theta energy: -47.700 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: 7, replica: 5 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -573.666983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.666983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.666983 (E_RNA) where: Base-Base interactions energy: -387.464 where: short stacking energy: -169.612 Base-Backbone interact. energy: -0.645 local terms energy: -185.558041 where: bonds (distance) C4'-P energy: -39.972 bonds (distance) P-C4' energy: -41.856 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -46.507 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: 10 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -322.858674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.858674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.858674 (E_RNA) where: Base-Base interactions energy: -195.733 where: short stacking energy: -105.668 Base-Backbone interact. energy: -0.461 local terms energy: -126.664539 where: bonds (distance) C4'-P energy: -30.340 bonds (distance) P-C4' energy: -38.847 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -9.002 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: 9, replica: 1 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -302.845683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.845683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.845683 (E_RNA) where: Base-Base interactions energy: -147.370 where: short stacking energy: -81.165 Base-Backbone interact. energy: -1.623 local terms energy: -153.853216 where: bonds (distance) C4'-P energy: -45.966 bonds (distance) P-C4' energy: -47.056 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -1.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -231.440056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.440056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.440056 (E_RNA) where: Base-Base interactions energy: -109.984 where: short stacking energy: -66.367 Base-Backbone interact. energy: -2.447 local terms energy: -119.009305 where: bonds (distance) C4'-P energy: -32.783 bonds (distance) P-C4' energy: -40.108 flat angles C4'-P-C4' energy: -37.922 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: 6.188 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: 2 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -808.714342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.714342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.714342 (E_RNA) where: Base-Base interactions energy: -544.614 where: short stacking energy: -251.709 Base-Backbone interact. energy: -1.455 local terms energy: -262.645549 where: bonds (distance) C4'-P energy: -45.363 bonds (distance) P-C4' energy: -49.944 flat angles C4'-P-C4' energy: -49.529 flat angles P-C4'-P energy: -39.622 tors. eta vs tors. theta energy: -78.187 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: 2, replica: 4 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -737.448038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.448038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.448038 (E_RNA) where: Base-Base interactions energy: -500.689 where: short stacking energy: -235.480 Base-Backbone interact. energy: -0.411 local terms energy: -236.348029 where: bonds (distance) C4'-P energy: -38.401 bonds (distance) P-C4' energy: -50.037 flat angles C4'-P-C4' energy: -44.763 flat angles P-C4'-P energy: -36.526 tors. eta vs tors. theta energy: -66.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -700.422640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.422640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.422640 (E_RNA) where: Base-Base interactions energy: -464.473 where: short stacking energy: -232.196 Base-Backbone interact. energy: -2.690 local terms energy: -233.260052 where: bonds (distance) C4'-P energy: -43.830 bonds (distance) P-C4' energy: -44.806 flat angles C4'-P-C4' energy: -46.158 flat angles P-C4'-P energy: -31.957 tors. eta vs tors. theta energy: -66.509 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: 4, replica: 7 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -680.755413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.755413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.755413 (E_RNA) where: Base-Base interactions energy: -456.982 where: short stacking energy: -212.104 Base-Backbone interact. energy: -0.726 local terms energy: -223.047209 where: bonds (distance) C4'-P energy: -38.913 bonds (distance) P-C4' energy: -43.231 flat angles C4'-P-C4' energy: -42.996 flat angles P-C4'-P energy: -29.729 tors. eta vs tors. theta energy: -68.178 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: 5, replica: 6 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -552.748914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.748914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.748914 (E_RNA) where: Base-Base interactions energy: -350.794 where: short stacking energy: -179.427 Base-Backbone interact. energy: 0.635 local terms energy: -202.590291 where: bonds (distance) C4'-P energy: -40.624 bonds (distance) P-C4' energy: -43.109 flat angles C4'-P-C4' energy: -45.777 flat angles P-C4'-P energy: -29.129 tors. eta vs tors. theta energy: -43.952 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: 5 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -560.539283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.539283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.539283 (E_RNA) where: Base-Base interactions energy: -381.458 where: short stacking energy: -173.889 Base-Backbone interact. energy: -0.291 local terms energy: -178.790511 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -37.888 flat angles C4'-P-C4' energy: -35.221 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -50.755 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: 9 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -497.563039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.563039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.563039 (E_RNA) where: Base-Base interactions energy: -320.452 where: short stacking energy: -166.518 Base-Backbone interact. energy: -0.707 local terms energy: -176.404180 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -35.046 flat angles C4'-P-C4' energy: -39.633 flat angles P-C4'-P energy: -31.802 tors. eta vs tors. theta energy: -43.304 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: 10 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -379.667248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.667248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.667248 (E_RNA) where: Base-Base interactions energy: -210.701 where: short stacking energy: -112.340 Base-Backbone interact. energy: -2.168 local terms energy: -166.797947 where: bonds (distance) C4'-P energy: -45.611 bonds (distance) P-C4' energy: -38.076 flat angles C4'-P-C4' energy: -42.652 flat angles P-C4'-P energy: -27.848 tors. eta vs tors. theta energy: -12.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -302.949683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.949683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.949683 (E_RNA) where: Base-Base interactions energy: -157.602 where: short stacking energy: -98.195 Base-Backbone interact. energy: -0.015 local terms energy: -145.332743 where: bonds (distance) C4'-P energy: -36.581 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -37.205 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -19.046 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: 10, replica: 8 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -219.698064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.698064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.698064 (E_RNA) where: Base-Base interactions energy: -109.210 where: short stacking energy: -73.775 Base-Backbone interact. energy: 2.408 local terms energy: -112.896092 where: bonds (distance) C4'-P energy: -35.307 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -20.959 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: 2 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -802.581764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.581764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.581764 (E_RNA) where: Base-Base interactions energy: -544.706 where: short stacking energy: -260.135 Base-Backbone interact. energy: 1.555 local terms energy: -259.430591 where: bonds (distance) C4'-P energy: -42.652 bonds (distance) P-C4' energy: -50.085 flat angles C4'-P-C4' energy: -52.359 flat angles P-C4'-P energy: -38.860 tors. eta vs tors. theta energy: -75.475 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: 4 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -756.951379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.951379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.951379 (E_RNA) where: Base-Base interactions energy: -509.461 where: short stacking energy: -232.003 Base-Backbone interact. energy: -0.394 local terms energy: -247.096243 where: bonds (distance) C4'-P energy: -42.641 bonds (distance) P-C4' energy: -46.562 flat angles C4'-P-C4' energy: -53.247 flat angles P-C4'-P energy: -37.206 tors. eta vs tors. theta energy: -67.442 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: 3, replica: 3 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -683.983210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.983210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.983210 (E_RNA) where: Base-Base interactions energy: -457.922 where: short stacking energy: -211.888 Base-Backbone interact. energy: -0.896 local terms energy: -225.165784 where: bonds (distance) C4'-P energy: -34.641 bonds (distance) P-C4' energy: -40.790 flat angles C4'-P-C4' energy: -50.961 flat angles P-C4'-P energy: -37.218 tors. eta vs tors. theta energy: -61.556 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: 7 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -696.507001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.507001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.507001 (E_RNA) where: Base-Base interactions energy: -470.962 where: short stacking energy: -228.287 Base-Backbone interact. energy: -0.990 local terms energy: -224.554415 where: bonds (distance) C4'-P energy: -39.505 bonds (distance) P-C4' energy: -36.545 flat angles C4'-P-C4' energy: -45.729 flat angles P-C4'-P energy: -28.791 tors. eta vs tors. theta energy: -73.984 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: 5, replica: 5 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -602.014328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.014328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.014328 (E_RNA) where: Base-Base interactions energy: -399.635 where: short stacking energy: -176.709 Base-Backbone interact. energy: -0.563 local terms energy: -201.816382 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -44.471 flat angles C4'-P-C4' energy: -46.947 flat angles P-C4'-P energy: -33.980 tors. eta vs tors. theta energy: -47.924 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: 6 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -528.519393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.519393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.519393 (E_RNA) where: Base-Base interactions energy: -328.180 where: short stacking energy: -175.198 Base-Backbone interact. energy: 2.125 local terms energy: -202.464988 where: bonds (distance) C4'-P energy: -45.870 bonds (distance) P-C4' energy: -43.642 flat angles C4'-P-C4' energy: -45.901 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -41.538 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: 7, replica: 9 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -487.037864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.037864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.037864 (E_RNA) where: Base-Base interactions energy: -298.616 where: short stacking energy: -158.292 Base-Backbone interact. energy: -1.872 local terms energy: -186.549400 where: bonds (distance) C4'-P energy: -38.760 bonds (distance) P-C4' energy: -39.766 flat angles C4'-P-C4' energy: -44.340 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -37.755 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: 8, replica: 10 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -370.524087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.524087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.524087 (E_RNA) where: Base-Base interactions energy: -218.120 where: short stacking energy: -132.671 Base-Backbone interact. energy: -1.506 local terms energy: -150.897974 where: bonds (distance) C4'-P energy: -38.033 bonds (distance) P-C4' energy: -34.482 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -25.390 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: 1 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -314.516864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.516864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.516864 (E_RNA) where: Base-Base interactions energy: -180.255 where: short stacking energy: -86.455 Base-Backbone interact. energy: -1.178 local terms energy: -133.084472 where: bonds (distance) C4'-P energy: -32.962 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -37.583 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -8.286 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: 8 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -202.386415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.386415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.386415 (E_RNA) where: Base-Base interactions energy: -69.226 where: short stacking energy: -61.802 Base-Backbone interact. energy: 3.695 local terms energy: -136.855844 where: bonds (distance) C4'-P energy: -45.261 bonds (distance) P-C4' energy: -45.250 flat angles C4'-P-C4' energy: -20.709 flat angles P-C4'-P energy: -18.916 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: 2 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -811.908007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.908007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.908007 (E_RNA) where: Base-Base interactions energy: -562.865 where: short stacking energy: -247.530 Base-Backbone interact. energy: -0.830 local terms energy: -248.213761 where: bonds (distance) C4'-P energy: -48.733 bonds (distance) P-C4' energy: -46.248 flat angles C4'-P-C4' energy: -48.561 flat angles P-C4'-P energy: -29.232 tors. eta vs tors. theta energy: -75.439 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: 3 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -723.012723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.012723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.012723 (E_RNA) where: Base-Base interactions energy: -486.435 where: short stacking energy: -229.010 Base-Backbone interact. energy: -2.470 local terms energy: -234.108167 where: bonds (distance) C4'-P energy: -44.858 bonds (distance) P-C4' energy: -41.454 flat angles C4'-P-C4' energy: -45.639 flat angles P-C4'-P energy: -32.224 tors. eta vs tors. theta energy: -69.934 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: 3, replica: 4 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -734.026551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.026551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.026551 (E_RNA) where: Base-Base interactions energy: -494.900 where: short stacking energy: -227.849 Base-Backbone interact. energy: -0.810 local terms energy: -238.316458 where: bonds (distance) C4'-P energy: -37.972 bonds (distance) P-C4' energy: -47.835 flat angles C4'-P-C4' energy: -48.447 flat angles P-C4'-P energy: -32.607 tors. eta vs tors. theta energy: -71.455 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: 7 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -706.941689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.941689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.941689 (E_RNA) where: Base-Base interactions energy: -459.730 where: short stacking energy: -220.162 Base-Backbone interact. energy: -0.242 local terms energy: -246.969456 where: bonds (distance) C4'-P energy: -38.787 bonds (distance) P-C4' energy: -49.296 flat angles C4'-P-C4' energy: -53.300 flat angles P-C4'-P energy: -33.382 tors. eta vs tors. theta energy: -72.205 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: 5, replica: 5 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -615.311895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.311895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.311895 (E_RNA) where: Base-Base interactions energy: -399.026 where: short stacking energy: -190.011 Base-Backbone interact. energy: -0.914 local terms energy: -215.372364 where: bonds (distance) C4'-P energy: -41.176 bonds (distance) P-C4' energy: -35.234 flat angles C4'-P-C4' energy: -52.048 flat angles P-C4'-P energy: -38.308 tors. eta vs tors. theta energy: -48.605 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: 6, replica: 9 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -530.831169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.831169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.831169 (E_RNA) where: Base-Base interactions energy: -339.258 where: short stacking energy: -176.803 Base-Backbone interact. energy: -0.218 local terms energy: -191.354445 where: bonds (distance) C4'-P energy: -29.628 bonds (distance) P-C4' energy: -42.995 flat angles C4'-P-C4' energy: -47.048 flat angles P-C4'-P energy: -31.668 tors. eta vs tors. theta energy: -40.015 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: 7, replica: 6 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -501.439043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.439043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.439043 (E_RNA) where: Base-Base interactions energy: -315.126 where: short stacking energy: -150.420 Base-Backbone interact. energy: -1.324 local terms energy: -184.989211 where: bonds (distance) C4'-P energy: -38.415 bonds (distance) P-C4' energy: -32.974 flat angles C4'-P-C4' energy: -43.603 flat angles P-C4'-P energy: -28.084 tors. eta vs tors. theta energy: -41.913 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: 10 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -365.156094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.156094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.156094 (E_RNA) where: Base-Base interactions energy: -204.417 where: short stacking energy: -110.632 Base-Backbone interact. energy: 0.807 local terms energy: -161.546484 where: bonds (distance) C4'-P energy: -36.099 bonds (distance) P-C4' energy: -45.283 flat angles C4'-P-C4' energy: -38.642 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -22.404 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: 9, replica: 1 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -329.266274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.266274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.266274 (E_RNA) where: Base-Base interactions energy: -176.511 where: short stacking energy: -94.571 Base-Backbone interact. energy: -1.598 local terms energy: -151.157590 where: bonds (distance) C4'-P energy: -36.150 bonds (distance) P-C4' energy: -33.766 flat angles C4'-P-C4' energy: -40.086 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -15.470 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: 10, replica: 8 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -195.983177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.983177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.983177 (E_RNA) where: Base-Base interactions energy: -78.124 where: short stacking energy: -73.247 Base-Backbone interact. energy: -0.422 local terms energy: -117.437316 where: bonds (distance) C4'-P energy: -33.046 bonds (distance) P-C4' energy: -34.805 flat angles C4'-P-C4' energy: -39.277 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: 6.129 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: 1, replica: 2 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -808.147875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.147875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.147875 (E_RNA) where: Base-Base interactions energy: -554.532 where: short stacking energy: -251.031 Base-Backbone interact. energy: -0.434 local terms energy: -253.181968 where: bonds (distance) C4'-P energy: -42.320 bonds (distance) P-C4' energy: -42.854 flat angles C4'-P-C4' energy: -52.753 flat angles P-C4'-P energy: -39.246 tors. eta vs tors. theta energy: -76.009 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: 3 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -732.845392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.845392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.845392 (E_RNA) where: Base-Base interactions energy: -484.551 where: short stacking energy: -223.015 Base-Backbone interact. energy: -0.879 local terms energy: -247.415510 where: bonds (distance) C4'-P energy: -42.408 bonds (distance) P-C4' energy: -44.887 flat angles C4'-P-C4' energy: -53.001 flat angles P-C4'-P energy: -36.877 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: 3, replica: 7 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -710.736440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.736440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.736440 (E_RNA) where: Base-Base interactions energy: -473.160 where: short stacking energy: -233.669 Base-Backbone interact. energy: -1.832 local terms energy: -235.743869 where: bonds (distance) C4'-P energy: -40.750 bonds (distance) P-C4' energy: -37.857 flat angles C4'-P-C4' energy: -57.083 flat angles P-C4'-P energy: -28.222 tors. eta vs tors. theta energy: -71.832 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: 4 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -718.419214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.419214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.419214 (E_RNA) where: Base-Base interactions energy: -486.243 where: short stacking energy: -223.744 Base-Backbone interact. energy: -0.497 local terms energy: -231.678771 where: bonds (distance) C4'-P energy: -45.213 bonds (distance) P-C4' energy: -47.526 flat angles C4'-P-C4' energy: -47.331 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -69.334 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: 5, replica: 5 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -596.382665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.382665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.382665 (E_RNA) where: Base-Base interactions energy: -389.419 where: short stacking energy: -180.351 Base-Backbone interact. energy: 0.533 local terms energy: -207.497135 where: bonds (distance) C4'-P energy: -38.098 bonds (distance) P-C4' energy: -38.987 flat angles C4'-P-C4' energy: -42.295 flat angles P-C4'-P energy: -32.237 tors. eta vs tors. theta energy: -55.880 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: 6, replica: 9 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -526.829819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.829819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.829819 (E_RNA) where: Base-Base interactions energy: -330.499 where: short stacking energy: -174.867 Base-Backbone interact. energy: 0.949 local terms energy: -197.279412 where: bonds (distance) C4'-P energy: -40.939 bonds (distance) P-C4' energy: -39.090 flat angles C4'-P-C4' energy: -47.273 flat angles P-C4'-P energy: -28.080 tors. eta vs tors. theta energy: -41.898 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: 7, replica: 6 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -506.584822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.584822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.584822 (E_RNA) where: Base-Base interactions energy: -312.237 where: short stacking energy: -155.851 Base-Backbone interact. energy: 0.354 local terms energy: -194.701368 where: bonds (distance) C4'-P energy: -48.446 bonds (distance) P-C4' energy: -40.897 flat angles C4'-P-C4' energy: -44.320 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -33.565 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: 8, replica: 10 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -370.061641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.061641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.061641 (E_RNA) where: Base-Base interactions energy: -202.548 where: short stacking energy: -110.299 Base-Backbone interact. energy: -0.458 local terms energy: -167.054858 where: bonds (distance) C4'-P energy: -38.600 bonds (distance) P-C4' energy: -49.537 flat angles C4'-P-C4' energy: -37.098 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -24.502 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: 9, replica: 1 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -311.835455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.835455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.835455 (E_RNA) where: Base-Base interactions energy: -173.560 where: short stacking energy: -84.772 Base-Backbone interact. energy: 6.222 local terms energy: -144.497384 where: bonds (distance) C4'-P energy: -39.688 bonds (distance) P-C4' energy: -43.776 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -6.421 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: 8 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -204.985517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.985517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.985517 (E_RNA) where: Base-Base interactions energy: -74.008 where: short stacking energy: -63.858 Base-Backbone interact. energy: 1.413 local terms energy: -132.390600 where: bonds (distance) C4'-P energy: -35.049 bonds (distance) P-C4' energy: -35.981 flat angles C4'-P-C4' energy: -36.612 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: 0.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -804.529603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.529603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.529603 (E_RNA) where: Base-Base interactions energy: -545.237 where: short stacking energy: -249.095 Base-Backbone interact. energy: -1.426 local terms energy: -257.866624 where: bonds (distance) C4'-P energy: -46.244 bonds (distance) P-C4' energy: -49.379 flat angles C4'-P-C4' energy: -56.204 flat angles P-C4'-P energy: -37.022 tors. eta vs tors. theta energy: -69.017 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: 2, replica: 3 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -760.294021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.294021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.294021 (E_RNA) where: Base-Base interactions energy: -511.924 where: short stacking energy: -229.873 Base-Backbone interact. energy: -3.805 local terms energy: -244.564298 where: bonds (distance) C4'-P energy: -44.543 bonds (distance) P-C4' energy: -44.292 flat angles C4'-P-C4' energy: -51.047 flat angles P-C4'-P energy: -36.120 tors. eta vs tors. theta energy: -68.562 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: 3, replica: 7 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -699.384155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.384155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.384155 (E_RNA) where: Base-Base interactions energy: -472.580 where: short stacking energy: -235.730 Base-Backbone interact. energy: -2.455 local terms energy: -224.349630 where: bonds (distance) C4'-P energy: -34.023 bonds (distance) P-C4' energy: -46.368 flat angles C4'-P-C4' energy: -43.172 flat angles P-C4'-P energy: -34.561 tors. eta vs tors. theta energy: -66.226 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: 4 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -712.751550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.751550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.751550 (E_RNA) where: Base-Base interactions energy: -491.982 where: short stacking energy: -222.982 Base-Backbone interact. energy: -0.189 local terms energy: -220.580598 where: bonds (distance) C4'-P energy: -34.105 bonds (distance) P-C4' energy: -38.862 flat angles C4'-P-C4' energy: -50.828 flat angles P-C4'-P energy: -35.629 tors. eta vs tors. theta energy: -61.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -618.426765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.426765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.426765 (E_RNA) where: Base-Base interactions energy: -412.238 where: short stacking energy: -213.770 Base-Backbone interact. energy: -0.639 local terms energy: -205.549629 where: bonds (distance) C4'-P energy: -41.197 bonds (distance) P-C4' energy: -33.003 flat angles C4'-P-C4' energy: -48.176 flat angles P-C4'-P energy: -31.561 tors. eta vs tors. theta energy: -51.614 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: 6 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -498.348861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.348861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.348861 (E_RNA) where: Base-Base interactions energy: -330.249 where: short stacking energy: -150.621 Base-Backbone interact. energy: -0.107 local terms energy: -167.992922 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -35.550 flat angles C4'-P-C4' energy: -38.352 flat angles P-C4'-P energy: -32.140 tors. eta vs tors. theta energy: -33.782 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: 9 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -518.958141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.958141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.958141 (E_RNA) where: Base-Base interactions energy: -335.985 where: short stacking energy: -184.257 Base-Backbone interact. energy: -0.164 local terms energy: -182.809890 where: bonds (distance) C4'-P energy: -30.840 bonds (distance) P-C4' energy: -41.568 flat angles C4'-P-C4' energy: -37.694 flat angles P-C4'-P energy: -29.886 tors. eta vs tors. theta energy: -42.822 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: 8, replica: 1 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -341.902204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.902204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.902204 (E_RNA) where: Base-Base interactions energy: -194.896 where: short stacking energy: -101.435 Base-Backbone interact. energy: 2.311 local terms energy: -149.317441 where: bonds (distance) C4'-P energy: -32.777 bonds (distance) P-C4' energy: -36.979 flat angles C4'-P-C4' energy: -41.362 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -17.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -378.577673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.577673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.577673 (E_RNA) where: Base-Base interactions energy: -213.814 where: short stacking energy: -116.521 Base-Backbone interact. energy: -0.838 local terms energy: -163.926199 where: bonds (distance) C4'-P energy: -36.047 bonds (distance) P-C4' energy: -40.480 flat angles C4'-P-C4' energy: -42.763 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -23.477 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: 8 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -200.735405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.735405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.735405 (E_RNA) where: Base-Base interactions energy: -65.772 where: short stacking energy: -59.796 Base-Backbone interact. energy: 0.573 local terms energy: -135.535850 where: bonds (distance) C4'-P energy: -30.787 bonds (distance) P-C4' energy: -41.217 flat angles C4'-P-C4' energy: -39.337 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -1.920 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: 1, replica: 2 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -826.242774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.242774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.242774 (E_RNA) where: Base-Base interactions energy: -574.982 where: short stacking energy: -249.950 Base-Backbone interact. energy: 0.498 local terms energy: -251.759388 where: bonds (distance) C4'-P energy: -40.770 bonds (distance) P-C4' energy: -49.577 flat angles C4'-P-C4' energy: -49.435 flat angles P-C4'-P energy: -39.154 tors. eta vs tors. theta energy: -72.823 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: 2, replica: 3 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -728.320760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.320760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.320760 (E_RNA) where: Base-Base interactions energy: -488.503 where: short stacking energy: -235.385 Base-Backbone interact. energy: -0.958 local terms energy: -238.859333 where: bonds (distance) C4'-P energy: -42.883 bonds (distance) P-C4' energy: -50.460 flat angles C4'-P-C4' energy: -44.960 flat angles P-C4'-P energy: -34.674 tors. eta vs tors. theta energy: -65.881 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: 3, replica: 4 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -724.407534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.407534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.407534 (E_RNA) where: Base-Base interactions energy: -505.693 where: short stacking energy: -232.410 Base-Backbone interact. energy: 0.239 local terms energy: -218.954153 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -39.184 flat angles C4'-P-C4' energy: -53.794 flat angles P-C4'-P energy: -33.238 tors. eta vs tors. theta energy: -66.860 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: 7 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -699.530752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.530752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.530752 (E_RNA) where: Base-Base interactions energy: -455.336 where: short stacking energy: -220.134 Base-Backbone interact. energy: 0.950 local terms energy: -245.144640 where: bonds (distance) C4'-P energy: -52.987 bonds (distance) P-C4' energy: -45.543 flat angles C4'-P-C4' energy: -54.828 flat angles P-C4'-P energy: -31.368 tors. eta vs tors. theta energy: -60.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -607.849472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.849472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.849472 (E_RNA) where: Base-Base interactions energy: -395.172 where: short stacking energy: -195.175 Base-Backbone interact. energy: -0.878 local terms energy: -211.799926 where: bonds (distance) C4'-P energy: -39.324 bonds (distance) P-C4' energy: -34.988 flat angles C4'-P-C4' energy: -48.852 flat angles P-C4'-P energy: -33.282 tors. eta vs tors. theta energy: -55.354 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: 6 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -505.268792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.268792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.268792 (E_RNA) where: Base-Base interactions energy: -325.888 where: short stacking energy: -176.840 Base-Backbone interact. energy: 0.875 local terms energy: -180.255608 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -44.911 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -30.454 tors. eta vs tors. theta energy: -43.591 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: 9 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -467.058066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.058066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.058066 (E_RNA) where: Base-Base interactions energy: -297.535 where: short stacking energy: -166.406 Base-Backbone interact. energy: -0.400 local terms energy: -169.123121 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -35.080 flat angles C4'-P-C4' energy: -44.118 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -46.437 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: 8, replica: 1 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -344.801736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.801736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.801736 (E_RNA) where: Base-Base interactions energy: -184.132 where: short stacking energy: -110.488 Base-Backbone interact. energy: -0.899 local terms energy: -159.771492 where: bonds (distance) C4'-P energy: -38.103 bonds (distance) P-C4' energy: -34.384 flat angles C4'-P-C4' energy: -37.414 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -26.013 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: 10 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -355.151736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.151736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.151736 (E_RNA) where: Base-Base interactions energy: -205.930 where: short stacking energy: -105.629 Base-Backbone interact. energy: 0.302 local terms energy: -149.523284 where: bonds (distance) C4'-P energy: -42.047 bonds (distance) P-C4' energy: -36.581 flat angles C4'-P-C4' energy: -36.471 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -20.902 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: 8 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -202.463436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.463436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.463436 (E_RNA) where: Base-Base interactions energy: -65.119 where: short stacking energy: -54.655 Base-Backbone interact. energy: -0.901 local terms energy: -136.443619 where: bonds (distance) C4'-P energy: -42.601 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -41.687 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: 1.291 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: 2 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -820.650646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.650646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.650646 (E_RNA) where: Base-Base interactions energy: -566.694 where: short stacking energy: -254.214 Base-Backbone interact. energy: -0.584 local terms energy: -253.372811 where: bonds (distance) C4'-P energy: -49.929 bonds (distance) P-C4' energy: -40.598 flat angles C4'-P-C4' energy: -52.839 flat angles P-C4'-P energy: -38.070 tors. eta vs tors. theta energy: -71.936 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: 4 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -751.783977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.783977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.783977 (E_RNA) where: Base-Base interactions energy: -499.221 where: short stacking energy: -231.097 Base-Backbone interact. energy: -0.722 local terms energy: -251.841507 where: bonds (distance) C4'-P energy: -47.697 bonds (distance) P-C4' energy: -53.265 flat angles C4'-P-C4' energy: -50.799 flat angles P-C4'-P energy: -30.279 tors. eta vs tors. theta energy: -69.801 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: 3 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -702.419686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.419686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.419686 (E_RNA) where: Base-Base interactions energy: -459.108 where: short stacking energy: -227.103 Base-Backbone interact. energy: -1.191 local terms energy: -242.120545 where: bonds (distance) C4'-P energy: -39.140 bonds (distance) P-C4' energy: -48.550 flat angles C4'-P-C4' energy: -48.891 flat angles P-C4'-P energy: -36.697 tors. eta vs tors. theta energy: -68.842 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: 4, replica: 7 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -666.437506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.437506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.437506 (E_RNA) where: Base-Base interactions energy: -445.379 where: short stacking energy: -202.142 Base-Backbone interact. energy: -0.403 local terms energy: -220.655796 where: bonds (distance) C4'-P energy: -39.588 bonds (distance) P-C4' energy: -41.219 flat angles C4'-P-C4' energy: -44.684 flat angles P-C4'-P energy: -33.458 tors. eta vs tors. theta energy: -61.707 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: 5, replica: 5 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -610.556488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.556488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.556488 (E_RNA) where: Base-Base interactions energy: -402.340 where: short stacking energy: -194.600 Base-Backbone interact. energy: -0.432 local terms energy: -207.784402 where: bonds (distance) C4'-P energy: -39.779 bonds (distance) P-C4' energy: -41.834 flat angles C4'-P-C4' energy: -39.446 flat angles P-C4'-P energy: -32.566 tors. eta vs tors. theta energy: -54.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -530.656159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.656159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.656159 (E_RNA) where: Base-Base interactions energy: -333.875 where: short stacking energy: -157.865 Base-Backbone interact. energy: 0.985 local terms energy: -197.766345 where: bonds (distance) C4'-P energy: -35.189 bonds (distance) P-C4' energy: -38.060 flat angles C4'-P-C4' energy: -47.744 flat angles P-C4'-P energy: -30.619 tors. eta vs tors. theta energy: -46.155 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: 9 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -477.623952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.623952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.623952 (E_RNA) where: Base-Base interactions energy: -296.508 where: short stacking energy: -151.927 Base-Backbone interact. energy: 1.003 local terms energy: -182.119194 where: bonds (distance) C4'-P energy: -47.748 bonds (distance) P-C4' energy: -43.987 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -37.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -390.705535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.705535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.705535 (E_RNA) where: Base-Base interactions energy: -224.127 where: short stacking energy: -119.112 Base-Backbone interact. energy: -0.141 local terms energy: -166.437536 where: bonds (distance) C4'-P energy: -38.052 bonds (distance) P-C4' energy: -40.374 flat angles C4'-P-C4' energy: -38.858 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -28.906 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: 9, replica: 1 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -363.766515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.766515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.766515 (E_RNA) where: Base-Base interactions energy: -197.191 where: short stacking energy: -125.768 Base-Backbone interact. energy: 0.317 local terms energy: -166.892137 where: bonds (distance) C4'-P energy: -39.318 bonds (distance) P-C4' energy: -35.206 flat angles C4'-P-C4' energy: -37.585 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -28.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -204.540221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.540221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.540221 (E_RNA) where: Base-Base interactions energy: -65.868 where: short stacking energy: -52.807 Base-Backbone interact. energy: -0.501 local terms energy: -138.170601 where: bonds (distance) C4'-P energy: -30.827 bonds (distance) P-C4' energy: -41.232 flat angles C4'-P-C4' energy: -37.349 flat angles P-C4'-P energy: -27.395 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: 2 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -809.285782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.285782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.285782 (E_RNA) where: Base-Base interactions energy: -551.862 where: short stacking energy: -262.164 Base-Backbone interact. energy: -0.441 local terms energy: -256.982184 where: bonds (distance) C4'-P energy: -40.137 bonds (distance) P-C4' energy: -46.506 flat angles C4'-P-C4' energy: -56.423 flat angles P-C4'-P energy: -37.495 tors. eta vs tors. theta energy: -76.421 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: 4 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -736.137103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.137103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.137103 (E_RNA) where: Base-Base interactions energy: -493.354 where: short stacking energy: -228.989 Base-Backbone interact. energy: 1.692 local terms energy: -244.475602 where: bonds (distance) C4'-P energy: -43.175 bonds (distance) P-C4' energy: -49.597 flat angles C4'-P-C4' energy: -52.601 flat angles P-C4'-P energy: -35.708 tors. eta vs tors. theta energy: -63.394 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: 3, replica: 7 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -691.492774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.492774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.492774 (E_RNA) where: Base-Base interactions energy: -452.717 where: short stacking energy: -206.111 Base-Backbone interact. energy: -0.930 local terms energy: -237.846249 where: bonds (distance) C4'-P energy: -43.223 bonds (distance) P-C4' energy: -46.421 flat angles C4'-P-C4' energy: -47.219 flat angles P-C4'-P energy: -36.247 tors. eta vs tors. theta energy: -64.738 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: 4, replica: 3 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -686.297337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.297337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.297337 (E_RNA) where: Base-Base interactions energy: -466.360 where: short stacking energy: -231.239 Base-Backbone interact. energy: -0.658 local terms energy: -219.279642 where: bonds (distance) C4'-P energy: -37.420 bonds (distance) P-C4' energy: -41.670 flat angles C4'-P-C4' energy: -47.895 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -65.857 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: 5, replica: 5 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -631.583887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.583887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.583887 (E_RNA) where: Base-Base interactions energy: -399.944 where: short stacking energy: -211.102 Base-Backbone interact. energy: -0.191 local terms energy: -231.449092 where: bonds (distance) C4'-P energy: -46.561 bonds (distance) P-C4' energy: -43.597 flat angles C4'-P-C4' energy: -55.212 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -61.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -548.436472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.436472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.436472 (E_RNA) where: Base-Base interactions energy: -341.181 where: short stacking energy: -169.053 Base-Backbone interact. energy: -1.326 local terms energy: -205.929647 where: bonds (distance) C4'-P energy: -40.540 bonds (distance) P-C4' energy: -35.875 flat angles C4'-P-C4' energy: -47.755 flat angles P-C4'-P energy: -38.659 tors. eta vs tors. theta energy: -43.101 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: 7, replica: 9 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -484.827437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.827437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.827437 (E_RNA) where: Base-Base interactions energy: -308.031 where: short stacking energy: -163.084 Base-Backbone interact. energy: -0.182 local terms energy: -176.614796 where: bonds (distance) C4'-P energy: -31.260 bonds (distance) P-C4' energy: -40.587 flat angles C4'-P-C4' energy: -43.197 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -33.783 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: 488 Temperature: 1.250000 Total energy: -368.584393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.584393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.584393 (E_RNA) where: Base-Base interactions energy: -205.212 where: short stacking energy: -106.436 Base-Backbone interact. energy: -0.728 local terms energy: -162.644291 where: bonds (distance) C4'-P energy: -39.762 bonds (distance) P-C4' energy: -42.885 flat angles C4'-P-C4' energy: -40.141 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -15.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -332.805883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.805883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.805883 (E_RNA) where: Base-Base interactions energy: -174.847 where: short stacking energy: -107.847 Base-Backbone interact. energy: -0.300 local terms energy: -157.659230 where: bonds (distance) C4'-P energy: -33.477 bonds (distance) P-C4' energy: -38.416 flat angles C4'-P-C4' energy: -40.201 flat angles P-C4'-P energy: -30.626 tors. eta vs tors. theta energy: -14.939 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: 10, replica: 8 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -201.782344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.782344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.782344 (E_RNA) where: Base-Base interactions energy: -74.486 where: short stacking energy: -63.854 Base-Backbone interact. energy: 2.338 local terms energy: -129.634212 where: bonds (distance) C4'-P energy: -35.535 bonds (distance) P-C4' energy: -36.853 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -0.043 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: 2 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -816.080952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.080952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.080952 (E_RNA) where: Base-Base interactions energy: -561.605 where: short stacking energy: -255.193 Base-Backbone interact. energy: -0.575 local terms energy: -253.900742 where: bonds (distance) C4'-P energy: -46.306 bonds (distance) P-C4' energy: -47.757 flat angles C4'-P-C4' energy: -53.283 flat angles P-C4'-P energy: -32.214 tors. eta vs tors. theta energy: -74.340 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: 4 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -744.717120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.717120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.717120 (E_RNA) where: Base-Base interactions energy: -500.100 where: short stacking energy: -225.134 Base-Backbone interact. energy: -1.514 local terms energy: -243.102575 where: bonds (distance) C4'-P energy: -48.785 bonds (distance) P-C4' energy: -50.199 flat angles C4'-P-C4' energy: -46.849 flat angles P-C4'-P energy: -33.470 tors. eta vs tors. theta energy: -63.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -693.538842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.538842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.538842 (E_RNA) where: Base-Base interactions energy: -458.979 where: short stacking energy: -212.460 Base-Backbone interact. energy: -1.913 local terms energy: -232.646873 where: bonds (distance) C4'-P energy: -43.643 bonds (distance) P-C4' energy: -46.777 flat angles C4'-P-C4' energy: -45.781 flat angles P-C4'-P energy: -34.293 tors. eta vs tors. theta energy: -62.153 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: 4, replica: 3 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -693.138941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.138941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.138941 (E_RNA) where: Base-Base interactions energy: -453.407 where: short stacking energy: -221.361 Base-Backbone interact. energy: -0.810 local terms energy: -238.921560 where: bonds (distance) C4'-P energy: -43.840 bonds (distance) P-C4' energy: -35.850 flat angles C4'-P-C4' energy: -52.219 flat angles P-C4'-P energy: -36.927 tors. eta vs tors. theta energy: -70.085 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: 5, replica: 5 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -590.966314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.966314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.966314 (E_RNA) where: Base-Base interactions energy: -390.387 where: short stacking energy: -186.589 Base-Backbone interact. energy: -0.970 local terms energy: -199.608704 where: bonds (distance) C4'-P energy: -34.793 bonds (distance) P-C4' energy: -36.905 flat angles C4'-P-C4' energy: -40.104 flat angles P-C4'-P energy: -38.133 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -506.553011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.553011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.553011 (E_RNA) where: Base-Base interactions energy: -321.776 where: short stacking energy: -157.194 Base-Backbone interact. energy: -0.060 local terms energy: -184.717439 where: bonds (distance) C4'-P energy: -34.720 bonds (distance) P-C4' energy: -39.460 flat angles C4'-P-C4' energy: -40.635 flat angles P-C4'-P energy: -32.268 tors. eta vs tors. theta energy: -37.634 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: 9 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -491.043102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.043102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.043102 (E_RNA) where: Base-Base interactions energy: -302.732 where: short stacking energy: -166.898 Base-Backbone interact. energy: 1.300 local terms energy: -189.610927 where: bonds (distance) C4'-P energy: -40.784 bonds (distance) P-C4' energy: -36.151 flat angles C4'-P-C4' energy: -41.548 flat angles P-C4'-P energy: -31.935 tors. eta vs tors. theta energy: -39.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -359.492998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.492998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.492998 (E_RNA) where: Base-Base interactions energy: -212.698 where: short stacking energy: -110.912 Base-Backbone interact. energy: -0.788 local terms energy: -146.007236 where: bonds (distance) C4'-P energy: -36.189 bonds (distance) P-C4' energy: -41.805 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -13.759 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: 9, replica: 1 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -309.572372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.572372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.572372 (E_RNA) where: Base-Base interactions energy: -157.990 where: short stacking energy: -100.873 Base-Backbone interact. energy: -1.281 local terms energy: -150.301545 where: bonds (distance) C4'-P energy: -44.203 bonds (distance) P-C4' energy: -33.976 flat angles C4'-P-C4' energy: -38.542 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -16.458 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: 8 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -212.168432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.168432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.168432 (E_RNA) where: Base-Base interactions energy: -76.486 where: short stacking energy: -65.103 Base-Backbone interact. energy: -0.133 local terms energy: -135.549198 where: bonds (distance) C4'-P energy: -33.261 bonds (distance) P-C4' energy: -45.480 flat angles C4'-P-C4' energy: -36.372 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: 1.192 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: 1, replica: 2 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -811.502032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.502032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.502032 (E_RNA) where: Base-Base interactions energy: -551.988 where: short stacking energy: -254.767 Base-Backbone interact. energy: -0.625 local terms energy: -258.888493 where: bonds (distance) C4'-P energy: -48.261 bonds (distance) P-C4' energy: -47.339 flat angles C4'-P-C4' energy: -53.918 flat angles P-C4'-P energy: -34.560 tors. eta vs tors. theta energy: -74.811 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: 2, replica: 4 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -736.492724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.492724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.492724 (E_RNA) where: Base-Base interactions energy: -494.852 where: short stacking energy: -231.784 Base-Backbone interact. energy: 2.621 local terms energy: -244.261704 where: bonds (distance) C4'-P energy: -42.230 bonds (distance) P-C4' energy: -44.441 flat angles C4'-P-C4' energy: -51.806 flat angles P-C4'-P energy: -38.216 tors. eta vs tors. theta energy: -67.568 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: 3, replica: 3 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -725.572673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.572673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.572673 (E_RNA) where: Base-Base interactions energy: -469.667 where: short stacking energy: -221.451 Base-Backbone interact. energy: -2.681 local terms energy: -253.224693 where: bonds (distance) C4'-P energy: -52.881 bonds (distance) P-C4' energy: -48.723 flat angles C4'-P-C4' energy: -50.710 flat angles P-C4'-P energy: -30.428 tors. eta vs tors. theta energy: -70.482 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: 4, replica: 7 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -673.540427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.540427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.540427 (E_RNA) where: Base-Base interactions energy: -449.685 where: short stacking energy: -211.246 Base-Backbone interact. energy: -0.658 local terms energy: -223.197839 where: bonds (distance) C4'-P energy: -43.593 bonds (distance) P-C4' energy: -47.576 flat angles C4'-P-C4' energy: -46.887 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -62.208 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: 5, replica: 5 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -622.393290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.393290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.393290 (E_RNA) where: Base-Base interactions energy: -403.935 where: short stacking energy: -198.046 Base-Backbone interact. energy: -2.083 local terms energy: -216.375049 where: bonds (distance) C4'-P energy: -36.092 bonds (distance) P-C4' energy: -35.961 flat angles C4'-P-C4' energy: -49.338 flat angles P-C4'-P energy: -34.352 tors. eta vs tors. theta energy: -60.631 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: 6 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -509.183729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.183729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.183729 (E_RNA) where: Base-Base interactions energy: -319.916 where: short stacking energy: -165.288 Base-Backbone interact. energy: -1.435 local terms energy: -187.831900 where: bonds (distance) C4'-P energy: -35.845 bonds (distance) P-C4' energy: -37.566 flat angles C4'-P-C4' energy: -47.792 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -45.831 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: 7, replica: 9 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -512.593721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.593721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.593721 (E_RNA) where: Base-Base interactions energy: -309.266 where: short stacking energy: -166.327 Base-Backbone interact. energy: -1.391 local terms energy: -201.936248 where: bonds (distance) C4'-P energy: -48.189 bonds (distance) P-C4' energy: -45.689 flat angles C4'-P-C4' energy: -46.723 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -41.437 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: 8, replica: 10 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -357.632889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.632889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.632889 (E_RNA) where: Base-Base interactions energy: -183.412 where: short stacking energy: -104.895 Base-Backbone interact. energy: -0.818 local terms energy: -173.402316 where: bonds (distance) C4'-P energy: -42.143 bonds (distance) P-C4' energy: -40.757 flat angles C4'-P-C4' energy: -44.447 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -20.605 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: 1 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -326.976207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.976207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.976207 (E_RNA) where: Base-Base interactions energy: -165.559 where: short stacking energy: -95.571 Base-Backbone interact. energy: -1.617 local terms energy: -159.800295 where: bonds (distance) C4'-P energy: -45.906 bonds (distance) P-C4' energy: -42.044 flat angles C4'-P-C4' energy: -45.242 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -7.471 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: 10, replica: 8 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -205.454708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.454708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.454708 (E_RNA) where: Base-Base interactions energy: -84.158 where: short stacking energy: -58.292 Base-Backbone interact. energy: -0.576 local terms energy: -120.720397 where: bonds (distance) C4'-P energy: -40.510 bonds (distance) P-C4' energy: -37.279 flat angles C4'-P-C4' energy: -34.568 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: 10.309 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: 2 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -814.709770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.709770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.709770 (E_RNA) where: Base-Base interactions energy: -554.080 where: short stacking energy: -256.102 Base-Backbone interact. energy: -0.520 local terms energy: -260.109058 where: bonds (distance) C4'-P energy: -42.706 bonds (distance) P-C4' energy: -51.490 flat angles C4'-P-C4' energy: -53.798 flat angles P-C4'-P energy: -39.960 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: 2, replica: 4 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -763.367277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.367277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.367277 (E_RNA) where: Base-Base interactions energy: -517.221 where: short stacking energy: -251.666 Base-Backbone interact. energy: -0.814 local terms energy: -245.332221 where: bonds (distance) C4'-P energy: -40.463 bonds (distance) P-C4' energy: -46.316 flat angles C4'-P-C4' energy: -56.005 flat angles P-C4'-P energy: -34.294 tors. eta vs tors. theta energy: -68.255 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: 3, replica: 3 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -721.412608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.412608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.412608 (E_RNA) where: Base-Base interactions energy: -484.380 where: short stacking energy: -229.943 Base-Backbone interact. energy: -0.542 local terms energy: -236.491388 where: bonds (distance) C4'-P energy: -43.089 bonds (distance) P-C4' energy: -42.201 flat angles C4'-P-C4' energy: -51.417 flat angles P-C4'-P energy: -30.679 tors. eta vs tors. theta energy: -69.106 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: 5 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -626.962879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.962879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.962879 (E_RNA) where: Base-Base interactions energy: -413.653 where: short stacking energy: -186.868 Base-Backbone interact. energy: -0.119 local terms energy: -213.191206 where: bonds (distance) C4'-P energy: -34.403 bonds (distance) P-C4' energy: -46.065 flat angles C4'-P-C4' energy: -46.471 flat angles P-C4'-P energy: -34.627 tors. eta vs tors. theta energy: -51.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -640.667802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.667802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.667802 (E_RNA) where: Base-Base interactions energy: -447.884 where: short stacking energy: -198.153 Base-Backbone interact. energy: -0.758 local terms energy: -192.025316 where: bonds (distance) C4'-P energy: -36.354 bonds (distance) P-C4' energy: -39.539 flat angles C4'-P-C4' energy: -39.690 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -54.306 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: 6, replica: 6 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -526.452758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.452758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.452758 (E_RNA) where: Base-Base interactions energy: -340.163 where: short stacking energy: -177.133 Base-Backbone interact. energy: -0.360 local terms energy: -185.929794 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -42.440 flat angles C4'-P-C4' energy: -44.046 flat angles P-C4'-P energy: -30.714 tors. eta vs tors. theta energy: -43.959 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: 7, replica: 9 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -506.175744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.175744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.175744 (E_RNA) where: Base-Base interactions energy: -330.147 where: short stacking energy: -175.355 Base-Backbone interact. energy: -0.881 local terms energy: -175.147263 where: bonds (distance) C4'-P energy: -32.434 bonds (distance) P-C4' energy: -36.591 flat angles C4'-P-C4' energy: -37.563 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -44.011 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: 491 Temperature: 1.250000 Total energy: -338.384257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.384257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.384257 (E_RNA) where: Base-Base interactions energy: -177.178 where: short stacking energy: -101.047 Base-Backbone interact. energy: -0.895 local terms energy: -160.311299 where: bonds (distance) C4'-P energy: -37.418 bonds (distance) P-C4' energy: -45.655 flat angles C4'-P-C4' energy: -39.842 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -12.325 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: 9, replica: 1 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -269.106115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.106115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.106115 (E_RNA) where: Base-Base interactions energy: -143.466 where: short stacking energy: -85.641 Base-Backbone interact. energy: -1.147 local terms energy: -124.493283 where: bonds (distance) C4'-P energy: -37.708 bonds (distance) P-C4' energy: -39.870 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: 6.707 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: 8 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -200.501428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.501428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.501428 (E_RNA) where: Base-Base interactions energy: -73.538 where: short stacking energy: -59.433 Base-Backbone interact. energy: 3.591 local terms energy: -130.554664 where: bonds (distance) C4'-P energy: -35.067 bonds (distance) P-C4' energy: -41.507 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -30.098 tors. eta vs tors. theta energy: 0.791 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: 1, replica: 2 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -816.653698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.653698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.653698 (E_RNA) where: Base-Base interactions energy: -565.574 where: short stacking energy: -250.066 Base-Backbone interact. energy: -0.836 local terms energy: -250.244533 where: bonds (distance) C4'-P energy: -38.788 bonds (distance) P-C4' energy: -45.374 flat angles C4'-P-C4' energy: -55.304 flat angles P-C4'-P energy: -35.236 tors. eta vs tors. theta energy: -75.542 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: 4 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -755.051023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.051023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.051023 (E_RNA) where: Base-Base interactions energy: -515.385 where: short stacking energy: -237.748 Base-Backbone interact. energy: -0.260 local terms energy: -239.405693 where: bonds (distance) C4'-P energy: -43.350 bonds (distance) P-C4' energy: -44.591 flat angles C4'-P-C4' energy: -50.799 flat angles P-C4'-P energy: -27.625 tors. eta vs tors. theta energy: -73.041 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: 3, replica: 3 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -708.311302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.311302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.311302 (E_RNA) where: Base-Base interactions energy: -467.950 where: short stacking energy: -213.168 Base-Backbone interact. energy: -2.164 local terms energy: -238.196497 where: bonds (distance) C4'-P energy: -41.168 bonds (distance) P-C4' energy: -46.458 flat angles C4'-P-C4' energy: -53.420 flat angles P-C4'-P energy: -32.414 tors. eta vs tors. theta energy: -64.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -603.494544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.494544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.494544 (E_RNA) where: Base-Base interactions energy: -390.592 where: short stacking energy: -190.310 Base-Backbone interact. energy: -1.778 local terms energy: -211.125073 where: bonds (distance) C4'-P energy: -35.050 bonds (distance) P-C4' energy: -49.755 flat angles C4'-P-C4' energy: -37.169 flat angles P-C4'-P energy: -34.601 tors. eta vs tors. theta energy: -54.551 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: 7 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -650.046270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.046270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.046270 (E_RNA) where: Base-Base interactions energy: -436.691 where: short stacking energy: -212.105 Base-Backbone interact. energy: -2.509 local terms energy: -210.845901 where: bonds (distance) C4'-P energy: -42.203 bonds (distance) P-C4' energy: -36.997 flat angles C4'-P-C4' energy: -46.037 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -61.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -512.680287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.680287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.680287 (E_RNA) where: Base-Base interactions energy: -321.469 where: short stacking energy: -158.803 Base-Backbone interact. energy: -1.424 local terms energy: -189.787649 where: bonds (distance) C4'-P energy: -33.887 bonds (distance) P-C4' energy: -42.173 flat angles C4'-P-C4' energy: -41.835 flat angles P-C4'-P energy: -29.031 tors. eta vs tors. theta energy: -42.861 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: 9 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -460.649767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.649767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.649767 (E_RNA) where: Base-Base interactions energy: -304.731 where: short stacking energy: -150.579 Base-Backbone interact. energy: 1.336 local terms energy: -157.254896 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -38.330 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -29.233 tors. eta vs tors. theta energy: -33.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -337.008785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.008785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.008785 (E_RNA) where: Base-Base interactions energy: -186.649 where: short stacking energy: -104.662 Base-Backbone interact. energy: 3.323 local terms energy: -153.682480 where: bonds (distance) C4'-P energy: -39.374 bonds (distance) P-C4' energy: -44.110 flat angles C4'-P-C4' energy: -21.753 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -26.124 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: 1 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -290.498901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.498901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.498901 (E_RNA) where: Base-Base interactions energy: -139.963 where: short stacking energy: -82.823 Base-Backbone interact. energy: -0.492 local terms energy: -150.042937 where: bonds (distance) C4'-P energy: -48.633 bonds (distance) P-C4' energy: -37.578 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -4.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -222.489107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.489107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.489107 (E_RNA) where: Base-Base interactions energy: -110.023 where: short stacking energy: -78.864 Base-Backbone interact. energy: -0.627 local terms energy: -111.839086 where: bonds (distance) C4'-P energy: -36.187 bonds (distance) P-C4' energy: -43.784 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -9.173 tors. eta vs tors. theta energy: 6.289 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: 1, replica: 2 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -797.296185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.296185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.296185 (E_RNA) where: Base-Base interactions energy: -552.399 where: short stacking energy: -245.475 Base-Backbone interact. energy: 0.398 local terms energy: -245.294977 where: bonds (distance) C4'-P energy: -47.608 bonds (distance) P-C4' energy: -39.640 flat angles C4'-P-C4' energy: -53.107 flat angles P-C4'-P energy: -29.943 tors. eta vs tors. theta energy: -74.998 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: 2, replica: 4 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -754.503917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.503917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.503917 (E_RNA) where: Base-Base interactions energy: -515.794 where: short stacking energy: -248.704 Base-Backbone interact. energy: -0.416 local terms energy: -238.294387 where: bonds (distance) C4'-P energy: -45.097 bonds (distance) P-C4' energy: -36.135 flat angles C4'-P-C4' energy: -52.664 flat angles P-C4'-P energy: -36.368 tors. eta vs tors. theta energy: -68.030 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: 3 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -705.192791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.192791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.192791 (E_RNA) where: Base-Base interactions energy: -462.643 where: short stacking energy: -226.806 Base-Backbone interact. energy: -2.213 local terms energy: -240.336633 where: bonds (distance) C4'-P energy: -44.917 bonds (distance) P-C4' energy: -48.365 flat angles C4'-P-C4' energy: -49.426 flat angles P-C4'-P energy: -33.194 tors. eta vs tors. theta energy: -64.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -662.561307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.561307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.561307 (E_RNA) where: Base-Base interactions energy: -441.454 where: short stacking energy: -220.414 Base-Backbone interact. energy: -0.824 local terms energy: -220.283579 where: bonds (distance) C4'-P energy: -39.203 bonds (distance) P-C4' energy: -49.582 flat angles C4'-P-C4' energy: -49.472 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -55.771 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: 5 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -601.557117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.557117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.557117 (E_RNA) where: Base-Base interactions energy: -392.805 where: short stacking energy: -187.264 Base-Backbone interact. energy: 0.033 local terms energy: -208.784705 where: bonds (distance) C4'-P energy: -41.822 bonds (distance) P-C4' energy: -39.792 flat angles C4'-P-C4' energy: -42.186 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -61.296 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: 6 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -538.737565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.737565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.737565 (E_RNA) where: Base-Base interactions energy: -336.166 where: short stacking energy: -177.161 Base-Backbone interact. energy: 0.687 local terms energy: -203.258348 where: bonds (distance) C4'-P energy: -37.647 bonds (distance) P-C4' energy: -41.378 flat angles C4'-P-C4' energy: -47.615 flat angles P-C4'-P energy: -31.182 tors. eta vs tors. theta energy: -45.435 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: 9 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -470.166746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.166746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.166746 (E_RNA) where: Base-Base interactions energy: -279.959 where: short stacking energy: -138.150 Base-Backbone interact. energy: -0.964 local terms energy: -189.243651 where: bonds (distance) C4'-P energy: -44.529 bonds (distance) P-C4' energy: -45.030 flat angles C4'-P-C4' energy: -35.380 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -40.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -323.235612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.235612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.235612 (E_RNA) where: Base-Base interactions energy: -176.693 where: short stacking energy: -92.578 Base-Backbone interact. energy: 0.423 local terms energy: -146.965565 where: bonds (distance) C4'-P energy: -44.548 bonds (distance) P-C4' energy: -44.689 flat angles C4'-P-C4' energy: -36.221 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: 1.467 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: 10 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -295.885885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.885885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.885885 (E_RNA) where: Base-Base interactions energy: -138.632 where: short stacking energy: -75.951 Base-Backbone interact. energy: 0.209 local terms energy: -157.462577 where: bonds (distance) C4'-P energy: -42.735 bonds (distance) P-C4' energy: -43.774 flat angles C4'-P-C4' energy: -37.949 flat angles P-C4'-P energy: -27.991 tors. eta vs tors. theta energy: -5.013 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: 8 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -224.018644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.018644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.018644 (E_RNA) where: Base-Base interactions energy: -90.329 where: short stacking energy: -66.894 Base-Backbone interact. energy: -0.951 local terms energy: -132.739174 where: bonds (distance) C4'-P energy: -39.159 bonds (distance) P-C4' energy: -38.835 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: 1.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -775.915700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.915700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.915700 (E_RNA) where: Base-Base interactions energy: -525.833 where: short stacking energy: -247.534 Base-Backbone interact. energy: -0.671 local terms energy: -249.412418 where: bonds (distance) C4'-P energy: -44.910 bonds (distance) P-C4' energy: -48.064 flat angles C4'-P-C4' energy: -53.503 flat angles P-C4'-P energy: -32.617 tors. eta vs tors. theta energy: -70.318 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: 2, replica: 2 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -801.404363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.404363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.404363 (E_RNA) where: Base-Base interactions energy: -542.956 where: short stacking energy: -243.238 Base-Backbone interact. energy: -0.160 local terms energy: -258.287733 where: bonds (distance) C4'-P energy: -50.481 bonds (distance) P-C4' energy: -47.032 flat angles C4'-P-C4' energy: -47.522 flat angles P-C4'-P energy: -43.648 tors. eta vs tors. theta energy: -69.605 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: 3, replica: 3 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -708.228608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.228608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.228608 (E_RNA) where: Base-Base interactions energy: -477.025 where: short stacking energy: -229.230 Base-Backbone interact. energy: -3.652 local terms energy: -227.551338 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -43.802 flat angles C4'-P-C4' energy: -47.733 flat angles P-C4'-P energy: -37.594 tors. eta vs tors. theta energy: -68.150 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: 4, replica: 7 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -687.583182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.583182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.583182 (E_RNA) where: Base-Base interactions energy: -453.055 where: short stacking energy: -213.858 Base-Backbone interact. energy: -1.861 local terms energy: -232.667421 where: bonds (distance) C4'-P energy: -32.550 bonds (distance) P-C4' energy: -44.012 flat angles C4'-P-C4' energy: -55.821 flat angles P-C4'-P energy: -35.597 tors. eta vs tors. theta energy: -64.688 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: 5 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -613.665070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.665070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.665070 (E_RNA) where: Base-Base interactions energy: -401.466 where: short stacking energy: -196.905 Base-Backbone interact. energy: 1.047 local terms energy: -213.245837 where: bonds (distance) C4'-P energy: -44.201 bonds (distance) P-C4' energy: -39.721 flat angles C4'-P-C4' energy: -43.467 flat angles P-C4'-P energy: -29.514 tors. eta vs tors. theta energy: -56.343 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: 6, replica: 6 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -515.301068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.301068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.301068 (E_RNA) where: Base-Base interactions energy: -318.622 where: short stacking energy: -180.769 Base-Backbone interact. energy: -0.415 local terms energy: -196.264260 where: bonds (distance) C4'-P energy: -38.505 bonds (distance) P-C4' energy: -45.991 flat angles C4'-P-C4' energy: -41.279 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -43.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -466.004609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.004609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.004609 (E_RNA) where: Base-Base interactions energy: -294.871 where: short stacking energy: -146.364 Base-Backbone interact. energy: -2.219 local terms energy: -168.914128 where: bonds (distance) C4'-P energy: -32.145 bonds (distance) P-C4' energy: -43.817 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -28.128 tors. eta vs tors. theta energy: -31.370 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: 8, replica: 1 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -336.033189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.033189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.033189 (E_RNA) where: Base-Base interactions energy: -179.583 where: short stacking energy: -111.298 Base-Backbone interact. energy: -0.688 local terms energy: -155.762509 where: bonds (distance) C4'-P energy: -42.185 bonds (distance) P-C4' energy: -38.309 flat angles C4'-P-C4' energy: -42.809 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -15.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -339.030276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.030276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.030276 (E_RNA) where: Base-Base interactions energy: -190.358 where: short stacking energy: -103.904 Base-Backbone interact. energy: -1.195 local terms energy: -147.477912 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -43.621 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -27.836 tors. eta vs tors. theta energy: -20.091 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: 8 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -201.330192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.330192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.330192 (E_RNA) where: Base-Base interactions energy: -85.905 where: short stacking energy: -52.814 Base-Backbone interact. energy: -1.678 local terms energy: -113.747007 where: bonds (distance) C4'-P energy: -39.494 bonds (distance) P-C4' energy: -37.263 flat angles C4'-P-C4' energy: -36.612 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: 17.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -794.681486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.681486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.681486 (E_RNA) where: Base-Base interactions energy: -539.069 where: short stacking energy: -255.914 Base-Backbone interact. energy: -0.149 local terms energy: -255.463797 where: bonds (distance) C4'-P energy: -45.478 bonds (distance) P-C4' energy: -47.757 flat angles C4'-P-C4' energy: -56.546 flat angles P-C4'-P energy: -31.606 tors. eta vs tors. theta energy: -74.076 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: 2 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -786.311746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.311746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.311746 (E_RNA) where: Base-Base interactions energy: -548.716 where: short stacking energy: -244.278 Base-Backbone interact. energy: -2.107 local terms energy: -235.488232 where: bonds (distance) C4'-P energy: -37.225 bonds (distance) P-C4' energy: -42.104 flat angles C4'-P-C4' energy: -50.960 flat angles P-C4'-P energy: -32.322 tors. eta vs tors. theta energy: -72.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -713.909461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.909461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.909461 (E_RNA) where: Base-Base interactions energy: -470.683 where: short stacking energy: -228.782 Base-Backbone interact. energy: 0.936 local terms energy: -244.162191 where: bonds (distance) C4'-P energy: -48.571 bonds (distance) P-C4' energy: -49.782 flat angles C4'-P-C4' energy: -51.426 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -68.630 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: 4, replica: 7 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -699.963210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.963210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.963210 (E_RNA) where: Base-Base interactions energy: -470.566 where: short stacking energy: -226.672 Base-Backbone interact. energy: -0.889 local terms energy: -228.507608 where: bonds (distance) C4'-P energy: -38.401 bonds (distance) P-C4' energy: -37.942 flat angles C4'-P-C4' energy: -50.623 flat angles P-C4'-P energy: -35.426 tors. eta vs tors. theta energy: -66.115 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: 5 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -633.019581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.019581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.019581 (E_RNA) where: Base-Base interactions energy: -407.872 where: short stacking energy: -201.214 Base-Backbone interact. energy: 0.141 local terms energy: -225.288839 where: bonds (distance) C4'-P energy: -43.202 bonds (distance) P-C4' energy: -46.004 flat angles C4'-P-C4' energy: -42.807 flat angles P-C4'-P energy: -38.719 tors. eta vs tors. theta energy: -54.556 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: 6, replica: 6 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -514.111867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.111867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.111867 (E_RNA) where: Base-Base interactions energy: -311.862 where: short stacking energy: -163.092 Base-Backbone interact. energy: -0.766 local terms energy: -201.484481 where: bonds (distance) C4'-P energy: -39.454 bonds (distance) P-C4' energy: -50.384 flat angles C4'-P-C4' energy: -43.912 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -42.958 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: 7, replica: 9 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -474.071589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.071589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.071589 (E_RNA) where: Base-Base interactions energy: -286.363 where: short stacking energy: -143.716 Base-Backbone interact. energy: 0.730 local terms energy: -188.438444 where: bonds (distance) C4'-P energy: -42.391 bonds (distance) P-C4' energy: -41.348 flat angles C4'-P-C4' energy: -44.492 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -32.719 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: 10 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -350.561169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.561169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.561169 (E_RNA) where: Base-Base interactions energy: -197.303 where: short stacking energy: -111.317 Base-Backbone interact. energy: -1.330 local terms energy: -151.928706 where: bonds (distance) C4'-P energy: -34.371 bonds (distance) P-C4' energy: -32.241 flat angles C4'-P-C4' energy: -38.751 flat angles P-C4'-P energy: -29.498 tors. eta vs tors. theta energy: -17.069 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: 9, replica: 1 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -342.948784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.948784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.948784 (E_RNA) where: Base-Base interactions energy: -175.542 where: short stacking energy: -104.597 Base-Backbone interact. energy: -1.509 local terms energy: -165.897659 where: bonds (distance) C4'-P energy: -41.325 bonds (distance) P-C4' energy: -39.576 flat angles C4'-P-C4' energy: -41.935 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -23.901 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: 8 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -204.584394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.584394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.584394 (E_RNA) where: Base-Base interactions energy: -87.379 where: short stacking energy: -55.546 Base-Backbone interact. energy: -0.524 local terms energy: -116.681577 where: bonds (distance) C4'-P energy: -32.949 bonds (distance) P-C4' energy: -41.421 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: 9.683 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: 1, replica: 2 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -787.401718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.401718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.401718 (E_RNA) where: Base-Base interactions energy: -549.177 where: short stacking energy: -241.660 Base-Backbone interact. energy: -0.860 local terms energy: -237.364812 where: bonds (distance) C4'-P energy: -44.505 bonds (distance) P-C4' energy: -42.293 flat angles C4'-P-C4' energy: -57.280 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: -65.588 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: 4 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -769.951207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.951207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.951207 (E_RNA) where: Base-Base interactions energy: -515.666 where: short stacking energy: -246.867 Base-Backbone interact. energy: -0.369 local terms energy: -253.916213 where: bonds (distance) C4'-P energy: -44.275 bonds (distance) P-C4' energy: -44.188 flat angles C4'-P-C4' energy: -52.462 flat angles P-C4'-P energy: -36.890 tors. eta vs tors. theta energy: -76.102 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: 3, replica: 3 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -689.633836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.633836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.633836 (E_RNA) where: Base-Base interactions energy: -461.887 where: short stacking energy: -214.144 Base-Backbone interact. energy: -0.635 local terms energy: -227.112717 where: bonds (distance) C4'-P energy: -42.775 bonds (distance) P-C4' energy: -46.265 flat angles C4'-P-C4' energy: -45.634 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -65.819 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: 7 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -703.055711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.055711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.055711 (E_RNA) where: Base-Base interactions energy: -477.752 where: short stacking energy: -225.045 Base-Backbone interact. energy: -1.272 local terms energy: -224.031267 where: bonds (distance) C4'-P energy: -41.812 bonds (distance) P-C4' energy: -43.418 flat angles C4'-P-C4' energy: -43.714 flat angles P-C4'-P energy: -34.139 tors. eta vs tors. theta energy: -60.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -614.917572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.917572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.917572 (E_RNA) where: Base-Base interactions energy: -397.950 where: short stacking energy: -196.119 Base-Backbone interact. energy: -0.936 local terms energy: -216.032139 where: bonds (distance) C4'-P energy: -41.339 bonds (distance) P-C4' energy: -46.314 flat angles C4'-P-C4' energy: -46.982 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -56.557 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: 6, replica: 6 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -532.989480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.989480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.989480 (E_RNA) where: Base-Base interactions energy: -330.637 where: short stacking energy: -154.970 Base-Backbone interact. energy: -0.634 local terms energy: -201.718029 where: bonds (distance) C4'-P energy: -48.136 bonds (distance) P-C4' energy: -43.864 flat angles C4'-P-C4' energy: -46.131 flat angles P-C4'-P energy: -31.820 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: 9 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -493.224651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.224651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.224651 (E_RNA) where: Base-Base interactions energy: -302.213 where: short stacking energy: -163.891 Base-Backbone interact. energy: 2.407 local terms energy: -193.418857 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -48.059 flat angles C4'-P-C4' energy: -46.136 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -45.492 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: 10 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -354.195304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.195304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.195304 (E_RNA) where: Base-Base interactions energy: -181.258 where: short stacking energy: -105.381 Base-Backbone interact. energy: -2.874 local terms energy: -170.062920 where: bonds (distance) C4'-P energy: -38.207 bonds (distance) P-C4' energy: -42.698 flat angles C4'-P-C4' energy: -39.209 flat angles P-C4'-P energy: -28.722 tors. eta vs tors. theta energy: -21.226 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: 9, replica: 1 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -299.647427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.647427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.647427 (E_RNA) where: Base-Base interactions energy: -166.115 where: short stacking energy: -93.026 Base-Backbone interact. energy: -1.381 local terms energy: -132.152394 where: bonds (distance) C4'-P energy: -37.894 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -15.795 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: 8 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -213.658200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.658200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.658200 (E_RNA) where: Base-Base interactions energy: -73.149 where: short stacking energy: -54.935 Base-Backbone interact. energy: -1.071 local terms energy: -139.438096 where: bonds (distance) C4'-P energy: -32.826 bonds (distance) P-C4' energy: -43.249 flat angles C4'-P-C4' energy: -40.426 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -3.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -797.147871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.147871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.147871 (E_RNA) where: Base-Base interactions energy: -552.605 where: short stacking energy: -242.290 Base-Backbone interact. energy: -0.735 local terms energy: -243.807744 where: bonds (distance) C4'-P energy: -49.813 bonds (distance) P-C4' energy: -46.136 flat angles C4'-P-C4' energy: -46.652 flat angles P-C4'-P energy: -37.591 tors. eta vs tors. theta energy: -63.616 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: 2, replica: 4 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -761.495364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.495364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.495364 (E_RNA) where: Base-Base interactions energy: -512.662 where: short stacking energy: -249.636 Base-Backbone interact. energy: -2.003 local terms energy: -246.829814 where: bonds (distance) C4'-P energy: -44.117 bonds (distance) P-C4' energy: -46.301 flat angles C4'-P-C4' energy: -50.065 flat angles P-C4'-P energy: -36.121 tors. eta vs tors. theta energy: -70.225 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: 3 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -700.446364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.446364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.446364 (E_RNA) where: Base-Base interactions energy: -451.156 where: short stacking energy: -218.516 Base-Backbone interact. energy: -2.112 local terms energy: -247.177823 where: bonds (distance) C4'-P energy: -41.903 bonds (distance) P-C4' energy: -44.022 flat angles C4'-P-C4' energy: -50.961 flat angles P-C4'-P energy: -36.992 tors. eta vs tors. theta energy: -73.301 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: 4, replica: 7 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -673.268650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.268650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.268650 (E_RNA) where: Base-Base interactions energy: -438.187 where: short stacking energy: -224.334 Base-Backbone interact. energy: -1.087 local terms energy: -233.995062 where: bonds (distance) C4'-P energy: -42.100 bonds (distance) P-C4' energy: -45.329 flat angles C4'-P-C4' energy: -52.573 flat angles P-C4'-P energy: -30.246 tors. eta vs tors. theta energy: -63.747 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: 497 Temperature: 1.100000 Total energy: -603.958500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.958500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.958500 (E_RNA) where: Base-Base interactions energy: -392.351 where: short stacking energy: -190.847 Base-Backbone interact. energy: -1.185 local terms energy: -210.422763 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -42.173 flat angles C4'-P-C4' energy: -50.593 flat angles P-C4'-P energy: -35.629 tors. eta vs tors. theta energy: -53.783 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: 6, replica: 6 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -540.930470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.930470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.930470 (E_RNA) where: Base-Base interactions energy: -337.499 where: short stacking energy: -155.746 Base-Backbone interact. energy: 0.034 local terms energy: -203.465548 where: bonds (distance) C4'-P energy: -33.176 bonds (distance) P-C4' energy: -47.865 flat angles C4'-P-C4' energy: -49.677 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -46.973 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: 7, replica: 9 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -519.251596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.251596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.251596 (E_RNA) where: Base-Base interactions energy: -322.838 where: short stacking energy: -167.524 Base-Backbone interact. energy: 0.153 local terms energy: -196.566470 where: bonds (distance) C4'-P energy: -33.704 bonds (distance) P-C4' energy: -41.484 flat angles C4'-P-C4' energy: -41.938 flat angles P-C4'-P energy: -31.559 tors. eta vs tors. theta energy: -47.882 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: 8, replica: 10 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -337.720936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.720936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.720936 (E_RNA) where: Base-Base interactions energy: -192.149 where: short stacking energy: -114.106 Base-Backbone interact. energy: 0.179 local terms energy: -145.750833 where: bonds (distance) C4'-P energy: -33.772 bonds (distance) P-C4' energy: -33.344 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -17.346 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: 9, replica: 1 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -307.989228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.989228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.989228 (E_RNA) where: Base-Base interactions energy: -183.655 where: short stacking energy: -92.513 Base-Backbone interact. energy: 0.105 local terms energy: -124.440061 where: bonds (distance) C4'-P energy: -32.104 bonds (distance) P-C4' energy: -38.735 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -3.327 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: 10, replica: 8 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -193.620425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.620425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.620425 (E_RNA) where: Base-Base interactions energy: -74.389 where: short stacking energy: -62.982 Base-Backbone interact. energy: -0.659 local terms energy: -118.571779 where: bonds (distance) C4'-P energy: -37.294 bonds (distance) P-C4' energy: -41.834 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: 1.921 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: 1, replica: 2 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -807.869145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.869145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.869145 (E_RNA) where: Base-Base interactions energy: -562.685 where: short stacking energy: -242.779 Base-Backbone interact. energy: -1.492 local terms energy: -243.692272 where: bonds (distance) C4'-P energy: -43.816 bonds (distance) P-C4' energy: -41.173 flat angles C4'-P-C4' energy: -52.721 flat angles P-C4'-P energy: -35.561 tors. eta vs tors. theta energy: -70.422 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: 2, replica: 4 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -762.657060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.657060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.657060 (E_RNA) where: Base-Base interactions energy: -517.603 where: short stacking energy: -240.563 Base-Backbone interact. energy: -0.032 local terms energy: -245.022327 where: bonds (distance) C4'-P energy: -43.029 bonds (distance) P-C4' energy: -39.263 flat angles C4'-P-C4' energy: -53.348 flat angles P-C4'-P energy: -39.378 tors. eta vs tors. theta energy: -70.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -715.468832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.468832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.468832 (E_RNA) where: Base-Base interactions energy: -475.510 where: short stacking energy: -230.787 Base-Backbone interact. energy: -0.081 local terms energy: -239.877160 where: bonds (distance) C4'-P energy: -44.690 bonds (distance) P-C4' energy: -40.394 flat angles C4'-P-C4' energy: -49.224 flat angles P-C4'-P energy: -34.680 tors. eta vs tors. theta energy: -70.888 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: 4, replica: 7 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -678.221248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.221248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.221248 (E_RNA) where: Base-Base interactions energy: -458.788 where: short stacking energy: -215.547 Base-Backbone interact. energy: -1.255 local terms energy: -218.178370 where: bonds (distance) C4'-P energy: -36.825 bonds (distance) P-C4' energy: -46.048 flat angles C4'-P-C4' energy: -44.759 flat angles P-C4'-P energy: -30.449 tors. eta vs tors. theta energy: -60.097 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: 5 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -605.490130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.490130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.490130 (E_RNA) where: Base-Base interactions energy: -398.631 where: short stacking energy: -180.807 Base-Backbone interact. energy: -0.124 local terms energy: -206.735320 where: bonds (distance) C4'-P energy: -46.170 bonds (distance) P-C4' energy: -39.162 flat angles C4'-P-C4' energy: -40.982 flat angles P-C4'-P energy: -32.059 tors. eta vs tors. theta energy: -48.363 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: 6 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -538.558628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.558628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.558628 (E_RNA) where: Base-Base interactions energy: -339.638 where: short stacking energy: -164.441 Base-Backbone interact. energy: 0.293 local terms energy: -199.214117 where: bonds (distance) C4'-P energy: -43.782 bonds (distance) P-C4' energy: -42.748 flat angles C4'-P-C4' energy: -41.999 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -47.282 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: 9 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -508.407082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.407082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.407082 (E_RNA) where: Base-Base interactions energy: -305.511 where: short stacking energy: -162.370 Base-Backbone interact. energy: -0.253 local terms energy: -202.643572 where: bonds (distance) C4'-P energy: -44.200 bonds (distance) P-C4' energy: -46.140 flat angles C4'-P-C4' energy: -44.781 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -44.139 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: 8, replica: 10 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -328.827197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.827197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.827197 (E_RNA) where: Base-Base interactions energy: -158.454 where: short stacking energy: -95.561 Base-Backbone interact. energy: 2.256 local terms energy: -172.629302 where: bonds (distance) C4'-P energy: -41.021 bonds (distance) P-C4' energy: -48.794 flat angles C4'-P-C4' energy: -42.621 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -16.910 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: 1 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -297.060153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.060153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.060153 (E_RNA) where: Base-Base interactions energy: -150.214 where: short stacking energy: -81.950 Base-Backbone interact. energy: -0.369 local terms energy: -146.476879 where: bonds (distance) C4'-P energy: -37.815 bonds (distance) P-C4' energy: -34.124 flat angles C4'-P-C4' energy: -36.920 flat angles P-C4'-P energy: -29.241 tors. eta vs tors. theta energy: -8.377 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: 10, replica: 8 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -202.952625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.952625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.952625 (E_RNA) where: Base-Base interactions energy: -48.520 where: short stacking energy: -45.383 Base-Backbone interact. energy: 0.009 local terms energy: -154.442117 where: bonds (distance) C4'-P energy: -41.712 bonds (distance) P-C4' energy: -51.048 flat angles C4'-P-C4' energy: -41.254 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: 1.240 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: 1, replica: 2 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -792.249105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.249105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.249105 (E_RNA) where: Base-Base interactions energy: -559.147 where: short stacking energy: -237.860 Base-Backbone interact. energy: -0.291 local terms energy: -232.810834 where: bonds (distance) C4'-P energy: -48.458 bonds (distance) P-C4' energy: -41.013 flat angles C4'-P-C4' energy: -48.906 flat angles P-C4'-P energy: -30.573 tors. eta vs tors. theta energy: -63.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -746.276641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.276641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.276641 (E_RNA) where: Base-Base interactions energy: -507.498 where: short stacking energy: -245.913 Base-Backbone interact. energy: -1.000 local terms energy: -237.778453 where: bonds (distance) C4'-P energy: -41.714 bonds (distance) P-C4' energy: -45.112 flat angles C4'-P-C4' energy: -46.614 flat angles P-C4'-P energy: -35.703 tors. eta vs tors. theta energy: -68.635 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: 3 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -724.147180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.147180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.147180 (E_RNA) where: Base-Base interactions energy: -469.949 where: short stacking energy: -238.023 Base-Backbone interact. energy: -0.576 local terms energy: -253.621627 where: bonds (distance) C4'-P energy: -46.650 bonds (distance) P-C4' energy: -41.758 flat angles C4'-P-C4' energy: -52.932 flat angles P-C4'-P energy: -38.478 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: 4, replica: 7 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -684.557069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.557069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.557069 (E_RNA) where: Base-Base interactions energy: -473.227 where: short stacking energy: -214.452 Base-Backbone interact. energy: -0.986 local terms energy: -210.344070 where: bonds (distance) C4'-P energy: -36.414 bonds (distance) P-C4' energy: -44.563 flat angles C4'-P-C4' energy: -40.909 flat angles P-C4'-P energy: -28.584 tors. eta vs tors. theta energy: -59.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -627.423450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.423450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.423450 (E_RNA) where: Base-Base interactions energy: -424.966 where: short stacking energy: -191.035 Base-Backbone interact. energy: -0.190 local terms energy: -202.267203 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -32.716 flat angles C4'-P-C4' energy: -46.388 flat angles P-C4'-P energy: -30.288 tors. eta vs tors. theta energy: -53.176 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: 6, replica: 9 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -524.511614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.511614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.511614 (E_RNA) where: Base-Base interactions energy: -328.043 where: short stacking energy: -174.435 Base-Backbone interact. energy: 1.045 local terms energy: -197.513893 where: bonds (distance) C4'-P energy: -42.541 bonds (distance) P-C4' energy: -42.788 flat angles C4'-P-C4' energy: -42.902 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -45.682 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: 6 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -501.222712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.222712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.222712 (E_RNA) where: Base-Base interactions energy: -308.330 where: short stacking energy: -151.362 Base-Backbone interact. energy: -1.742 local terms energy: -191.150791 where: bonds (distance) C4'-P energy: -45.228 bonds (distance) P-C4' energy: -40.790 flat angles C4'-P-C4' energy: -39.155 flat angles P-C4'-P energy: -28.770 tors. eta vs tors. theta energy: -37.208 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: 8, replica: 1 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -331.278514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.278514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.278514 (E_RNA) where: Base-Base interactions energy: -170.889 where: short stacking energy: -108.769 Base-Backbone interact. energy: -1.993 local terms energy: -158.397010 where: bonds (distance) C4'-P energy: -41.248 bonds (distance) P-C4' energy: -39.479 flat angles C4'-P-C4' energy: -41.460 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -9.940 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: 9, replica: 10 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -312.309596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.309596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.309596 (E_RNA) where: Base-Base interactions energy: -167.911 where: short stacking energy: -75.131 Base-Backbone interact. energy: 0.089 local terms energy: -144.486837 where: bonds (distance) C4'-P energy: -34.972 bonds (distance) P-C4' energy: -39.562 flat angles C4'-P-C4' energy: -44.948 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -2.076 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: 8 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -212.176678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.176678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.176678 (E_RNA) where: Base-Base interactions energy: -79.825 where: short stacking energy: -78.845 Base-Backbone interact. energy: -0.623 local terms energy: -131.728322 where: bonds (distance) C4'-P energy: -39.652 bonds (distance) P-C4' energy: -42.472 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: 2.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -811.048247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.048247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.048247 (E_RNA) where: Base-Base interactions energy: -557.470 where: short stacking energy: -243.796 Base-Backbone interact. energy: -0.784 local terms energy: -252.794860 where: bonds (distance) C4'-P energy: -48.125 bonds (distance) P-C4' energy: -48.372 flat angles C4'-P-C4' energy: -50.202 flat angles P-C4'-P energy: -35.942 tors. eta vs tors. theta energy: -70.153 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: 4 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -762.507373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.507373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.507373 (E_RNA) where: Base-Base interactions energy: -513.534 where: short stacking energy: -242.274 Base-Backbone interact. energy: -0.328 local terms energy: -248.645431 where: bonds (distance) C4'-P energy: -44.432 bonds (distance) P-C4' energy: -41.768 flat angles C4'-P-C4' energy: -54.274 flat angles P-C4'-P energy: -36.825 tors. eta vs tors. theta energy: -71.346 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: 3 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -727.882671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.882671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.882671 (E_RNA) where: Base-Base interactions energy: -476.277 where: short stacking energy: -236.442 Base-Backbone interact. energy: -2.410 local terms energy: -249.195033 where: bonds (distance) C4'-P energy: -40.880 bonds (distance) P-C4' energy: -45.859 flat angles C4'-P-C4' energy: -51.210 flat angles P-C4'-P energy: -38.534 tors. eta vs tors. theta energy: -72.713 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: 7 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -675.776821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.776821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.776821 (E_RNA) where: Base-Base interactions energy: -451.000 where: short stacking energy: -215.896 Base-Backbone interact. energy: -2.204 local terms energy: -222.572572 where: bonds (distance) C4'-P energy: -41.383 bonds (distance) P-C4' energy: -34.515 flat angles C4'-P-C4' energy: -47.589 flat angles P-C4'-P energy: -37.527 tors. eta vs tors. theta energy: -61.558 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: 5, replica: 5 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -607.236455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.236455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.236455 (E_RNA) where: Base-Base interactions energy: -394.975 where: short stacking energy: -183.931 Base-Backbone interact. energy: -1.557 local terms energy: -210.704357 where: bonds (distance) C4'-P energy: -43.236 bonds (distance) P-C4' energy: -41.317 flat angles C4'-P-C4' energy: -40.728 flat angles P-C4'-P energy: -34.550 tors. eta vs tors. theta energy: -50.873 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: 6, replica: 9 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -550.270729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.270729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.270729 (E_RNA) where: Base-Base interactions energy: -340.057 where: short stacking energy: -155.292 Base-Backbone interact. energy: -0.913 local terms energy: -209.300891 where: bonds (distance) C4'-P energy: -42.246 bonds (distance) P-C4' energy: -44.608 flat angles C4'-P-C4' energy: -48.326 flat angles P-C4'-P energy: -33.952 tors. eta vs tors. theta energy: -40.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -505.729588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.729588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.729588 (E_RNA) where: Base-Base interactions energy: -309.262 where: short stacking energy: -157.072 Base-Backbone interact. energy: -0.460 local terms energy: -196.008215 where: bonds (distance) C4'-P energy: -40.122 bonds (distance) P-C4' energy: -45.575 flat angles C4'-P-C4' energy: -50.456 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -37.983 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: 8, replica: 1 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -374.341495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.341495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.341495 (E_RNA) where: Base-Base interactions energy: -222.011 where: short stacking energy: -98.230 Base-Backbone interact. energy: 2.191 local terms energy: -154.521620 where: bonds (distance) C4'-P energy: -45.399 bonds (distance) P-C4' energy: -44.387 flat angles C4'-P-C4' energy: -37.688 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -10.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -308.891347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.891347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.891347 (E_RNA) where: Base-Base interactions energy: -163.800 where: short stacking energy: -82.869 Base-Backbone interact. energy: -1.797 local terms energy: -143.294436 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -42.523 flat angles C4'-P-C4' energy: -42.863 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -6.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -208.546507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.546507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.546507 (E_RNA) where: Base-Base interactions energy: -76.146 where: short stacking energy: -43.372 Base-Backbone interact. energy: -0.866 local terms energy: -131.533996 where: bonds (distance) C4'-P energy: -40.589 bonds (distance) P-C4' energy: -50.407 flat angles C4'-P-C4' energy: -34.851 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: 8.888 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: 1, replica: 2 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -784.969047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.969047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.969047 (E_RNA) where: Base-Base interactions energy: -535.721 where: short stacking energy: -233.826 Base-Backbone interact. energy: -0.965 local terms energy: -248.283435 where: bonds (distance) C4'-P energy: -51.146 bonds (distance) P-C4' energy: -51.589 flat angles C4'-P-C4' energy: -46.754 flat angles P-C4'-P energy: -39.476 tors. eta vs tors. theta energy: -59.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -730.761656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.761656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.761656 (E_RNA) where: Base-Base interactions energy: -477.615 where: short stacking energy: -231.528 Base-Backbone interact. energy: -0.213 local terms energy: -252.933717 where: bonds (distance) C4'-P energy: -42.276 bonds (distance) P-C4' energy: -52.182 flat angles C4'-P-C4' energy: -50.830 flat angles P-C4'-P energy: -38.679 tors. eta vs tors. theta energy: -68.966 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: 4 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -721.926144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.926144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.926144 (E_RNA) where: Base-Base interactions energy: -486.184 where: short stacking energy: -225.800 Base-Backbone interact. energy: 0.185 local terms energy: -235.927195 where: bonds (distance) C4'-P energy: -40.623 bonds (distance) P-C4' energy: -46.715 flat angles C4'-P-C4' energy: -45.831 flat angles P-C4'-P energy: -34.163 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: 7 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -685.152762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.152762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.152762 (E_RNA) where: Base-Base interactions energy: -468.242 where: short stacking energy: -231.343 Base-Backbone interact. energy: -0.884 local terms energy: -216.026450 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -41.514 flat angles C4'-P-C4' energy: -45.330 flat angles P-C4'-P energy: -37.091 tors. eta vs tors. theta energy: -62.828 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: 5 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -609.741666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.741666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.741666 (E_RNA) where: Base-Base interactions energy: -386.523 where: short stacking energy: -183.609 Base-Backbone interact. energy: -3.252 local terms energy: -219.966827 where: bonds (distance) C4'-P energy: -43.203 bonds (distance) P-C4' energy: -43.433 flat angles C4'-P-C4' energy: -42.631 flat angles P-C4'-P energy: -36.384 tors. eta vs tors. theta energy: -54.316 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: 9 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -540.063349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.063349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.063349 (E_RNA) where: Base-Base interactions energy: -340.721 where: short stacking energy: -160.834 Base-Backbone interact. energy: -0.345 local terms energy: -198.998019 where: bonds (distance) C4'-P energy: -42.127 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -51.690 flat angles P-C4'-P energy: -33.066 tors. eta vs tors. theta energy: -44.102 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: 7, replica: 6 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -523.582939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.582939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.582939 (E_RNA) where: Base-Base interactions energy: -329.403 where: short stacking energy: -177.518 Base-Backbone interact. energy: 0.088 local terms energy: -194.267878 where: bonds (distance) C4'-P energy: -39.290 bonds (distance) P-C4' energy: -33.992 flat angles C4'-P-C4' energy: -40.304 flat angles P-C4'-P energy: -31.048 tors. eta vs tors. theta energy: -49.634 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: 8, replica: 1 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -398.938869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.938869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.938869 (E_RNA) where: Base-Base interactions energy: -236.716 where: short stacking energy: -126.366 Base-Backbone interact. energy: 0.308 local terms energy: -162.531114 where: bonds (distance) C4'-P energy: -42.292 bonds (distance) P-C4' energy: -44.187 flat angles C4'-P-C4' energy: -37.076 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -24.654 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: 10 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -295.764257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.764257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.764257 (E_RNA) where: Base-Base interactions energy: -145.989 where: short stacking energy: -90.793 Base-Backbone interact. energy: -0.222 local terms energy: -149.553258 where: bonds (distance) C4'-P energy: -37.505 bonds (distance) P-C4' energy: -46.748 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -11.237 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: 10, replica: 8 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -209.260065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.260065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.260065 (E_RNA) where: Base-Base interactions energy: -80.007 where: short stacking energy: -75.638 Base-Backbone interact. energy: -0.664 local terms energy: -128.589089 where: bonds (distance) C4'-P energy: -34.862 bonds (distance) P-C4' energy: -36.659 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -23.396 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) replica 2 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 34307322 moves confirmed later: 37069579 all moves confirmed: 71376901 percent of confirmed moves: 8.922113 current total energy: -701.405679 recalc. total energy: -701.405679 replica 3 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 62230470 moves confirmed later: 73453020 all moves confirmed: 135683490 percent of confirmed moves: 16.960436 current total energy: -645.218962 recalc. total energy: -645.218962 replica 4 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 35247130 moves confirmed later: 38117231 all moves confirmed: 73364361 percent of confirmed moves: 9.170545 current total energy: -667.613184 recalc. total energy: -667.613184 replica 7 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 43373282 moves confirmed later: 48636189 all moves confirmed: 92009471 percent of confirmed moves: 11.501184 current total energy: -613.204123 recalc. total energy: -613.204123 replica 5 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 40067957 moves confirmed later: 44705409 all moves confirmed: 84773366 percent of confirmed moves: 10.596671 current total energy: -561.057432 recalc. total energy: -561.057432 replica 9 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 70933389 moves confirmed later: 84726557 all moves confirmed: 155659946 percent of confirmed moves: 19.457493 current total energy: -464.750181 recalc. total energy: -464.750181 replica 6 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 68565927 moves confirmed later: 81673327 all moves confirmed: 150239254 percent of confirmed moves: 18.779907 current total energy: -414.417843 recalc. total energy: -414.417843 replica 1 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 53578163 moves confirmed later: 62302439 all moves confirmed: 115880602 percent of confirmed moves: 14.485075 current total energy: -299.079772 recalc. total energy: -299.079772 replica 10 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 58347744 moves confirmed later: 68377457 all moves confirmed: 126725201 percent of confirmed moves: 15.840650 current total energy: -257.981376 recalc. total energy: -257.981376 replica 8 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 62471864 moves confirmed later: 73754087 all moves confirmed: 136225951 percent of confirmed moves: 17.028244 current total energy: -118.272456 recalc. total energy: -118.272456 out arg RESULTS//1/FAM223B_HuR-05247f9c_01 Time of doing 8000000 iterations: 12213.006 seconds